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 09:06:05 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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/9d/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 01:57:29 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/9d/analyzed_input/analyzed_2.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1180.57 COOR>REMARK E-NOE_restraints: 24.768 COOR>REMARK E-CDIH_restraints: 5.1164 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.934266E-02 COOR>REMARK RMS-CDIH_restraints: 0.763675 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:36 created by user: COOR>ATOM 1 HA MET 1 2.444 -0.998 -1.422 1.00 0.00 COOR>ATOM 2 CB MET 1 1.151 0.408 -2.396 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.238000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.550000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.585000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.294000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.524000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.382000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1758(MAXA= 36000) NBOND= 1755(MAXB= 36000) NTHETA= 3091(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2406(MAXA= 36000) NBOND= 2187(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1848(MAXA= 36000) NBOND= 1815(MAXB= 36000) NTHETA= 3121(MAXT= 36000) NGRP= 161(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2496(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1848(MAXA= 36000) NBOND= 1815(MAXB= 36000) NTHETA= 3121(MAXT= 36000) NGRP= 161(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2496(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1848(MAXA= 36000) NBOND= 1815(MAXB= 36000) NTHETA= 3121(MAXT= 36000) NGRP= 161(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2496(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2235(MAXA= 36000) NBOND= 2073(MAXB= 36000) NTHETA= 3250(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2883(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2241(MAXA= 36000) NBOND= 2077(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2889(MAXA= 36000) NBOND= 2509(MAXB= 36000) NTHETA= 3468(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2247(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2895(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2439(MAXA= 36000) NBOND= 2209(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3087(MAXA= 36000) NBOND= 2641(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2616(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 3377(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3264(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3267(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3267(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3354(MAXA= 36000) NBOND= 2819(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2952(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3600(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3147(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3795(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3936(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3936(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3465(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4113(MAXA= 36000) NBOND= 3325(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 916(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3558(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4206(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4350(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 995(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3735(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 790(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4383(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1006(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4413(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3990(MAXA= 36000) NBOND= 3243(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 875(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4230(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4251(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4899(MAXA= 36000) NBOND= 3849(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4254(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 963(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4902(MAXA= 36000) NBOND= 3851(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 1179(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5016(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4413(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5061(MAXA= 36000) NBOND= 3957(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4413(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5061(MAXA= 36000) NBOND= 3957(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4482(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1039(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5130(MAXA= 36000) NBOND= 4003(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1255(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4971 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/9d/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 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4971 SELRPN: 1677 atoms have been selected out of 4971 SELRPN: 1677 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9882 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 485460 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9141.588 grad(E)=16.927 E(BOND)=238.687 E(ANGL)=263.342 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1038.075 E(ELEC)=-11400.283 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9229.335 grad(E)=15.888 E(BOND)=243.715 E(ANGL)=270.382 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1030.070 E(ELEC)=-11492.092 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9346.479 grad(E)=15.541 E(BOND)=324.299 E(ANGL)=382.131 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1006.419 E(ELEC)=-11777.919 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9494.557 grad(E)=14.768 E(BOND)=439.472 E(ANGL)=312.032 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=985.943 E(ELEC)=-11950.594 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9553.886 grad(E)=14.980 E(BOND)=639.660 E(ANGL)=271.502 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=964.560 E(ELEC)=-12148.198 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9751.262 grad(E)=14.727 E(BOND)=674.773 E(ANGL)=273.092 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=968.232 E(ELEC)=-12385.948 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9891.005 grad(E)=15.919 E(BOND)=958.302 E(ANGL)=290.909 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=987.907 E(ELEC)=-12846.712 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10250.104 grad(E)=17.475 E(BOND)=837.177 E(ANGL)=335.624 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1027.702 E(ELEC)=-13169.198 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-10251.530 grad(E)=17.869 E(BOND)=837.761 E(ANGL)=350.493 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1032.353 E(ELEC)=-13190.727 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10570.614 grad(E)=17.250 E(BOND)=871.998 E(ANGL)=372.961 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1089.766 E(ELEC)=-13623.930 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-10589.315 grad(E)=16.289 E(BOND)=841.716 E(ANGL)=322.982 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1074.422 E(ELEC)=-13547.026 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10745.370 grad(E)=15.021 E(BOND)=626.824 E(ANGL)=297.670 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1065.062 E(ELEC)=-13453.516 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10746.180 grad(E)=14.883 E(BOND)=637.282 E(ANGL)=292.192 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1065.577 E(ELEC)=-13459.822 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10816.005 grad(E)=14.471 E(BOND)=543.792 E(ANGL)=274.492 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1061.755 E(ELEC)=-13414.636 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10831.165 grad(E)=14.678 E(BOND)=495.434 E(ANGL)=277.100 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1059.340 E(ELEC)=-13381.629 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10876.568 grad(E)=14.830 E(BOND)=433.255 E(ANGL)=342.458 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1050.020 E(ELEC)=-13420.890 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10879.402 grad(E)=14.589 E(BOND)=443.382 E(ANGL)=320.198 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1051.665 E(ELEC)=-13413.238 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10943.325 grad(E)=14.487 E(BOND)=399.789 E(ANGL)=316.708 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1049.269 E(ELEC)=-13427.681 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-11009.939 grad(E)=15.004 E(BOND)=369.685 E(ANGL)=314.422 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1049.608 E(ELEC)=-13462.245 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11191.275 grad(E)=14.992 E(BOND)=448.256 E(ANGL)=287.927 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1028.076 E(ELEC)=-13674.125 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485717 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11223.938 grad(E)=15.798 E(BOND)=537.637 E(ANGL)=308.845 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1023.020 E(ELEC)=-13812.031 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11205.747 grad(E)=16.886 E(BOND)=986.324 E(ANGL)=369.059 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1007.637 E(ELEC)=-14287.357 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11329.419 grad(E)=14.529 E(BOND)=706.356 E(ANGL)=279.904 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1010.668 E(ELEC)=-14044.937 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11364.113 grad(E)=14.393 E(BOND)=642.185 E(ANGL)=276.647 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1008.707 E(ELEC)=-14010.243 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11384.312 grad(E)=14.713 E(BOND)=564.355 E(ANGL)=284.022 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1006.031 E(ELEC)=-13957.311 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11443.916 grad(E)=14.445 E(BOND)=492.256 E(ANGL)=301.302 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1009.091 E(ELEC)=-13965.155 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11444.261 grad(E)=14.491 E(BOND)=487.910 E(ANGL)=305.652 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1009.420 E(ELEC)=-13965.833 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11503.033 grad(E)=14.422 E(BOND)=451.212 E(ANGL)=310.822 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1019.822 E(ELEC)=-14003.479 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0016 ----------------------- | Etotal =-11574.119 grad(E)=15.059 E(BOND)=421.383 E(ANGL)=346.914 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1063.223 E(ELEC)=-14124.229 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-11653.474 grad(E)=15.484 E(BOND)=499.560 E(ANGL)=287.953 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1121.333 E(ELEC)=-14280.909 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11669.433 grad(E)=14.856 E(BOND)=462.784 E(ANGL)=282.343 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1101.188 E(ELEC)=-14234.338 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11754.012 grad(E)=14.776 E(BOND)=502.530 E(ANGL)=293.237 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1119.310 E(ELEC)=-14387.678 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11754.015 grad(E)=14.783 E(BOND)=503.118 E(ANGL)=293.524 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1119.447 E(ELEC)=-14388.694 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11822.977 grad(E)=14.599 E(BOND)=503.408 E(ANGL)=290.822 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1120.965 E(ELEC)=-14456.762 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11823.016 grad(E)=14.611 E(BOND)=504.354 E(ANGL)=291.303 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1121.103 E(ELEC)=-14458.367 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11891.035 grad(E)=14.494 E(BOND)=510.138 E(ANGL)=313.783 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1116.600 E(ELEC)=-14550.146 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11895.188 grad(E)=14.674 E(BOND)=523.344 E(ANGL)=325.965 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1115.769 E(ELEC)=-14578.856 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-11936.641 grad(E)=14.926 E(BOND)=538.546 E(ANGL)=302.571 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1130.596 E(ELEC)=-14626.944 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11946.221 grad(E)=14.502 E(BOND)=527.823 E(ANGL)=296.790 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1124.264 E(ELEC)=-14613.690 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11989.749 grad(E)=14.351 E(BOND)=509.634 E(ANGL)=283.717 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1135.524 E(ELEC)=-14637.215 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4971 X-PLOR> vector do (refx=x) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 486241 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 =-11989.749 grad(E)=14.351 E(BOND)=509.634 E(ANGL)=283.717 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1135.524 E(ELEC)=-14637.215 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11959.030 grad(E)=14.172 E(BOND)=499.704 E(ANGL)=282.403 | | E(DIHE)=682.399 E(IMPR)=51.217 E(VDW )=1133.447 E(ELEC)=-14637.993 | | E(HARM)=0.001 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.997 grad(E)=14.463 E(BOND)=508.831 E(ANGL)=283.612 | | E(DIHE)=682.449 E(IMPR)=51.153 E(VDW )=1135.358 E(ELEC)=-14637.277 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=24.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11989.757 grad(E)=14.351 E(BOND)=509.629 E(ANGL)=283.717 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1135.523 E(ELEC)=-14637.215 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.430 grad(E)=14.475 E(BOND)=509.230 E(ANGL)=283.664 | | E(DIHE)=682.451 E(IMPR)=51.150 E(VDW )=1135.441 E(ELEC)=-14637.246 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11989.758 grad(E)=14.351 E(BOND)=509.627 E(ANGL)=283.717 | | E(DIHE)=682.453 E(IMPR)=6.253 E(VDW )=1135.523 E(ELEC)=-14637.216 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.042 grad(E)=14.344 E(BOND)=509.428 E(ANGL)=283.690 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.482 E(ELEC)=-14637.231 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.288 grad(E)=14.478 E(BOND)=509.329 E(ANGL)=283.677 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.461 E(ELEC)=-14637.239 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.042 grad(E)=14.344 E(BOND)=509.428 E(ANGL)=283.690 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.482 E(ELEC)=-14637.231 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.218 grad(E)=14.480 E(BOND)=509.379 E(ANGL)=283.684 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.472 E(ELEC)=-14637.235 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.042 grad(E)=14.344 E(BOND)=509.428 E(ANGL)=283.690 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.482 E(ELEC)=-14637.231 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.077 grad(E)=14.344 E(BOND)=509.404 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.200 grad(E)=14.480 E(BOND)=509.391 E(ANGL)=283.685 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.474 E(ELEC)=-14637.234 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.077 grad(E)=14.344 E(BOND)=509.404 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.191 grad(E)=14.480 E(BOND)=509.397 E(ANGL)=283.686 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.476 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.077 grad(E)=14.344 E(BOND)=509.404 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.185 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.476 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.077 grad(E)=14.344 E(BOND)=509.404 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.078 grad(E)=14.344 E(BOND)=509.403 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.078 grad(E)=14.344 E(BOND)=509.403 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.078 grad(E)=14.344 E(BOND)=509.403 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.403 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11959.352 grad(E)=14.165 E(BOND)=499.480 E(ANGL)=282.373 | | E(DIHE)=682.397 E(IMPR)=51.219 E(VDW )=1133.399 E(ELEC)=-14638.011 | | E(HARM)=0.001 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=24.720 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11946.325 grad(E)=14.455 E(BOND)=508.601 E(ANGL)=283.581 | | E(DIHE)=682.448 E(IMPR)=51.154 E(VDW )=1135.311 E(ELEC)=-14637.295 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=24.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.191 grad(E)=14.480 E(BOND)=509.397 E(ANGL)=283.686 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.476 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11945.184 grad(E)=14.481 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=51.149 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.43406 19.76322 19.24351 velocity [A/ps] : 0.00920 -0.02104 0.00004 ang. mom. [amu A/ps] : -39836.04461 35648.13089 -89932.32914 kin. ener. [Kcal/mol] : 0.15655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.43406 19.76322 19.24351 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)=-10548.453 E(kin)=1441.626 temperature=97.292 | | Etotal =-11990.079 grad(E)=14.344 E(BOND)=509.402 E(ANGL)=283.687 | | E(DIHE)=682.452 E(IMPR)=6.254 E(VDW )=1135.477 E(ELEC)=-14637.233 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10519.577 E(kin)=1534.060 temperature=103.530 | | Etotal =-12053.637 grad(E)=14.574 E(BOND)=684.759 E(ANGL)=522.007 | | E(DIHE)=669.645 E(IMPR)=87.310 E(VDW )=713.002 E(ELEC)=-15412.103 | | E(HARM)=654.647 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=23.245 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10395.642 E(kin)=1500.764 temperature=101.283 | | Etotal =-11896.406 grad(E)=15.087 E(BOND)=642.774 E(ANGL)=438.098 | | E(DIHE)=668.495 E(IMPR)=93.682 E(VDW )=735.734 E(ELEC)=-15045.318 | | E(HARM)=552.934 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=13.268 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.719 E(kin)=101.429 temperature=6.845 | | Etotal =119.510 grad(E)=1.284 E(BOND)=55.607 E(ANGL)=60.814 | | E(DIHE)=6.303 E(IMPR)=20.835 E(VDW )=116.622 E(ELEC)=215.777 | | E(HARM)=234.685 E(CDIH)=0.716 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 486849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10846.237 E(kin)=1512.905 temperature=102.103 | | Etotal =-12359.142 grad(E)=14.793 E(BOND)=606.752 E(ANGL)=490.163 | | E(DIHE)=652.496 E(IMPR)=117.262 E(VDW )=704.398 E(ELEC)=-15678.024 | | E(HARM)=733.751 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=11.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10700.311 E(kin)=1536.716 temperature=103.710 | | Etotal =-12237.028 grad(E)=14.416 E(BOND)=632.390 E(ANGL)=495.654 | | E(DIHE)=661.432 E(IMPR)=110.107 E(VDW )=704.305 E(ELEC)=-15589.831 | | E(HARM)=728.350 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=14.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.978 E(kin)=60.990 temperature=4.116 | | Etotal =94.887 grad(E)=1.020 E(BOND)=48.230 E(ANGL)=36.889 | | E(DIHE)=3.758 E(IMPR)=7.266 E(VDW )=17.342 E(ELEC)=79.318 | | E(HARM)=25.435 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10547.977 E(kin)=1518.740 temperature=102.496 | | Etotal =-12066.717 grad(E)=14.751 E(BOND)=637.582 E(ANGL)=466.876 | | E(DIHE)=664.963 E(IMPR)=101.895 E(VDW )=720.020 E(ELEC)=-15317.574 | | E(HARM)=640.642 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=14.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.473 E(kin)=85.598 temperature=5.777 | | Etotal =201.616 grad(E)=1.207 E(BOND)=52.308 E(ANGL)=57.946 | | E(DIHE)=6.277 E(IMPR)=17.632 E(VDW )=84.839 E(ELEC)=317.095 | | E(HARM)=188.559 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10956.534 E(kin)=1504.647 temperature=101.545 | | Etotal =-12461.181 grad(E)=13.912 E(BOND)=595.001 E(ANGL)=402.695 | | E(DIHE)=649.408 E(IMPR)=104.570 E(VDW )=701.139 E(ELEC)=-15546.259 | | E(HARM)=611.284 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=16.794 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10913.344 E(kin)=1499.319 temperature=101.186 | | Etotal =-12412.663 grad(E)=13.938 E(BOND)=611.411 E(ANGL)=452.200 | | E(DIHE)=652.538 E(IMPR)=114.331 E(VDW )=701.947 E(ELEC)=-15581.284 | | E(HARM)=620.322 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=11.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.794 E(kin)=49.292 temperature=3.327 | | Etotal =55.625 grad(E)=0.895 E(BOND)=44.835 E(ANGL)=39.117 | | E(DIHE)=2.704 E(IMPR)=7.708 E(VDW )=11.726 E(ELEC)=55.462 | | E(HARM)=43.638 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=2.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10669.766 E(kin)=1512.266 temperature=102.060 | | Etotal =-12182.032 grad(E)=14.480 E(BOND)=628.858 E(ANGL)=461.984 | | E(DIHE)=660.821 E(IMPR)=106.040 E(VDW )=713.995 E(ELEC)=-15405.477 | | E(HARM)=633.869 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=13.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.795 E(kin)=76.016 temperature=5.130 | | Etotal =233.936 grad(E)=1.177 E(BOND)=51.443 E(ANGL)=52.881 | | E(DIHE)=7.938 E(IMPR)=16.169 E(VDW )=70.120 E(ELEC)=288.985 | | E(HARM)=156.300 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10940.874 E(kin)=1447.437 temperature=97.684 | | Etotal =-12388.312 grad(E)=13.700 E(BOND)=633.958 E(ANGL)=459.811 | | E(DIHE)=666.293 E(IMPR)=94.438 E(VDW )=703.485 E(ELEC)=-15598.041 | | E(HARM)=633.155 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=14.571 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10958.545 E(kin)=1478.019 temperature=99.748 | | Etotal =-12436.564 grad(E)=13.856 E(BOND)=601.581 E(ANGL)=425.504 | | E(DIHE)=659.751 E(IMPR)=96.869 E(VDW )=706.919 E(ELEC)=-15552.894 | | E(HARM)=607.743 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=14.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.235 E(kin)=38.620 temperature=2.606 | | Etotal =40.144 grad(E)=0.701 E(BOND)=36.344 E(ANGL)=20.174 | | E(DIHE)=3.985 E(IMPR)=5.996 E(VDW )=4.368 E(ELEC)=22.237 | | E(HARM)=12.274 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10741.961 E(kin)=1503.704 temperature=101.482 | | Etotal =-12245.665 grad(E)=14.324 E(BOND)=622.039 E(ANGL)=452.864 | | E(DIHE)=660.554 E(IMPR)=103.747 E(VDW )=712.226 E(ELEC)=-15442.332 | | E(HARM)=627.337 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=13.614 | | 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 200 steps ----------------------- | E(kin)+E(total)=229.278 E(kin)=70.190 temperature=4.737 | | Etotal =231.505 grad(E)=1.111 E(BOND)=49.543 E(ANGL)=49.483 | | E(DIHE)=7.173 E(IMPR)=14.861 E(VDW )=60.843 E(ELEC)=258.520 | | E(HARM)=135.970 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.43582 19.76207 19.24320 velocity [A/ps] : 0.01317 0.05381 -0.01918 ang. mom. [amu A/ps] : 82134.41448 65551.89552 70443.92827 kin. ener. [Kcal/mol] : 1.02088 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.43582 19.76207 19.24320 velocity [A/ps] : 0.03289 0.01735 0.01086 ang. mom. [amu A/ps] : -5305.46556 30368.96062 206989.02996 kin. ener. [Kcal/mol] : 0.44579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.43582 19.76207 19.24320 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)=-10068.807 E(kin)=2952.660 temperature=199.269 | | Etotal =-13021.467 grad(E)=13.496 E(BOND)=633.958 E(ANGL)=459.811 | | E(DIHE)=666.293 E(IMPR)=94.438 E(VDW )=703.485 E(ELEC)=-15598.041 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=14.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8207.575 E(kin)=2780.206 temperature=187.630 | | Etotal =-10987.781 grad(E)=23.360 E(BOND)=1226.850 E(ANGL)=862.182 | | E(DIHE)=649.348 E(IMPR)=115.163 E(VDW )=599.938 E(ELEC)=-15493.157 | | E(HARM)=1029.371 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=17.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8919.718 E(kin)=2662.126 temperature=179.661 | | Etotal =-11581.844 grad(E)=20.817 E(BOND)=995.992 E(ANGL)=734.977 | | E(DIHE)=653.706 E(IMPR)=103.416 E(VDW )=635.076 E(ELEC)=-15547.989 | | E(HARM)=823.850 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=14.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=602.489 E(kin)=200.476 temperature=13.530 | | Etotal =502.281 grad(E)=2.114 E(BOND)=115.065 E(ANGL)=104.168 | | E(DIHE)=5.724 E(IMPR)=6.081 E(VDW )=32.175 E(ELEC)=42.034 | | E(HARM)=377.516 E(CDIH)=1.497 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 | ------------------------------------------------------------------------------- NBONDS: found 488022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8318.953 E(kin)=2910.903 temperature=196.450 | | Etotal =-11229.856 grad(E)=23.567 E(BOND)=1079.259 E(ANGL)=909.827 | | E(DIHE)=651.482 E(IMPR)=121.949 E(VDW )=696.813 E(ELEC)=-15684.263 | | E(HARM)=972.924 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=15.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8257.990 E(kin)=2987.585 temperature=201.626 | | Etotal =-11245.575 grad(E)=22.106 E(BOND)=1083.584 E(ANGL)=834.034 | | E(DIHE)=647.563 E(IMPR)=116.932 E(VDW )=651.490 E(ELEC)=-15587.108 | | E(HARM)=988.332 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=13.614 | | 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)=36.058 E(kin)=136.651 temperature=9.222 | | Etotal =135.649 grad(E)=1.539 E(BOND)=87.314 E(ANGL)=77.077 | | E(DIHE)=2.811 E(IMPR)=4.725 E(VDW )=35.335 E(ELEC)=79.378 | | E(HARM)=19.073 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=1.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8588.854 E(kin)=2824.856 temperature=190.643 | | Etotal =-11413.709 grad(E)=21.461 E(BOND)=1039.788 E(ANGL)=784.505 | | E(DIHE)=650.634 E(IMPR)=110.174 E(VDW )=643.283 E(ELEC)=-15567.549 | | E(HARM)=906.091 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=14.017 | | 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 100 steps ----------------------- | E(kin)+E(total)=540.016 E(kin)=236.459 temperature=15.958 | | Etotal =404.490 grad(E)=1.958 E(BOND)=111.130 E(ANGL)=104.158 | | E(DIHE)=5.456 E(IMPR)=8.679 E(VDW )=34.774 E(ELEC)=66.456 | | E(HARM)=279.651 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8289.899 E(kin)=3033.431 temperature=204.720 | | Etotal =-11323.330 grad(E)=21.372 E(BOND)=1053.415 E(ANGL)=776.137 | | E(DIHE)=660.471 E(IMPR)=112.252 E(VDW )=617.216 E(ELEC)=-15486.937 | | E(HARM)=930.346 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=12.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8325.270 E(kin)=2960.926 temperature=199.826 | | Etotal =-11286.195 grad(E)=21.887 E(BOND)=1070.585 E(ANGL)=803.543 | | E(DIHE)=655.752 E(IMPR)=110.456 E(VDW )=660.971 E(ELEC)=-15560.242 | | E(HARM)=952.185 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=14.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.353 E(kin)=110.877 temperature=7.483 | | Etotal =109.677 grad(E)=1.226 E(BOND)=83.019 E(ANGL)=62.984 | | E(DIHE)=2.664 E(IMPR)=4.646 E(VDW )=24.424 E(ELEC)=51.005 | | E(HARM)=12.253 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=1.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8500.992 E(kin)=2870.212 temperature=193.704 | | Etotal =-11371.205 grad(E)=21.603 E(BOND)=1050.054 E(ANGL)=790.851 | | E(DIHE)=652.340 E(IMPR)=110.268 E(VDW )=649.179 E(ELEC)=-15565.113 | | E(HARM)=921.456 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=14.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=458.293 E(kin)=213.278 temperature=14.394 | | Etotal =341.611 grad(E)=1.760 E(BOND)=103.641 E(ANGL)=92.928 | | E(DIHE)=5.295 E(IMPR)=7.578 E(VDW )=32.780 E(ELEC)=61.833 | | E(HARM)=229.475 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=1.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8358.895 E(kin)=2937.824 temperature=198.267 | | Etotal =-11296.719 grad(E)=21.753 E(BOND)=1070.316 E(ANGL)=729.410 | | E(DIHE)=669.381 E(IMPR)=100.184 E(VDW )=746.775 E(ELEC)=-15455.985 | | E(HARM)=817.381 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=21.870 | | 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)=-8341.424 E(kin)=2974.494 temperature=200.742 | | Etotal =-11315.918 grad(E)=21.844 E(BOND)=1058.902 E(ANGL)=781.361 | | E(DIHE)=670.195 E(IMPR)=111.996 E(VDW )=644.435 E(ELEC)=-15513.585 | | E(HARM)=908.730 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=16.788 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.040 E(kin)=82.508 temperature=5.568 | | Etotal =78.140 grad(E)=0.787 E(BOND)=62.704 E(ANGL)=41.558 | | E(DIHE)=2.661 E(IMPR)=6.332 E(VDW )=43.519 E(ELEC)=41.009 | | E(HARM)=35.534 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=2.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8461.100 E(kin)=2896.283 temperature=195.464 | | Etotal =-11357.383 grad(E)=21.663 E(BOND)=1052.266 E(ANGL)=788.479 | | E(DIHE)=656.804 E(IMPR)=110.700 E(VDW )=647.993 E(ELEC)=-15552.231 | | E(HARM)=918.274 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=14.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=402.988 E(kin)=194.568 temperature=13.131 | | Etotal =299.371 grad(E)=1.577 E(BOND)=95.151 E(ANGL)=83.218 | | E(DIHE)=9.087 E(IMPR)=7.325 E(VDW )=35.827 E(ELEC)=61.529 | | E(HARM)=199.599 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=2.300 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.43161 19.76009 19.24433 velocity [A/ps] : -0.00342 0.01121 0.01116 ang. mom. [amu A/ps] : -15919.54043-188551.52508 3603.65337 kin. ener. [Kcal/mol] : 0.07777 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.43161 19.76009 19.24433 velocity [A/ps] : -0.03787 0.01605 -0.01906 ang. mom. [amu A/ps] : 267502.77964 157093.10580 141916.93056 kin. ener. [Kcal/mol] : 0.61042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.43161 19.76009 19.24433 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)=-7601.793 E(kin)=4512.308 temperature=304.526 | | Etotal =-12114.100 grad(E)=21.372 E(BOND)=1070.316 E(ANGL)=729.410 | | E(DIHE)=669.381 E(IMPR)=100.184 E(VDW )=746.775 E(ELEC)=-15455.985 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=21.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5366.733 E(kin)=4298.551 temperature=290.100 | | Etotal =-9665.285 grad(E)=28.920 E(BOND)=1697.680 E(ANGL)=1145.817 | | E(DIHE)=668.787 E(IMPR)=134.261 E(VDW )=610.345 E(ELEC)=-15298.896 | | E(HARM)=1355.414 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=14.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6294.504 E(kin)=4078.960 temperature=275.280 | | Etotal =-10373.464 grad(E)=26.751 E(BOND)=1482.845 E(ANGL)=1048.948 | | E(DIHE)=671.162 E(IMPR)=121.237 E(VDW )=676.837 E(ELEC)=-15464.493 | | E(HARM)=1065.708 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=18.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=750.432 E(kin)=205.493 temperature=13.868 | | Etotal =658.423 grad(E)=1.703 E(BOND)=127.769 E(ANGL)=107.060 | | E(DIHE)=3.092 E(IMPR)=7.816 E(VDW )=60.046 E(ELEC)=103.226 | | E(HARM)=474.675 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=1.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5357.362 E(kin)=4387.214 temperature=296.084 | | Etotal =-9744.577 grad(E)=29.404 E(BOND)=1655.341 E(ANGL)=1257.597 | | E(DIHE)=652.525 E(IMPR)=136.100 E(VDW )=736.702 E(ELEC)=-15526.735 | | E(HARM)=1321.726 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=15.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5350.757 E(kin)=4447.524 temperature=300.154 | | Etotal =-9798.282 grad(E)=28.284 E(BOND)=1614.116 E(ANGL)=1172.069 | | E(DIHE)=658.807 E(IMPR)=134.958 E(VDW )=681.970 E(ELEC)=-15383.590 | | E(HARM)=1300.396 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=15.636 | | 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)=24.256 E(kin)=106.254 temperature=7.171 | | Etotal =105.185 grad(E)=0.930 E(BOND)=76.633 E(ANGL)=64.060 | | E(DIHE)=4.985 E(IMPR)=3.725 E(VDW )=31.278 E(ELEC)=65.233 | | E(HARM)=49.793 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=1.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5822.631 E(kin)=4263.242 temperature=287.717 | | Etotal =-10085.873 grad(E)=27.518 E(BOND)=1548.480 E(ANGL)=1110.509 | | E(DIHE)=664.985 E(IMPR)=128.097 E(VDW )=679.404 E(ELEC)=-15424.041 | | E(HARM)=1183.052 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=16.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=710.305 E(kin)=246.411 temperature=16.630 | | Etotal =552.269 grad(E)=1.572 E(BOND)=124.124 E(ANGL)=107.575 | | E(DIHE)=7.441 E(IMPR)=9.195 E(VDW )=47.943 E(ELEC)=95.351 | | E(HARM)=357.306 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=2.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5422.360 E(kin)=4468.690 temperature=301.582 | | Etotal =-9891.050 grad(E)=28.052 E(BOND)=1601.127 E(ANGL)=1161.602 | | E(DIHE)=656.961 E(IMPR)=129.285 E(VDW )=665.425 E(ELEC)=-15376.642 | | E(HARM)=1239.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=24.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5430.090 E(kin)=4456.216 temperature=300.740 | | Etotal =-9886.306 grad(E)=28.071 E(BOND)=1598.830 E(ANGL)=1159.744 | | E(DIHE)=652.489 E(IMPR)=125.112 E(VDW )=701.499 E(ELEC)=-15381.135 | | E(HARM)=1231.553 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=19.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.094 E(kin)=82.321 temperature=5.556 | | Etotal =81.344 grad(E)=0.711 E(BOND)=75.881 E(ANGL)=53.253 | | E(DIHE)=2.410 E(IMPR)=6.626 E(VDW )=34.036 E(ELEC)=74.095 | | E(HARM)=28.848 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5691.784 E(kin)=4327.567 temperature=292.058 | | Etotal =-10019.350 grad(E)=27.702 E(BOND)=1565.264 E(ANGL)=1126.920 | | E(DIHE)=660.820 E(IMPR)=127.102 E(VDW )=686.769 E(ELEC)=-15409.739 | | E(HARM)=1199.219 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=17.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=609.104 E(kin)=225.861 temperature=15.243 | | Etotal =463.023 grad(E)=1.372 E(BOND)=112.933 E(ANGL)=95.911 | | E(DIHE)=8.576 E(IMPR)=8.543 E(VDW )=45.022 E(ELEC)=91.106 | | E(HARM)=293.107 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=2.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5498.527 E(kin)=4527.767 temperature=305.569 | | Etotal =-10026.294 grad(E)=27.391 E(BOND)=1561.792 E(ANGL)=1134.890 | | E(DIHE)=678.450 E(IMPR)=133.817 E(VDW )=680.113 E(ELEC)=-15297.414 | | E(HARM)=1052.320 E(CDIH)=10.206 E(NCS )=0.000 E(NOE )=19.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5439.165 E(kin)=4459.822 temperature=300.984 | | Etotal =-9898.987 grad(E)=28.037 E(BOND)=1593.174 E(ANGL)=1139.836 | | E(DIHE)=668.649 E(IMPR)=134.302 E(VDW )=669.186 E(ELEC)=-15366.702 | | E(HARM)=1235.942 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=19.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.475 E(kin)=59.555 temperature=4.019 | | Etotal =65.937 grad(E)=0.581 E(BOND)=61.185 E(ANGL)=45.491 | | E(DIHE)=5.801 E(IMPR)=4.802 E(VDW )=8.784 E(ELEC)=67.455 | | E(HARM)=82.208 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5628.629 E(kin)=4360.631 temperature=294.289 | | Etotal =-9989.260 grad(E)=27.786 E(BOND)=1572.241 E(ANGL)=1130.149 | | E(DIHE)=662.777 E(IMPR)=128.902 E(VDW )=682.373 E(ELEC)=-15398.980 | | E(HARM)=1208.400 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=18.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=538.793 E(kin)=205.976 temperature=13.901 | | Etotal =405.704 grad(E)=1.232 E(BOND)=103.186 E(ANGL)=86.301 | | E(DIHE)=8.664 E(IMPR)=8.380 E(VDW )=39.969 E(ELEC)=87.807 | | E(HARM)=257.636 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=3.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.43237 19.76156 19.24085 velocity [A/ps] : 0.01973 0.01321 -0.00839 ang. mom. [amu A/ps] : 1670.22354 121492.75204 -98638.67921 kin. ener. [Kcal/mol] : 0.18836 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.43237 19.76156 19.24085 velocity [A/ps] : 0.05048 0.00730 0.02370 ang. mom. [amu A/ps] : 395124.89683 -21688.75964 235485.40095 kin. ener. [Kcal/mol] : 0.93965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.43237 19.76156 19.24085 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)=-5200.598 E(kin)=5878.016 temperature=396.694 | | Etotal =-11078.614 grad(E)=27.023 E(BOND)=1561.792 E(ANGL)=1134.890 | | E(DIHE)=678.450 E(IMPR)=133.817 E(VDW )=680.113 E(ELEC)=-15297.414 | | E(HARM)=0.000 E(CDIH)=10.206 E(NCS )=0.000 E(NOE )=19.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2434.596 E(kin)=5753.963 temperature=388.322 | | Etotal =-8188.559 grad(E)=33.750 E(BOND)=2210.414 E(ANGL)=1556.516 | | E(DIHE)=672.426 E(IMPR)=161.552 E(VDW )=530.963 E(ELEC)=-15058.548 | | E(HARM)=1716.274 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=14.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3594.895 E(kin)=5473.700 temperature=369.408 | | Etotal =-9068.595 grad(E)=31.631 E(BOND)=1971.621 E(ANGL)=1377.417 | | E(DIHE)=678.088 E(IMPR)=149.593 E(VDW )=669.858 E(ELEC)=-15250.729 | | E(HARM)=1305.084 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=927.552 E(kin)=229.903 temperature=15.516 | | Etotal =816.652 grad(E)=1.584 E(BOND)=145.661 E(ANGL)=116.002 | | E(DIHE)=2.633 E(IMPR)=7.363 E(VDW )=78.131 E(ELEC)=129.328 | | E(HARM)=588.330 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2422.368 E(kin)=5811.170 temperature=392.183 | | Etotal =-8233.537 grad(E)=34.078 E(BOND)=2173.730 E(ANGL)=1649.873 | | E(DIHE)=663.487 E(IMPR)=149.032 E(VDW )=733.407 E(ELEC)=-15300.533 | | E(HARM)=1653.352 E(CDIH)=12.496 E(NCS )=0.000 E(NOE )=31.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.342 E(kin)=5927.174 temperature=400.012 | | Etotal =-8370.516 grad(E)=33.245 E(BOND)=2136.869 E(ANGL)=1522.623 | | E(DIHE)=671.227 E(IMPR)=155.604 E(VDW )=623.078 E(ELEC)=-15087.430 | | E(HARM)=1576.976 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=21.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.695 E(kin)=92.744 temperature=6.259 | | Etotal =93.117 grad(E)=0.722 E(BOND)=82.824 E(ANGL)=68.084 | | E(DIHE)=4.880 E(IMPR)=5.943 E(VDW )=70.931 E(ELEC)=104.822 | | E(HARM)=49.815 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=6.267 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3019.118 E(kin)=5700.437 temperature=384.710 | | Etotal =-8719.555 grad(E)=32.438 E(BOND)=2054.245 E(ANGL)=1450.020 | | E(DIHE)=674.658 E(IMPR)=152.599 E(VDW )=646.468 E(ELEC)=-15169.079 | | E(HARM)=1441.030 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=21.094 | | 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 100 steps ----------------------- | E(kin)+E(total)=872.941 E(kin)=286.598 temperature=19.342 | | Etotal =677.956 grad(E)=1.472 E(BOND)=144.448 E(ANGL)=119.654 | | E(DIHE)=5.210 E(IMPR)=7.334 E(VDW )=78.198 E(ELEC)=143.260 | | E(HARM)=439.077 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=5.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2493.953 E(kin)=5939.845 temperature=400.867 | | Etotal =-8433.798 grad(E)=32.997 E(BOND)=2088.189 E(ANGL)=1443.284 | | E(DIHE)=660.547 E(IMPR)=149.342 E(VDW )=667.531 E(ELEC)=-14990.060 | | E(HARM)=1507.336 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=25.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.404 E(kin)=5940.159 temperature=400.888 | | Etotal =-8439.562 grad(E)=33.145 E(BOND)=2121.738 E(ANGL)=1509.921 | | E(DIHE)=661.982 E(IMPR)=152.585 E(VDW )=703.369 E(ELEC)=-15171.603 | | E(HARM)=1554.570 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=16.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.567 E(kin)=79.969 temperature=5.397 | | Etotal =83.734 grad(E)=0.513 E(BOND)=60.813 E(ANGL)=59.115 | | E(DIHE)=1.914 E(IMPR)=4.144 E(VDW )=15.578 E(ELEC)=92.949 | | E(HARM)=51.286 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2845.880 E(kin)=5780.344 temperature=390.103 | | Etotal =-8626.224 grad(E)=32.674 E(BOND)=2076.743 E(ANGL)=1469.987 | | E(DIHE)=670.432 E(IMPR)=152.594 E(VDW )=665.435 E(ELEC)=-15169.921 | | E(HARM)=1478.877 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=19.600 | | 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 150 steps ----------------------- | E(kin)+E(total)=754.295 E(kin)=263.933 temperature=17.812 | | Etotal =571.117 grad(E)=1.282 E(BOND)=127.103 E(ANGL)=107.270 | | E(DIHE)=7.418 E(IMPR)=6.449 E(VDW )=69.835 E(ELEC)=128.699 | | E(HARM)=363.685 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=5.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2595.355 E(kin)=5976.848 temperature=403.364 | | Etotal =-8572.204 grad(E)=32.420 E(BOND)=2056.810 E(ANGL)=1423.177 | | E(DIHE)=675.609 E(IMPR)=140.894 E(VDW )=696.042 E(ELEC)=-15063.763 | | E(HARM)=1464.557 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=22.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2527.112 E(kin)=5945.049 temperature=401.218 | | Etotal =-8472.162 grad(E)=33.095 E(BOND)=2116.026 E(ANGL)=1481.457 | | E(DIHE)=667.365 E(IMPR)=155.538 E(VDW )=636.700 E(ELEC)=-15091.639 | | E(HARM)=1526.820 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=26.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.329 E(kin)=66.354 temperature=4.478 | | Etotal =82.583 grad(E)=0.536 E(BOND)=76.046 E(ANGL)=43.182 | | E(DIHE)=5.014 E(IMPR)=4.484 E(VDW )=31.123 E(ELEC)=59.463 | | E(HARM)=33.852 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=4.748 | | 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)=-2766.188 E(kin)=5821.521 temperature=392.882 | | Etotal =-8587.709 grad(E)=32.779 E(BOND)=2086.564 E(ANGL)=1472.855 | | E(DIHE)=669.665 E(IMPR)=153.330 E(VDW )=658.251 E(ELEC)=-15150.350 | | E(HARM)=1490.863 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=21.233 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=668.082 E(kin)=241.729 temperature=16.314 | | Etotal =500.786 grad(E)=1.156 E(BOND)=117.692 E(ANGL)=95.504 | | E(DIHE)=7.022 E(IMPR)=6.152 E(VDW )=63.677 E(ELEC)=120.231 | | E(HARM)=316.098 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42562 19.75909 19.23371 velocity [A/ps] : 0.00735 0.00525 -0.01065 ang. mom. [amu A/ps] : 217854.91257-170491.80558 75526.82450 kin. ener. [Kcal/mol] : 0.05794 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42562 19.75909 19.23371 velocity [A/ps] : -0.03042 -0.00731 -0.02151 ang. mom. [amu A/ps] : -92645.03094 105132.38572 91494.12232 kin. ener. [Kcal/mol] : 0.42817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42562 19.75909 19.23371 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)=-2714.953 E(kin)=7321.807 temperature=494.133 | | Etotal =-10036.761 grad(E)=31.932 E(BOND)=2056.810 E(ANGL)=1423.177 | | E(DIHE)=675.609 E(IMPR)=140.894 E(VDW )=696.042 E(ELEC)=-15063.763 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=22.745 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=564.393 E(kin)=7237.354 temperature=488.433 | | Etotal =-6672.960 grad(E)=38.537 E(BOND)=2653.061 E(ANGL)=1920.617 | | E(DIHE)=659.996 E(IMPR)=174.732 E(VDW )=499.351 E(ELEC)=-14665.271 | | E(HARM)=2038.951 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=31.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-916.960 E(kin)=6871.268 temperature=463.727 | | Etotal =-7788.228 grad(E)=36.306 E(BOND)=2454.678 E(ANGL)=1760.466 | | E(DIHE)=667.783 E(IMPR)=160.822 E(VDW )=654.951 E(ELEC)=-15028.164 | | E(HARM)=1504.386 E(CDIH)=12.764 E(NCS )=0.000 E(NOE )=24.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1078.703 E(kin)=219.823 temperature=14.835 | | Etotal =992.903 grad(E)=1.570 E(BOND)=162.532 E(ANGL)=129.755 | | E(DIHE)=4.138 E(IMPR)=10.013 E(VDW )=122.979 E(ELEC)=186.437 | | E(HARM)=702.510 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=491.619 E(kin)=7333.220 temperature=494.903 | | Etotal =-6841.601 grad(E)=38.868 E(BOND)=2681.351 E(ANGL)=2086.611 | | E(DIHE)=671.353 E(IMPR)=172.440 E(VDW )=728.914 E(ELEC)=-15054.034 | | E(HARM)=1842.531 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=21.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=583.441 E(kin)=7423.963 temperature=501.027 | | Etotal =-6840.522 grad(E)=38.227 E(BOND)=2679.433 E(ANGL)=1934.476 | | E(DIHE)=667.308 E(IMPR)=165.462 E(VDW )=581.790 E(ELEC)=-14782.611 | | E(HARM)=1879.031 E(CDIH)=13.061 E(NCS )=0.000 E(NOE )=21.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.946 E(kin)=90.480 temperature=6.106 | | Etotal =111.901 grad(E)=0.635 E(BOND)=92.373 E(ANGL)=67.195 | | E(DIHE)=4.202 E(IMPR)=5.216 E(VDW )=58.588 E(ELEC)=113.877 | | E(HARM)=53.096 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-166.760 E(kin)=7147.615 temperature=482.377 | | Etotal =-7314.375 grad(E)=37.266 E(BOND)=2567.055 E(ANGL)=1847.471 | | E(DIHE)=667.546 E(IMPR)=163.142 E(VDW )=618.371 E(ELEC)=-14905.388 | | E(HARM)=1691.708 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=22.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1070.757 E(kin)=323.454 temperature=21.829 | | Etotal =850.721 grad(E)=1.535 E(BOND)=173.503 E(ANGL)=135.076 | | E(DIHE)=4.177 E(IMPR)=8.314 E(VDW )=103.035 E(ELEC)=197.326 | | E(HARM)=532.222 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=358.403 E(kin)=7397.542 temperature=499.244 | | Etotal =-7039.138 grad(E)=37.935 E(BOND)=2662.865 E(ANGL)=1866.727 | | E(DIHE)=682.781 E(IMPR)=163.498 E(VDW )=656.688 E(ELEC)=-14867.401 | | E(HARM)=1760.816 E(CDIH)=11.665 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)=380.253 E(kin)=7431.506 temperature=501.536 | | Etotal =-7051.253 grad(E)=37.949 E(BOND)=2658.586 E(ANGL)=1908.989 | | E(DIHE)=672.998 E(IMPR)=156.745 E(VDW )=716.726 E(ELEC)=-15014.701 | | E(HARM)=1817.206 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=20.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.160 E(kin)=79.150 temperature=5.342 | | Etotal =78.833 grad(E)=0.512 E(BOND)=67.530 E(ANGL)=58.836 | | E(DIHE)=4.045 E(IMPR)=6.825 E(VDW )=38.687 E(ELEC)=90.670 | | E(HARM)=41.164 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=15.578 E(kin)=7242.245 temperature=488.763 | | Etotal =-7226.667 grad(E)=37.494 E(BOND)=2597.566 E(ANGL)=1867.977 | | E(DIHE)=669.363 E(IMPR)=161.009 E(VDW )=651.156 E(ELEC)=-14941.825 | | E(HARM)=1733.541 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=21.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=912.021 E(kin)=299.577 temperature=20.218 | | Etotal =707.065 grad(E)=1.328 E(BOND)=153.137 E(ANGL)=118.990 | | E(DIHE)=4.867 E(IMPR)=8.408 E(VDW )=98.621 E(ELEC)=177.071 | | E(HARM)=439.209 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=4.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=396.566 E(kin)=7471.512 temperature=504.236 | | Etotal =-7074.946 grad(E)=37.651 E(BOND)=2600.867 E(ANGL)=1858.414 | | E(DIHE)=683.911 E(IMPR)=172.480 E(VDW )=675.942 E(ELEC)=-14826.901 | | E(HARM)=1730.557 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=404.541 E(kin)=7403.977 temperature=499.678 | | Etotal =-6999.436 grad(E)=38.057 E(BOND)=2653.184 E(ANGL)=1915.369 | | E(DIHE)=684.990 E(IMPR)=169.768 E(VDW )=644.252 E(ELEC)=-14873.082 | | E(HARM)=1769.347 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=25.748 | | 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)=26.275 E(kin)=58.085 temperature=3.920 | | Etotal =57.890 grad(E)=0.296 E(BOND)=71.953 E(ANGL)=49.154 | | E(DIHE)=2.175 E(IMPR)=6.687 E(VDW )=21.896 E(ELEC)=52.080 | | E(HARM)=25.284 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=3.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=112.819 E(kin)=7282.678 temperature=491.492 | | Etotal =-7169.860 grad(E)=37.635 E(BOND)=2611.470 E(ANGL)=1879.825 | | E(DIHE)=673.270 E(IMPR)=163.199 E(VDW )=649.430 E(ELEC)=-14924.639 | | E(HARM)=1742.493 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=22.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=807.699 E(kin)=270.292 temperature=18.241 | | Etotal =620.866 grad(E)=1.185 E(BOND)=139.508 E(ANGL)=107.908 | | E(DIHE)=8.046 E(IMPR)=8.865 E(VDW )=86.159 E(ELEC)=158.366 | | E(HARM)=380.892 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.05018 0.01845 0.04459 ang. mom. [amu A/ps] : 15013.71748 4783.22671 162741.12758 kin. ener. [Kcal/mol] : 1.43942 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.04066 -0.02906 0.02843 ang. mom. [amu A/ps] : 224470.36997 278246.06051 51584.75578 kin. ener. [Kcal/mol] : 0.98194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 487888 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)=46.598 E(kin)=7484.277 temperature=505.098 | | Etotal =-7437.680 grad(E)=37.139 E(BOND)=2600.867 E(ANGL)=1858.414 | | E(DIHE)=2051.734 E(IMPR)=172.480 E(VDW )=675.942 E(ELEC)=-14826.901 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-257.654 E(kin)=7538.020 temperature=508.724 | | Etotal =-7795.674 grad(E)=36.540 E(BOND)=2399.451 E(ANGL)=2068.218 | | E(DIHE)=1709.439 E(IMPR)=193.190 E(VDW )=555.658 E(ELEC)=-14771.842 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=34.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-63.125 E(kin)=7447.273 temperature=502.600 | | Etotal =-7510.398 grad(E)=37.150 E(BOND)=2547.765 E(ANGL)=2010.039 | | E(DIHE)=1834.199 E(IMPR)=181.571 E(VDW )=686.879 E(ELEC)=-14812.488 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=26.541 | | 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)=87.388 E(kin)=70.403 temperature=4.751 | | Etotal =124.734 grad(E)=0.349 E(BOND)=66.308 E(ANGL)=76.898 | | E(DIHE)=96.889 E(IMPR)=11.114 E(VDW )=103.966 E(ELEC)=65.508 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-598.715 E(kin)=7354.732 temperature=496.355 | | Etotal =-7953.447 grad(E)=37.068 E(BOND)=2405.665 E(ANGL)=2199.002 | | E(DIHE)=1639.162 E(IMPR)=210.054 E(VDW )=514.272 E(ELEC)=-14986.077 | | E(HARM)=0.000 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=47.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-489.994 E(kin)=7448.656 temperature=502.693 | | Etotal =-7938.649 grad(E)=36.573 E(BOND)=2467.055 E(ANGL)=2087.610 | | E(DIHE)=1668.383 E(IMPR)=200.839 E(VDW )=473.626 E(ELEC)=-14888.662 | | E(HARM)=0.000 E(CDIH)=16.820 E(NCS )=0.000 E(NOE )=35.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.487 E(kin)=60.626 temperature=4.091 | | Etotal =108.274 grad(E)=0.414 E(BOND)=63.791 E(ANGL)=48.068 | | E(DIHE)=13.923 E(IMPR)=7.516 E(VDW )=73.242 E(ELEC)=56.703 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=6.230 | | 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)=-276.559 E(kin)=7447.964 temperature=502.647 | | Etotal =-7724.524 grad(E)=36.862 E(BOND)=2507.410 E(ANGL)=2048.824 | | E(DIHE)=1751.291 E(IMPR)=191.205 E(VDW )=580.252 E(ELEC)=-14850.575 | | E(HARM)=0.000 E(CDIH)=15.958 E(NCS )=0.000 E(NOE )=31.110 | | 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 100 steps ----------------------- | E(kin)+E(total)=236.246 E(kin)=65.700 temperature=4.434 | | Etotal =243.907 grad(E)=0.480 E(BOND)=76.560 E(ANGL)=74.941 | | E(DIHE)=108.002 E(IMPR)=13.521 E(VDW )=139.485 E(ELEC)=72.138 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=8.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-899.797 E(kin)=7457.090 temperature=503.263 | | Etotal =-8356.886 grad(E)=35.893 E(BOND)=2293.041 E(ANGL)=2145.827 | | E(DIHE)=1597.334 E(IMPR)=237.146 E(VDW )=564.036 E(ELEC)=-15243.921 | | E(HARM)=0.000 E(CDIH)=14.275 E(NCS )=0.000 E(NOE )=35.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-732.727 E(kin)=7446.945 temperature=502.578 | | Etotal =-8179.672 grad(E)=36.308 E(BOND)=2438.898 E(ANGL)=2090.773 | | E(DIHE)=1610.661 E(IMPR)=217.565 E(VDW )=551.105 E(ELEC)=-15145.437 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=40.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.941 E(kin)=48.759 temperature=3.291 | | Etotal =103.010 grad(E)=0.350 E(BOND)=57.670 E(ANGL)=39.010 | | E(DIHE)=16.163 E(IMPR)=8.890 E(VDW )=12.033 E(ELEC)=85.096 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-428.615 E(kin)=7447.624 temperature=502.624 | | Etotal =-7876.240 grad(E)=36.677 E(BOND)=2484.573 E(ANGL)=2062.807 | | E(DIHE)=1704.414 E(IMPR)=199.992 E(VDW )=570.537 E(ELEC)=-14948.862 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=292.914 E(kin)=60.584 temperature=4.089 | | Etotal =298.719 grad(E)=0.512 E(BOND)=77.842 E(ANGL)=68.135 | | E(DIHE)=110.717 E(IMPR)=17.396 E(VDW )=114.925 E(ELEC)=158.757 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=8.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-988.811 E(kin)=7413.488 temperature=500.320 | | Etotal =-8402.299 grad(E)=36.124 E(BOND)=2372.927 E(ANGL)=2087.504 | | E(DIHE)=1589.954 E(IMPR)=226.139 E(VDW )=593.644 E(ELEC)=-15317.082 | | E(HARM)=0.000 E(CDIH)=20.772 E(NCS )=0.000 E(NOE )=23.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-933.725 E(kin)=7418.804 temperature=500.679 | | Etotal =-8352.529 grad(E)=36.125 E(BOND)=2413.822 E(ANGL)=2115.294 | | E(DIHE)=1587.538 E(IMPR)=234.345 E(VDW )=572.848 E(ELEC)=-15325.357 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=33.870 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.505 E(kin)=49.323 temperature=3.329 | | Etotal =67.531 grad(E)=0.338 E(BOND)=55.334 E(ANGL)=37.582 | | E(DIHE)=10.656 E(IMPR)=7.890 E(VDW )=19.036 E(ELEC)=63.177 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=6.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-554.893 E(kin)=7440.419 temperature=502.138 | | Etotal =-7995.312 grad(E)=36.539 E(BOND)=2466.885 E(ANGL)=2075.929 | | E(DIHE)=1675.195 E(IMPR)=208.580 E(VDW )=571.115 E(ELEC)=-15042.986 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=34.123 | | 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 200 steps ----------------------- | E(kin)+E(total)=335.682 E(kin)=59.302 temperature=4.002 | | Etotal =332.565 grad(E)=0.532 E(BOND)=79.048 E(ANGL)=65.966 | | E(DIHE)=108.551 E(IMPR)=21.536 E(VDW )=99.987 E(ELEC)=215.589 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1131.517 E(kin)=7507.527 temperature=506.667 | | Etotal =-8639.045 grad(E)=35.171 E(BOND)=2315.006 E(ANGL)=2024.299 | | E(DIHE)=1584.685 E(IMPR)=229.958 E(VDW )=565.329 E(ELEC)=-15410.231 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=37.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1082.025 E(kin)=7426.332 temperature=501.187 | | Etotal =-8508.357 grad(E)=35.944 E(BOND)=2389.916 E(ANGL)=2083.530 | | E(DIHE)=1566.024 E(IMPR)=225.161 E(VDW )=546.341 E(ELEC)=-15372.153 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=35.206 | | 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)=50.285 E(kin)=46.672 temperature=3.150 | | Etotal =60.458 grad(E)=0.243 E(BOND)=50.114 E(ANGL)=42.196 | | E(DIHE)=16.092 E(IMPR)=6.565 E(VDW )=39.506 E(ELEC)=62.661 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-660.319 E(kin)=7437.602 temperature=501.948 | | Etotal =-8097.921 grad(E)=36.420 E(BOND)=2451.491 E(ANGL)=2077.449 | | E(DIHE)=1653.361 E(IMPR)=211.896 E(VDW )=566.160 E(ELEC)=-15108.819 | | E(HARM)=0.000 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=34.339 | | 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 250 steps ----------------------- | E(kin)+E(total)=367.574 E(kin)=57.278 temperature=3.866 | | Etotal =362.388 grad(E)=0.543 E(BOND)=80.306 E(ANGL)=62.020 | | E(DIHE)=106.702 E(IMPR)=20.583 E(VDW )=91.696 E(ELEC)=235.169 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1377.123 E(kin)=7489.592 temperature=505.456 | | Etotal =-8866.715 grad(E)=35.447 E(BOND)=2383.845 E(ANGL)=2024.438 | | E(DIHE)=1542.237 E(IMPR)=227.098 E(VDW )=477.275 E(ELEC)=-15557.774 | | E(HARM)=0.000 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=23.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1188.018 E(kin)=7439.720 temperature=502.090 | | Etotal =-8627.738 grad(E)=35.781 E(BOND)=2379.238 E(ANGL)=2092.722 | | E(DIHE)=1556.273 E(IMPR)=237.935 E(VDW )=559.633 E(ELEC)=-15506.238 | | E(HARM)=0.000 E(CDIH)=19.112 E(NCS )=0.000 E(NOE )=33.587 | | 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)=71.841 E(kin)=62.608 temperature=4.225 | | Etotal =113.461 grad(E)=0.392 E(BOND)=55.517 E(ANGL)=44.679 | | E(DIHE)=14.670 E(IMPR)=7.216 E(VDW )=41.751 E(ELEC)=46.729 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=5.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-748.269 E(kin)=7437.955 temperature=501.971 | | Etotal =-8186.224 grad(E)=36.314 E(BOND)=2439.449 E(ANGL)=2079.994 | | E(DIHE)=1637.180 E(IMPR)=216.236 E(VDW )=565.072 E(ELEC)=-15175.056 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=34.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=390.036 E(kin)=58.206 temperature=3.928 | | Etotal =388.034 grad(E)=0.573 E(BOND)=81.320 E(ANGL)=59.754 | | E(DIHE)=104.081 E(IMPR)=21.352 E(VDW )=85.459 E(ELEC)=261.509 | | E(HARM)=0.000 E(CDIH)=4.720 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 | ------------------------------------------------------------------------------- NBONDS: found 508712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1429.037 E(kin)=7391.276 temperature=498.821 | | Etotal =-8820.313 grad(E)=35.957 E(BOND)=2376.487 E(ANGL)=2079.185 | | E(DIHE)=1538.425 E(IMPR)=209.214 E(VDW )=572.455 E(ELEC)=-15637.241 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=25.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1424.055 E(kin)=7414.636 temperature=500.398 | | Etotal =-8838.691 grad(E)=35.513 E(BOND)=2350.215 E(ANGL)=2053.487 | | E(DIHE)=1536.157 E(IMPR)=230.315 E(VDW )=552.174 E(ELEC)=-15608.827 | | E(HARM)=0.000 E(CDIH)=17.346 E(NCS )=0.000 E(NOE )=30.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.869 E(kin)=55.348 temperature=3.735 | | Etotal =57.709 grad(E)=0.434 E(BOND)=46.466 E(ANGL)=49.279 | | E(DIHE)=2.386 E(IMPR)=8.514 E(VDW )=24.626 E(ELEC)=38.237 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-844.810 E(kin)=7434.624 temperature=501.747 | | Etotal =-8279.434 grad(E)=36.199 E(BOND)=2426.701 E(ANGL)=2076.208 | | E(DIHE)=1622.748 E(IMPR)=218.247 E(VDW )=563.229 E(ELEC)=-15237.023 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=431.716 E(kin)=58.379 temperature=3.940 | | Etotal =426.221 grad(E)=0.622 E(BOND)=83.377 E(ANGL)=59.105 | | E(DIHE)=102.644 E(IMPR)=20.625 E(VDW )=79.793 E(ELEC)=286.123 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1409.721 E(kin)=7393.917 temperature=498.999 | | Etotal =-8803.638 grad(E)=35.925 E(BOND)=2362.476 E(ANGL)=2116.552 | | E(DIHE)=1532.778 E(IMPR)=238.906 E(VDW )=533.897 E(ELEC)=-15637.905 | | E(HARM)=0.000 E(CDIH)=20.570 E(NCS )=0.000 E(NOE )=29.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1420.584 E(kin)=7406.867 temperature=499.873 | | Etotal =-8827.451 grad(E)=35.498 E(BOND)=2350.410 E(ANGL)=2054.196 | | E(DIHE)=1533.369 E(IMPR)=233.981 E(VDW )=560.809 E(ELEC)=-15608.378 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=34.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.807 E(kin)=45.665 temperature=3.082 | | Etotal =49.819 grad(E)=0.396 E(BOND)=47.776 E(ANGL)=41.635 | | E(DIHE)=8.838 E(IMPR)=11.694 E(VDW )=16.803 E(ELEC)=30.325 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-916.782 E(kin)=7431.154 temperature=501.512 | | Etotal =-8347.936 grad(E)=36.111 E(BOND)=2417.165 E(ANGL)=2073.456 | | E(DIHE)=1611.575 E(IMPR)=220.214 E(VDW )=562.927 E(ELEC)=-15283.442 | | E(HARM)=0.000 E(CDIH)=16.355 E(NCS )=0.000 E(NOE )=33.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=446.515 E(kin)=57.681 temperature=3.893 | | Etotal =438.308 grad(E)=0.641 E(BOND)=83.694 E(ANGL)=57.675 | | E(DIHE)=100.510 E(IMPR)=20.406 E(VDW )=74.880 E(ELEC)=294.671 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=6.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1451.869 E(kin)=7393.843 temperature=498.994 | | Etotal =-8845.713 grad(E)=35.746 E(BOND)=2346.124 E(ANGL)=2114.977 | | E(DIHE)=1539.936 E(IMPR)=221.739 E(VDW )=517.191 E(ELEC)=-15627.473 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.785 E(kin)=7414.300 temperature=500.375 | | Etotal =-8829.085 grad(E)=35.498 E(BOND)=2346.053 E(ANGL)=2083.347 | | E(DIHE)=1535.908 E(IMPR)=239.926 E(VDW )=530.198 E(ELEC)=-15612.191 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=34.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.284 E(kin)=45.694 temperature=3.084 | | Etotal =53.022 grad(E)=0.321 E(BOND)=43.455 E(ANGL)=43.304 | | E(DIHE)=6.005 E(IMPR)=6.243 E(VDW )=18.532 E(ELEC)=32.812 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-972.115 E(kin)=7429.281 temperature=501.386 | | Etotal =-8401.397 grad(E)=36.043 E(BOND)=2409.263 E(ANGL)=2074.555 | | E(DIHE)=1603.168 E(IMPR)=222.404 E(VDW )=559.290 E(ELEC)=-15319.970 | | E(HARM)=0.000 E(CDIH)=16.048 E(NCS )=0.000 E(NOE )=33.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=449.203 E(kin)=56.722 temperature=3.828 | | Etotal =440.392 grad(E)=0.644 E(BOND)=83.280 E(ANGL)=56.346 | | E(DIHE)=97.721 E(IMPR)=20.318 E(VDW )=71.610 E(ELEC)=296.609 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1454.377 E(kin)=7385.877 temperature=498.457 | | Etotal =-8840.254 grad(E)=35.563 E(BOND)=2396.284 E(ANGL)=2096.235 | | E(DIHE)=1546.696 E(IMPR)=232.097 E(VDW )=557.008 E(ELEC)=-15718.735 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=36.197 | | 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)=-1471.210 E(kin)=7408.520 temperature=499.985 | | Etotal =-8879.730 grad(E)=35.409 E(BOND)=2333.733 E(ANGL)=2076.862 | | E(DIHE)=1549.250 E(IMPR)=231.165 E(VDW )=524.621 E(ELEC)=-15642.211 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=27.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.810 E(kin)=43.074 temperature=2.907 | | Etotal =45.603 grad(E)=0.330 E(BOND)=47.572 E(ANGL)=41.981 | | E(DIHE)=7.185 E(IMPR)=8.476 E(VDW )=25.905 E(ELEC)=47.875 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=3.584 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1022.025 E(kin)=7427.205 temperature=501.246 | | Etotal =-8449.230 grad(E)=35.980 E(BOND)=2401.710 E(ANGL)=2074.786 | | E(DIHE)=1597.776 E(IMPR)=223.280 E(VDW )=555.823 E(ELEC)=-15352.194 | | E(HARM)=0.000 E(CDIH)=16.374 E(NCS )=0.000 E(NOE )=33.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=451.717 E(kin)=55.857 temperature=3.770 | | Etotal =441.985 grad(E)=0.648 E(BOND)=83.557 E(ANGL)=55.082 | | E(DIHE)=94.134 E(IMPR)=19.638 E(VDW )=69.213 E(ELEC)=297.916 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=6.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1654.232 E(kin)=7429.565 temperature=501.405 | | Etotal =-9083.797 grad(E)=34.935 E(BOND)=2310.523 E(ANGL)=2084.944 | | E(DIHE)=1545.069 E(IMPR)=233.176 E(VDW )=544.042 E(ELEC)=-15863.378 | | E(HARM)=0.000 E(CDIH)=23.769 E(NCS )=0.000 E(NOE )=38.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1586.045 E(kin)=7433.259 temperature=501.654 | | Etotal =-9019.304 grad(E)=35.230 E(BOND)=2325.925 E(ANGL)=2064.627 | | E(DIHE)=1534.893 E(IMPR)=234.990 E(VDW )=527.269 E(ELEC)=-15752.005 | | E(HARM)=0.000 E(CDIH)=18.154 E(NCS )=0.000 E(NOE )=26.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.126 E(kin)=41.209 temperature=2.781 | | Etotal =54.521 grad(E)=0.313 E(BOND)=37.171 E(ANGL)=36.805 | | E(DIHE)=5.797 E(IMPR)=5.189 E(VDW )=25.742 E(ELEC)=75.586 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1073.299 E(kin)=7427.756 temperature=501.283 | | Etotal =-8501.055 grad(E)=35.912 E(BOND)=2394.821 E(ANGL)=2073.862 | | E(DIHE)=1592.060 E(IMPR)=224.345 E(VDW )=553.228 E(ELEC)=-15388.541 | | E(HARM)=0.000 E(CDIH)=16.536 E(NCS )=0.000 E(NOE )=32.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=460.506 E(kin)=54.715 temperature=3.693 | | Etotal =452.460 grad(E)=0.661 E(BOND)=83.351 E(ANGL)=53.758 | | E(DIHE)=91.572 E(IMPR)=19.088 E(VDW )=66.952 E(ELEC)=307.271 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=6.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1718.143 E(kin)=7426.170 temperature=501.176 | | Etotal =-9144.312 grad(E)=34.603 E(BOND)=2320.287 E(ANGL)=2018.173 | | E(DIHE)=1552.852 E(IMPR)=243.697 E(VDW )=502.642 E(ELEC)=-15824.423 | | E(HARM)=0.000 E(CDIH)=13.243 E(NCS )=0.000 E(NOE )=29.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1713.065 E(kin)=7415.083 temperature=500.428 | | Etotal =-9128.147 grad(E)=35.135 E(BOND)=2329.676 E(ANGL)=2029.980 | | E(DIHE)=1541.285 E(IMPR)=244.047 E(VDW )=554.757 E(ELEC)=-15880.195 | | E(HARM)=0.000 E(CDIH)=20.385 E(NCS )=0.000 E(NOE )=31.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.768 E(kin)=52.321 temperature=3.531 | | Etotal =60.991 grad(E)=0.424 E(BOND)=54.973 E(ANGL)=42.365 | | E(DIHE)=6.793 E(IMPR)=8.858 E(VDW )=35.793 E(ELEC)=43.815 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=7.802 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1126.613 E(kin)=7426.700 temperature=501.212 | | Etotal =-8553.313 grad(E)=35.847 E(BOND)=2389.392 E(ANGL)=2070.206 | | E(DIHE)=1587.828 E(IMPR)=225.987 E(VDW )=553.355 E(ELEC)=-15429.512 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=32.575 | | 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 600 steps ----------------------- | E(kin)+E(total)=475.155 E(kin)=54.632 temperature=3.687 | | Etotal =466.915 grad(E)=0.680 E(BOND)=83.333 E(ANGL)=54.275 | | E(DIHE)=88.811 E(IMPR)=19.240 E(VDW )=64.931 E(ELEC)=324.303 | | E(HARM)=0.000 E(CDIH)=4.858 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 545025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1718.994 E(kin)=7422.610 temperature=500.936 | | Etotal =-9141.604 grad(E)=34.960 E(BOND)=2352.864 E(ANGL)=2041.363 | | E(DIHE)=1507.279 E(IMPR)=233.017 E(VDW )=401.935 E(ELEC)=-15721.940 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=23.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1678.297 E(kin)=7411.321 temperature=500.174 | | Etotal =-9089.618 grad(E)=35.117 E(BOND)=2306.356 E(ANGL)=2080.249 | | E(DIHE)=1533.791 E(IMPR)=232.491 E(VDW )=468.641 E(ELEC)=-15753.548 | | E(HARM)=0.000 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=24.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.992 E(kin)=38.224 temperature=2.580 | | Etotal =45.203 grad(E)=0.237 E(BOND)=43.333 E(ANGL)=34.709 | | E(DIHE)=17.437 E(IMPR)=5.490 E(VDW )=24.972 E(ELEC)=35.477 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=5.704 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1169.050 E(kin)=7425.517 temperature=501.132 | | Etotal =-8594.567 grad(E)=35.791 E(BOND)=2383.005 E(ANGL)=2070.978 | | E(DIHE)=1583.672 E(IMPR)=226.487 E(VDW )=546.839 E(ELEC)=-15454.438 | | E(HARM)=0.000 E(CDIH)=16.911 E(NCS )=0.000 E(NOE )=31.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=479.646 E(kin)=53.706 temperature=3.624 | | Etotal =470.977 grad(E)=0.684 E(BOND)=83.930 E(ANGL)=53.094 | | E(DIHE)=86.669 E(IMPR)=18.629 E(VDW )=66.703 E(ELEC)=323.473 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1697.977 E(kin)=7402.891 temperature=499.605 | | Etotal =-9100.869 grad(E)=35.054 E(BOND)=2333.924 E(ANGL)=2099.723 | | E(DIHE)=1491.933 E(IMPR)=211.594 E(VDW )=450.850 E(ELEC)=-15730.970 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=22.780 | | 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)=-1681.346 E(kin)=7405.363 temperature=499.772 | | Etotal =-9086.709 grad(E)=35.091 E(BOND)=2304.296 E(ANGL)=2073.202 | | E(DIHE)=1500.443 E(IMPR)=231.556 E(VDW )=427.797 E(ELEC)=-15670.543 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=28.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.624 E(kin)=39.615 temperature=2.674 | | Etotal =39.890 grad(E)=0.245 E(BOND)=45.813 E(ANGL)=36.545 | | E(DIHE)=4.584 E(IMPR)=7.133 E(VDW )=16.037 E(ELEC)=34.393 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=4.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1205.643 E(kin)=7424.077 temperature=501.035 | | Etotal =-8629.720 grad(E)=35.741 E(BOND)=2377.383 E(ANGL)=2071.137 | | E(DIHE)=1577.727 E(IMPR)=226.849 E(VDW )=538.336 E(ELEC)=-15469.874 | | E(HARM)=0.000 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=31.728 | | 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 700 steps ----------------------- | E(kin)+E(total)=480.692 E(kin)=53.078 temperature=3.582 | | Etotal =471.332 grad(E)=0.687 E(BOND)=84.273 E(ANGL)=52.090 | | E(DIHE)=86.232 E(IMPR)=18.099 E(VDW )=71.342 E(ELEC)=316.769 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1681.289 E(kin)=7396.599 temperature=499.180 | | Etotal =-9077.888 grad(E)=35.058 E(BOND)=2324.261 E(ANGL)=2103.188 | | E(DIHE)=1487.664 E(IMPR)=229.022 E(VDW )=366.875 E(ELEC)=-15636.121 | | E(HARM)=0.000 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=30.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1673.600 E(kin)=7406.145 temperature=499.825 | | Etotal =-9079.745 grad(E)=35.146 E(BOND)=2317.357 E(ANGL)=2081.291 | | E(DIHE)=1496.334 E(IMPR)=224.182 E(VDW )=423.898 E(ELEC)=-15667.339 | | E(HARM)=0.000 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=27.145 | | 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)=22.862 E(kin)=40.839 temperature=2.756 | | Etotal =42.613 grad(E)=0.185 E(BOND)=48.412 E(ANGL)=36.747 | | E(DIHE)=9.342 E(IMPR)=8.727 E(VDW )=50.434 E(ELEC)=39.312 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1236.840 E(kin)=7422.882 temperature=500.954 | | Etotal =-8659.722 grad(E)=35.701 E(BOND)=2373.381 E(ANGL)=2071.814 | | E(DIHE)=1572.301 E(IMPR)=226.671 E(VDW )=530.706 E(ELEC)=-15483.038 | | E(HARM)=0.000 E(CDIH)=17.021 E(NCS )=0.000 E(NOE )=31.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=478.875 E(kin)=52.542 temperature=3.546 | | Etotal =469.112 grad(E)=0.682 E(BOND)=83.719 E(ANGL)=51.273 | | E(DIHE)=85.780 E(IMPR)=17.643 E(VDW )=75.729 E(ELEC)=310.133 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1550.768 E(kin)=7407.804 temperature=499.937 | | Etotal =-8958.572 grad(E)=35.359 E(BOND)=2400.825 E(ANGL)=2080.683 | | E(DIHE)=1514.706 E(IMPR)=244.823 E(VDW )=441.888 E(ELEC)=-15684.628 | | E(HARM)=0.000 E(CDIH)=19.254 E(NCS )=0.000 E(NOE )=23.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1628.933 E(kin)=7393.520 temperature=498.972 | | Etotal =-9022.453 grad(E)=35.216 E(BOND)=2319.872 E(ANGL)=2075.616 | | E(DIHE)=1503.668 E(IMPR)=241.171 E(VDW )=392.316 E(ELEC)=-15597.152 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=24.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.710 E(kin)=35.064 temperature=2.366 | | Etotal =50.621 grad(E)=0.205 E(BOND)=53.015 E(ANGL)=25.129 | | E(DIHE)=7.831 E(IMPR)=7.489 E(VDW )=34.596 E(ELEC)=41.416 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1261.346 E(kin)=7421.046 temperature=500.830 | | Etotal =-8682.392 grad(E)=35.671 E(BOND)=2370.037 E(ANGL)=2072.052 | | E(DIHE)=1568.011 E(IMPR)=227.577 E(VDW )=522.057 E(ELEC)=-15490.170 | | E(HARM)=0.000 E(CDIH)=17.078 E(NCS )=0.000 E(NOE )=30.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=473.353 E(kin)=52.110 temperature=3.517 | | Etotal =462.797 grad(E)=0.672 E(BOND)=83.152 E(ANGL)=50.049 | | E(DIHE)=84.724 E(IMPR)=17.539 E(VDW )=81.076 E(ELEC)=301.731 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1535.131 E(kin)=7547.177 temperature=509.343 | | Etotal =-9082.308 grad(E)=35.305 E(BOND)=2320.179 E(ANGL)=2084.077 | | E(DIHE)=1512.477 E(IMPR)=232.089 E(VDW )=332.380 E(ELEC)=-15606.364 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=28.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1531.638 E(kin)=7410.641 temperature=500.128 | | Etotal =-8942.279 grad(E)=35.332 E(BOND)=2323.407 E(ANGL)=2121.077 | | E(DIHE)=1527.298 E(IMPR)=238.188 E(VDW )=436.400 E(ELEC)=-15633.607 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=29.113 | | 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)=29.500 E(kin)=47.377 temperature=3.197 | | Etotal =52.622 grad(E)=0.214 E(BOND)=48.682 E(ANGL)=40.389 | | E(DIHE)=7.547 E(IMPR)=4.050 E(VDW )=40.549 E(ELEC)=47.537 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1277.245 E(kin)=7420.434 temperature=500.789 | | Etotal =-8697.680 grad(E)=35.651 E(BOND)=2367.294 E(ANGL)=2074.935 | | E(DIHE)=1565.616 E(IMPR)=228.202 E(VDW )=517.018 E(ELEC)=-15498.608 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=30.857 | | 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 850 steps ----------------------- | E(kin)+E(total)=463.659 E(kin)=51.902 temperature=3.503 | | Etotal =453.304 grad(E)=0.659 E(BOND)=82.264 E(ANGL)=50.858 | | E(DIHE)=82.771 E(IMPR)=17.226 E(VDW )=81.790 E(ELEC)=294.886 | | E(HARM)=0.000 E(CDIH)=4.719 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 565657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1581.201 E(kin)=7378.658 temperature=497.970 | | Etotal =-8959.860 grad(E)=35.460 E(BOND)=2333.840 E(ANGL)=2132.953 | | E(DIHE)=1490.139 E(IMPR)=238.329 E(VDW )=266.186 E(ELEC)=-15464.886 | | E(HARM)=0.000 E(CDIH)=21.628 E(NCS )=0.000 E(NOE )=21.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1653.332 E(kin)=7409.673 temperature=500.063 | | Etotal =-9063.005 grad(E)=35.204 E(BOND)=2313.281 E(ANGL)=2090.671 | | E(DIHE)=1499.258 E(IMPR)=238.140 E(VDW )=323.527 E(ELEC)=-15572.678 | | E(HARM)=0.000 E(CDIH)=19.451 E(NCS )=0.000 E(NOE )=25.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.853 E(kin)=50.766 temperature=3.426 | | Etotal =59.075 grad(E)=0.250 E(BOND)=52.496 E(ANGL)=30.147 | | E(DIHE)=6.173 E(IMPR)=8.207 E(VDW )=28.945 E(ELEC)=81.836 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=3.590 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1298.139 E(kin)=7419.837 temperature=500.749 | | Etotal =-8717.976 grad(E)=35.626 E(BOND)=2364.293 E(ANGL)=2075.810 | | E(DIHE)=1561.930 E(IMPR)=228.754 E(VDW )=506.269 E(ELEC)=-15502.723 | | E(HARM)=0.000 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=30.551 | | 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 900 steps ----------------------- | E(kin)+E(total)=458.852 E(kin)=51.898 temperature=3.502 | | Etotal =448.626 grad(E)=0.651 E(BOND)=81.839 E(ANGL)=50.064 | | E(DIHE)=81.875 E(IMPR)=17.005 E(VDW )=91.263 E(ELEC)=287.727 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1644.649 E(kin)=7422.358 temperature=500.919 | | Etotal =-9067.007 grad(E)=35.580 E(BOND)=2266.162 E(ANGL)=2123.206 | | E(DIHE)=1493.295 E(IMPR)=246.728 E(VDW )=393.317 E(ELEC)=-15637.798 | | E(HARM)=0.000 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=32.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.290 E(kin)=7418.621 temperature=500.667 | | Etotal =-9060.911 grad(E)=35.283 E(BOND)=2325.362 E(ANGL)=2075.103 | | E(DIHE)=1496.145 E(IMPR)=238.927 E(VDW )=381.354 E(ELEC)=-15626.356 | | E(HARM)=0.000 E(CDIH)=17.568 E(NCS )=0.000 E(NOE )=30.985 | | 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)=23.854 E(kin)=36.343 temperature=2.453 | | Etotal =34.140 grad(E)=0.243 E(BOND)=42.807 E(ANGL)=31.663 | | E(DIHE)=8.984 E(IMPR)=3.040 E(VDW )=50.017 E(ELEC)=63.860 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1316.252 E(kin)=7419.773 temperature=500.744 | | Etotal =-8736.025 grad(E)=35.608 E(BOND)=2362.244 E(ANGL)=2075.773 | | E(DIHE)=1558.467 E(IMPR)=229.289 E(VDW )=499.694 E(ELEC)=-15509.230 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=30.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=453.210 E(kin)=51.198 temperature=3.455 | | Etotal =443.393 grad(E)=0.641 E(BOND)=80.728 E(ANGL)=49.267 | | E(DIHE)=81.060 E(IMPR)=16.721 E(VDW )=93.810 E(ELEC)=281.792 | | E(HARM)=0.000 E(CDIH)=4.671 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 571397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1801.395 E(kin)=7376.235 temperature=497.806 | | Etotal =-9177.630 grad(E)=35.419 E(BOND)=2265.822 E(ANGL)=2113.638 | | E(DIHE)=1430.970 E(IMPR)=237.403 E(VDW )=394.557 E(ELEC)=-15665.709 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=31.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1740.553 E(kin)=7426.931 temperature=501.227 | | Etotal =-9167.484 grad(E)=35.243 E(BOND)=2325.410 E(ANGL)=2069.634 | | E(DIHE)=1461.708 E(IMPR)=239.168 E(VDW )=404.593 E(ELEC)=-15717.433 | | E(HARM)=0.000 E(CDIH)=18.339 E(NCS )=0.000 E(NOE )=31.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.922 E(kin)=42.532 temperature=2.870 | | Etotal =74.613 grad(E)=0.319 E(BOND)=45.268 E(ANGL)=36.833 | | E(DIHE)=17.781 E(IMPR)=5.384 E(VDW )=8.478 E(ELEC)=43.958 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=4.330 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1337.467 E(kin)=7420.131 temperature=500.768 | | Etotal =-8757.598 grad(E)=35.590 E(BOND)=2360.402 E(ANGL)=2075.466 | | E(DIHE)=1553.629 E(IMPR)=229.783 E(VDW )=494.939 E(ELEC)=-15519.640 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=30.600 | | 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 1000 steps ----------------------- | E(kin)+E(total)=451.559 E(kin)=50.824 temperature=3.430 | | Etotal =442.593 grad(E)=0.634 E(BOND)=79.738 E(ANGL)=48.739 | | E(DIHE)=81.870 E(IMPR)=16.483 E(VDW )=93.773 E(ELEC)=278.553 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1722.058 E(kin)=7396.716 temperature=499.188 | | Etotal =-9118.774 grad(E)=35.598 E(BOND)=2255.201 E(ANGL)=2091.872 | | E(DIHE)=1493.364 E(IMPR)=237.535 E(VDW )=350.057 E(ELEC)=-15589.863 | | E(HARM)=0.000 E(CDIH)=20.183 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.822 E(kin)=7399.909 temperature=499.404 | | Etotal =-9192.731 grad(E)=35.218 E(BOND)=2313.877 E(ANGL)=2059.846 | | E(DIHE)=1464.703 E(IMPR)=238.258 E(VDW )=322.992 E(ELEC)=-15638.295 | | E(HARM)=0.000 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=29.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.378 E(kin)=44.513 temperature=3.004 | | Etotal =59.925 grad(E)=0.206 E(BOND)=37.020 E(ANGL)=42.130 | | E(DIHE)=19.535 E(IMPR)=7.742 E(VDW )=25.112 E(ELEC)=40.188 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1359.151 E(kin)=7419.168 temperature=500.703 | | Etotal =-8778.318 grad(E)=35.572 E(BOND)=2358.187 E(ANGL)=2074.722 | | E(DIHE)=1549.395 E(IMPR)=230.187 E(VDW )=486.751 E(ELEC)=-15525.290 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=30.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=451.297 E(kin)=50.724 temperature=3.423 | | Etotal =441.949 grad(E)=0.625 E(BOND)=78.859 E(ANGL)=48.559 | | E(DIHE)=82.221 E(IMPR)=16.275 E(VDW )=98.720 E(ELEC)=273.153 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=6.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1956.226 E(kin)=7451.820 temperature=502.907 | | Etotal =-9408.046 grad(E)=34.772 E(BOND)=2243.858 E(ANGL)=2001.449 | | E(DIHE)=1459.191 E(IMPR)=228.724 E(VDW )=331.717 E(ELEC)=-15721.414 | | E(HARM)=0.000 E(CDIH)=20.278 E(NCS )=0.000 E(NOE )=28.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.104 E(kin)=7438.293 temperature=501.994 | | Etotal =-9284.398 grad(E)=35.124 E(BOND)=2305.963 E(ANGL)=2061.254 | | E(DIHE)=1468.732 E(IMPR)=233.823 E(VDW )=318.341 E(ELEC)=-15716.704 | | E(HARM)=0.000 E(CDIH)=17.879 E(NCS )=0.000 E(NOE )=26.314 | | 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)=82.406 E(kin)=48.293 temperature=3.259 | | Etotal =93.033 grad(E)=0.368 E(BOND)=42.366 E(ANGL)=42.379 | | E(DIHE)=8.018 E(IMPR)=3.882 E(VDW )=27.164 E(ELEC)=58.652 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=4.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1381.285 E(kin)=7420.037 temperature=500.762 | | Etotal =-8801.322 grad(E)=35.552 E(BOND)=2355.813 E(ANGL)=2074.110 | | E(DIHE)=1545.728 E(IMPR)=230.352 E(VDW )=479.096 E(ELEC)=-15533.991 | | E(HARM)=0.000 E(CDIH)=17.196 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=452.779 E(kin)=50.773 temperature=3.427 | | Etotal =444.912 grad(E)=0.623 E(BOND)=78.333 E(ANGL)=48.377 | | E(DIHE)=82.087 E(IMPR)=15.940 E(VDW )=102.795 E(ELEC)=270.124 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1901.375 E(kin)=7386.199 temperature=498.478 | | Etotal =-9287.574 grad(E)=35.016 E(BOND)=2317.196 E(ANGL)=2020.850 | | E(DIHE)=1481.637 E(IMPR)=234.925 E(VDW )=464.859 E(ELEC)=-15859.940 | | E(HARM)=0.000 E(CDIH)=21.743 E(NCS )=0.000 E(NOE )=31.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.357 E(kin)=7400.267 temperature=499.428 | | Etotal =-9304.624 grad(E)=35.084 E(BOND)=2310.084 E(ANGL)=2031.034 | | E(DIHE)=1499.688 E(IMPR)=231.463 E(VDW )=430.971 E(ELEC)=-15860.741 | | E(HARM)=0.000 E(CDIH)=17.822 E(NCS )=0.000 E(NOE )=35.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.883 E(kin)=44.978 temperature=3.035 | | Etotal =46.883 grad(E)=0.307 E(BOND)=36.454 E(ANGL)=37.874 | | E(DIHE)=17.454 E(IMPR)=7.525 E(VDW )=44.245 E(ELEC)=53.104 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=3.778 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1404.027 E(kin)=7419.177 temperature=500.704 | | Etotal =-8823.205 grad(E)=35.531 E(BOND)=2353.825 E(ANGL)=2072.237 | | E(DIHE)=1543.726 E(IMPR)=230.400 E(VDW )=477.004 E(ELEC)=-15548.197 | | E(HARM)=0.000 E(CDIH)=17.223 E(NCS )=0.000 E(NOE )=30.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=455.533 E(kin)=50.695 temperature=3.421 | | Etotal =447.180 grad(E)=0.620 E(BOND)=77.550 E(ANGL)=48.766 | | E(DIHE)=80.912 E(IMPR)=15.670 E(VDW )=101.433 E(ELEC)=272.685 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1968.520 E(kin)=7382.839 temperature=498.252 | | Etotal =-9351.359 grad(E)=34.832 E(BOND)=2302.989 E(ANGL)=2038.411 | | E(DIHE)=1474.109 E(IMPR)=232.347 E(VDW )=364.376 E(ELEC)=-15803.207 | | E(HARM)=0.000 E(CDIH)=15.453 E(NCS )=0.000 E(NOE )=24.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1909.090 E(kin)=7416.185 temperature=500.502 | | Etotal =-9325.275 grad(E)=35.115 E(BOND)=2310.828 E(ANGL)=2044.114 | | E(DIHE)=1477.809 E(IMPR)=232.069 E(VDW )=438.190 E(ELEC)=-15874.136 | | E(HARM)=0.000 E(CDIH)=20.078 E(NCS )=0.000 E(NOE )=25.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.774 E(kin)=36.708 temperature=2.477 | | Etotal =50.165 grad(E)=0.245 E(BOND)=28.489 E(ANGL)=37.781 | | E(DIHE)=10.710 E(IMPR)=6.946 E(VDW )=42.447 E(ELEC)=45.650 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1425.072 E(kin)=7419.053 temperature=500.696 | | Etotal =-8844.124 grad(E)=35.514 E(BOND)=2352.033 E(ANGL)=2071.065 | | E(DIHE)=1540.980 E(IMPR)=230.470 E(VDW )=475.387 E(ELEC)=-15561.778 | | E(HARM)=0.000 E(CDIH)=17.342 E(NCS )=0.000 E(NOE )=30.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=457.268 E(kin)=50.194 temperature=3.387 | | Etotal =449.231 grad(E)=0.615 E(BOND)=76.623 E(ANGL)=48.683 | | E(DIHE)=80.326 E(IMPR)=15.410 E(VDW )=99.976 E(ELEC)=274.933 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=6.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1954.094 E(kin)=7407.791 temperature=499.936 | | Etotal =-9361.885 grad(E)=34.620 E(BOND)=2261.409 E(ANGL)=2059.831 | | E(DIHE)=1471.867 E(IMPR)=237.561 E(VDW )=247.039 E(ELEC)=-15681.290 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=29.496 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1981.319 E(kin)=7407.046 temperature=499.885 | | Etotal =-9388.365 grad(E)=35.045 E(BOND)=2295.779 E(ANGL)=2044.682 | | E(DIHE)=1476.201 E(IMPR)=232.372 E(VDW )=305.494 E(ELEC)=-15791.559 | | E(HARM)=0.000 E(CDIH)=17.386 E(NCS )=0.000 E(NOE )=31.279 | | 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)=21.821 E(kin)=37.492 temperature=2.530 | | Etotal =43.993 grad(E)=0.289 E(BOND)=42.801 E(ANGL)=31.515 | | E(DIHE)=8.145 E(IMPR)=5.598 E(VDW )=32.429 E(ELEC)=48.336 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=8.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1447.322 E(kin)=7418.572 temperature=500.663 | | Etotal =-8865.894 grad(E)=35.495 E(BOND)=2349.783 E(ANGL)=2070.010 | | E(DIHE)=1538.389 E(IMPR)=230.546 E(VDW )=468.591 E(ELEC)=-15570.969 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=30.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=461.119 E(kin)=49.804 temperature=3.361 | | Etotal =452.976 grad(E)=0.612 E(BOND)=76.361 E(ANGL)=48.391 | | E(DIHE)=79.737 E(IMPR)=15.144 E(VDW )=103.662 E(ELEC)=273.286 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1862.128 E(kin)=7462.764 temperature=503.646 | | Etotal =-9324.892 grad(E)=34.692 E(BOND)=2265.368 E(ANGL)=2031.290 | | E(DIHE)=1474.671 E(IMPR)=228.676 E(VDW )=299.822 E(ELEC)=-15666.495 | | E(HARM)=0.000 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=24.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.165 E(kin)=7399.556 temperature=499.380 | | Etotal =-9260.721 grad(E)=35.165 E(BOND)=2301.875 E(ANGL)=2024.680 | | E(DIHE)=1465.808 E(IMPR)=235.044 E(VDW )=261.974 E(ELEC)=-15592.737 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=28.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.575 E(kin)=41.044 temperature=2.770 | | Etotal =53.131 grad(E)=0.288 E(BOND)=45.173 E(ANGL)=36.300 | | E(DIHE)=5.191 E(IMPR)=5.716 E(VDW )=31.982 E(ELEC)=38.534 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1463.239 E(kin)=7417.841 temperature=500.614 | | Etotal =-8881.080 grad(E)=35.483 E(BOND)=2347.941 E(ANGL)=2068.266 | | E(DIHE)=1535.597 E(IMPR)=230.719 E(VDW )=460.644 E(ELEC)=-15571.807 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=30.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=459.202 E(kin)=49.630 temperature=3.349 | | Etotal =450.743 grad(E)=0.606 E(BOND)=75.961 E(ANGL)=48.768 | | E(DIHE)=79.431 E(IMPR)=14.917 E(VDW )=109.319 E(ELEC)=268.119 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=6.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1814.092 E(kin)=7392.517 temperature=498.905 | | Etotal =-9206.609 grad(E)=35.461 E(BOND)=2395.193 E(ANGL)=2085.423 | | E(DIHE)=1457.396 E(IMPR)=234.624 E(VDW )=263.473 E(ELEC)=-15680.252 | | E(HARM)=0.000 E(CDIH)=15.078 E(NCS )=0.000 E(NOE )=22.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.142 E(kin)=7403.369 temperature=499.637 | | Etotal =-9197.511 grad(E)=35.221 E(BOND)=2311.582 E(ANGL)=2087.485 | | E(DIHE)=1469.921 E(IMPR)=234.219 E(VDW )=337.398 E(ELEC)=-15676.775 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=23.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.715 E(kin)=49.491 temperature=3.340 | | Etotal =54.022 grad(E)=0.283 E(BOND)=42.379 E(ANGL)=30.116 | | E(DIHE)=6.821 E(IMPR)=7.469 E(VDW )=31.770 E(ELEC)=24.598 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=6.425 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1475.494 E(kin)=7417.305 temperature=500.578 | | Etotal =-8892.799 grad(E)=35.473 E(BOND)=2346.594 E(ANGL)=2068.978 | | E(DIHE)=1533.165 E(IMPR)=230.849 E(VDW )=456.080 E(ELEC)=-15575.694 | | E(HARM)=0.000 E(CDIH)=17.165 E(NCS )=0.000 E(NOE )=30.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=454.985 E(kin)=49.700 temperature=3.354 | | Etotal =446.457 grad(E)=0.599 E(BOND)=75.300 E(ANGL)=48.342 | | E(DIHE)=78.938 E(IMPR)=14.724 E(VDW )=109.942 E(ELEC)=263.895 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1909.229 E(kin)=7374.964 temperature=497.720 | | Etotal =-9284.193 grad(E)=35.186 E(BOND)=2333.771 E(ANGL)=2015.862 | | E(DIHE)=1471.190 E(IMPR)=240.542 E(VDW )=262.461 E(ELEC)=-15645.349 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=25.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.542 E(kin)=7419.346 temperature=500.715 | | Etotal =-9317.888 grad(E)=35.070 E(BOND)=2291.109 E(ANGL)=2049.006 | | E(DIHE)=1465.133 E(IMPR)=230.504 E(VDW )=234.918 E(ELEC)=-15628.457 | | E(HARM)=0.000 E(CDIH)=15.650 E(NCS )=0.000 E(NOE )=24.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.858 E(kin)=38.787 temperature=2.618 | | Etotal =51.436 grad(E)=0.262 E(BOND)=39.689 E(ANGL)=39.151 | | E(DIHE)=6.631 E(IMPR)=4.987 E(VDW )=23.555 E(ELEC)=45.392 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1490.603 E(kin)=7417.378 temperature=500.583 | | Etotal =-8907.981 grad(E)=35.459 E(BOND)=2344.612 E(ANGL)=2068.265 | | E(DIHE)=1530.735 E(IMPR)=230.836 E(VDW )=448.181 E(ELEC)=-15577.579 | | E(HARM)=0.000 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=29.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=453.715 E(kin)=49.354 temperature=3.331 | | Etotal =445.559 grad(E)=0.595 E(BOND)=75.032 E(ANGL)=48.187 | | E(DIHE)=78.547 E(IMPR)=14.489 E(VDW )=115.585 E(ELEC)=259.466 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=6.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1906.287 E(kin)=7437.920 temperature=501.969 | | Etotal =-9344.208 grad(E)=35.067 E(BOND)=2363.017 E(ANGL)=2003.544 | | E(DIHE)=1462.689 E(IMPR)=218.761 E(VDW )=416.946 E(ELEC)=-15856.808 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=31.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.265 E(kin)=7410.178 temperature=500.097 | | Etotal =-9314.443 grad(E)=35.036 E(BOND)=2305.404 E(ANGL)=2043.334 | | E(DIHE)=1472.671 E(IMPR)=220.493 E(VDW )=371.322 E(ELEC)=-15774.729 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=31.017 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.106 E(kin)=42.385 temperature=2.860 | | Etotal =42.013 grad(E)=0.237 E(BOND)=45.039 E(ANGL)=36.047 | | E(DIHE)=5.958 E(IMPR)=7.106 E(VDW )=93.439 E(ELEC)=95.238 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=5.170 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1504.867 E(kin)=7417.130 temperature=500.566 | | Etotal =-8921.997 grad(E)=35.444 E(BOND)=2343.260 E(ANGL)=2067.405 | | E(DIHE)=1528.733 E(IMPR)=230.480 E(VDW )=445.531 E(ELEC)=-15584.377 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=29.898 | | E(COUP)=0.000 E(CARB)=0.000 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)=452.174 E(kin)=49.147 temperature=3.317 | | Etotal =444.115 grad(E)=0.592 E(BOND)=74.544 E(ANGL)=48.036 | | E(DIHE)=77.912 E(IMPR)=14.422 E(VDW )=115.745 E(ELEC)=258.085 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=6.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1920.000 E(kin)=7424.137 temperature=501.039 | | Etotal =-9344.137 grad(E)=35.178 E(BOND)=2306.496 E(ANGL)=2025.036 | | E(DIHE)=1484.965 E(IMPR)=217.939 E(VDW )=385.454 E(ELEC)=-15814.802 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=38.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1971.023 E(kin)=7410.622 temperature=500.127 | | Etotal =-9381.645 grad(E)=34.986 E(BOND)=2292.744 E(ANGL)=2037.645 | | E(DIHE)=1466.351 E(IMPR)=225.672 E(VDW )=394.933 E(ELEC)=-15846.119 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=31.458 | | 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)=28.660 E(kin)=47.088 temperature=3.178 | | Etotal =49.652 grad(E)=0.223 E(BOND)=52.470 E(ANGL)=30.910 | | E(DIHE)=10.945 E(IMPR)=5.910 E(VDW )=26.332 E(ELEC)=34.608 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=9.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1520.406 E(kin)=7416.913 temperature=500.551 | | Etotal =-8937.319 grad(E)=35.429 E(BOND)=2341.576 E(ANGL)=2066.413 | | E(DIHE)=1526.653 E(IMPR)=230.319 E(VDW )=443.844 E(ELEC)=-15593.102 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=29.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=452.411 E(kin)=49.094 temperature=3.313 | | Etotal =444.470 grad(E)=0.589 E(BOND)=74.469 E(ANGL)=47.863 | | E(DIHE)=77.443 E(IMPR)=14.247 E(VDW )=114.263 E(ELEC)=258.138 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1861.724 E(kin)=7358.214 temperature=496.590 | | Etotal =-9219.939 grad(E)=35.515 E(BOND)=2369.761 E(ANGL)=2077.978 | | E(DIHE)=1490.780 E(IMPR)=225.463 E(VDW )=300.775 E(ELEC)=-15731.285 | | E(HARM)=0.000 E(CDIH)=20.492 E(NCS )=0.000 E(NOE )=26.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.896 E(kin)=7400.866 temperature=499.468 | | Etotal =-9253.762 grad(E)=35.104 E(BOND)=2302.611 E(ANGL)=2052.440 | | E(DIHE)=1500.470 E(IMPR)=221.001 E(VDW )=315.671 E(ELEC)=-15692.581 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=31.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.383 E(kin)=47.678 temperature=3.218 | | Etotal =44.402 grad(E)=0.279 E(BOND)=48.791 E(ANGL)=30.636 | | E(DIHE)=9.386 E(IMPR)=5.456 E(VDW )=56.326 E(ELEC)=60.950 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1531.131 E(kin)=7416.395 temperature=500.516 | | Etotal =-8947.526 grad(E)=35.418 E(BOND)=2340.319 E(ANGL)=2065.962 | | E(DIHE)=1525.809 E(IMPR)=230.019 E(VDW )=439.709 E(ELEC)=-15596.311 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=29.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=448.939 E(kin)=49.131 temperature=3.316 | | Etotal =440.875 grad(E)=0.584 E(BOND)=74.101 E(ANGL)=47.470 | | E(DIHE)=76.342 E(IMPR)=14.146 E(VDW )=115.108 E(ELEC)=254.783 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=6.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1866.964 E(kin)=7406.103 temperature=499.822 | | Etotal =-9273.067 grad(E)=35.049 E(BOND)=2297.751 E(ANGL)=2090.844 | | E(DIHE)=1492.407 E(IMPR)=236.872 E(VDW )=301.557 E(ELEC)=-15734.821 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=32.384 | | 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)=-1837.821 E(kin)=7408.304 temperature=499.970 | | Etotal =-9246.125 grad(E)=35.171 E(BOND)=2312.158 E(ANGL)=2075.275 | | E(DIHE)=1487.102 E(IMPR)=229.672 E(VDW )=309.667 E(ELEC)=-15704.260 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.145 E(kin)=40.136 temperature=2.709 | | Etotal =43.554 grad(E)=0.267 E(BOND)=39.768 E(ANGL)=28.320 | | E(DIHE)=10.721 E(IMPR)=4.427 E(VDW )=21.477 E(ELEC)=49.774 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1540.715 E(kin)=7416.142 temperature=500.499 | | Etotal =-8956.858 grad(E)=35.411 E(BOND)=2339.439 E(ANGL)=2066.253 | | E(DIHE)=1524.599 E(IMPR)=230.008 E(VDW )=435.646 E(ELEC)=-15599.684 | | E(HARM)=0.000 E(CDIH)=16.975 E(NCS )=0.000 E(NOE )=29.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=445.095 E(kin)=48.895 temperature=3.300 | | Etotal =437.099 grad(E)=0.579 E(BOND)=73.435 E(ANGL)=47.018 | | E(DIHE)=75.465 E(IMPR)=13.945 E(VDW )=115.595 E(ELEC)=251.627 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=6.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1826.617 E(kin)=7470.869 temperature=504.193 | | Etotal =-9297.486 grad(E)=35.201 E(BOND)=2357.643 E(ANGL)=1980.764 | | E(DIHE)=1479.348 E(IMPR)=243.932 E(VDW )=375.959 E(ELEC)=-15770.707 | | E(HARM)=0.000 E(CDIH)=14.865 E(NCS )=0.000 E(NOE )=20.709 | | 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)=-1849.362 E(kin)=7406.636 temperature=499.858 | | Etotal =-9255.998 grad(E)=35.173 E(BOND)=2307.274 E(ANGL)=2049.312 | | E(DIHE)=1484.519 E(IMPR)=230.380 E(VDW )=326.111 E(ELEC)=-15693.563 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=24.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.533 E(kin)=42.104 temperature=2.842 | | Etotal =45.290 grad(E)=0.240 E(BOND)=42.641 E(ANGL)=41.729 | | E(DIHE)=7.516 E(IMPR)=9.313 E(VDW )=45.313 E(ELEC)=45.191 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1550.068 E(kin)=7415.854 temperature=500.480 | | Etotal =-8965.923 grad(E)=35.403 E(BOND)=2338.465 E(ANGL)=2065.740 | | E(DIHE)=1523.385 E(IMPR)=230.019 E(VDW )=432.326 E(ELEC)=-15602.529 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=29.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=441.500 E(kin)=48.730 temperature=3.289 | | Etotal =433.540 grad(E)=0.573 E(BOND)=72.903 E(ANGL)=46.956 | | E(DIHE)=74.641 E(IMPR)=13.828 E(VDW )=115.638 E(ELEC)=248.432 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1811.598 E(kin)=7394.825 temperature=499.061 | | Etotal =-9206.423 grad(E)=34.882 E(BOND)=2339.680 E(ANGL)=2022.732 | | E(DIHE)=1497.359 E(IMPR)=246.200 E(VDW )=265.721 E(ELEC)=-15613.066 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=26.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.138 E(kin)=7404.148 temperature=499.690 | | Etotal =-9244.286 grad(E)=35.131 E(BOND)=2309.530 E(ANGL)=2020.090 | | E(DIHE)=1494.738 E(IMPR)=240.129 E(VDW )=299.816 E(ELEC)=-15652.283 | | E(HARM)=0.000 E(CDIH)=17.405 E(NCS )=0.000 E(NOE )=26.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.666 E(kin)=43.648 temperature=2.946 | | Etotal =52.362 grad(E)=0.313 E(BOND)=42.411 E(ANGL)=34.672 | | E(DIHE)=4.760 E(IMPR)=6.231 E(VDW )=24.069 E(ELEC)=37.459 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1558.600 E(kin)=7415.510 temperature=500.457 | | Etotal =-8974.110 grad(E)=35.395 E(BOND)=2337.614 E(ANGL)=2064.397 | | E(DIHE)=1522.542 E(IMPR)=230.317 E(VDW )=428.429 E(ELEC)=-15603.992 | | E(HARM)=0.000 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=29.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=437.739 E(kin)=48.629 temperature=3.282 | | Etotal =429.793 grad(E)=0.569 E(BOND)=72.355 E(ANGL)=47.274 | | E(DIHE)=73.699 E(IMPR)=13.771 E(VDW )=116.177 E(ELEC)=244.980 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.802 | | 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 586530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1973.221 E(kin)=7339.940 temperature=495.356 | | Etotal =-9313.161 grad(E)=35.028 E(BOND)=2315.620 E(ANGL)=2093.144 | | E(DIHE)=1468.224 E(IMPR)=222.417 E(VDW )=315.625 E(ELEC)=-15773.822 | | E(HARM)=0.000 E(CDIH)=19.362 E(NCS )=0.000 E(NOE )=26.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1843.390 E(kin)=7428.255 temperature=501.317 | | Etotal =-9271.645 grad(E)=35.081 E(BOND)=2312.765 E(ANGL)=2049.402 | | E(DIHE)=1481.894 E(IMPR)=236.906 E(VDW )=292.324 E(ELEC)=-15685.530 | | E(HARM)=0.000 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=25.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.502 E(kin)=45.800 temperature=3.091 | | Etotal =91.580 grad(E)=0.262 E(BOND)=43.561 E(ANGL)=30.872 | | E(DIHE)=7.265 E(IMPR)=8.495 E(VDW )=31.200 E(ELEC)=97.405 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1566.737 E(kin)=7415.874 temperature=500.481 | | Etotal =-8982.611 grad(E)=35.386 E(BOND)=2336.904 E(ANGL)=2063.969 | | E(DIHE)=1521.381 E(IMPR)=230.505 E(VDW )=424.540 E(ELEC)=-15606.322 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=29.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=434.214 E(kin)=48.597 temperature=3.280 | | Etotal =426.779 grad(E)=0.565 E(BOND)=71.813 E(ANGL)=46.952 | | E(DIHE)=72.964 E(IMPR)=13.693 E(VDW )=116.848 E(ELEC)=242.396 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=6.764 | | 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 584673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1822.235 E(kin)=7482.730 temperature=504.993 | | Etotal =-9304.965 grad(E)=34.837 E(BOND)=2218.603 E(ANGL)=2095.928 | | E(DIHE)=1477.580 E(IMPR)=209.756 E(VDW )=325.779 E(ELEC)=-15667.659 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=20.407 | | 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)=-1859.643 E(kin)=7392.810 temperature=498.925 | | Etotal =-9252.453 grad(E)=35.030 E(BOND)=2308.411 E(ANGL)=2078.604 | | E(DIHE)=1476.301 E(IMPR)=222.192 E(VDW )=347.133 E(ELEC)=-15728.023 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.996 E(kin)=38.494 temperature=2.598 | | Etotal =33.671 grad(E)=0.140 E(BOND)=42.813 E(ANGL)=28.139 | | E(DIHE)=6.821 E(IMPR)=5.417 E(VDW )=21.178 E(ELEC)=32.760 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=2.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1574.873 E(kin)=7415.233 temperature=500.438 | | Etotal =-8990.106 grad(E)=35.376 E(BOND)=2336.112 E(ANGL)=2064.375 | | E(DIHE)=1520.129 E(IMPR)=230.274 E(VDW )=422.390 E(ELEC)=-15609.702 | | E(HARM)=0.000 E(CDIH)=16.931 E(NCS )=0.000 E(NOE )=29.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=430.878 E(kin)=48.493 temperature=3.273 | | Etotal =423.177 grad(E)=0.560 E(BOND)=71.321 E(ANGL)=46.594 | | E(DIHE)=72.332 E(IMPR)=13.600 E(VDW )=115.967 E(ELEC)=239.903 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1890.490 E(kin)=7454.333 temperature=503.077 | | Etotal =-9344.822 grad(E)=34.809 E(BOND)=2215.441 E(ANGL)=2062.912 | | E(DIHE)=1493.407 E(IMPR)=214.566 E(VDW )=291.058 E(ELEC)=-15660.084 | | E(HARM)=0.000 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=23.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.697 E(kin)=7416.275 temperature=500.508 | | Etotal =-9301.972 grad(E)=35.034 E(BOND)=2301.643 E(ANGL)=2043.027 | | E(DIHE)=1485.177 E(IMPR)=214.736 E(VDW )=289.482 E(ELEC)=-15673.646 | | E(HARM)=0.000 E(CDIH)=17.693 E(NCS )=0.000 E(NOE )=19.915 | | 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)=23.799 E(kin)=34.827 temperature=2.350 | | Etotal =33.606 grad(E)=0.153 E(BOND)=45.729 E(ANGL)=35.990 | | E(DIHE)=16.529 E(IMPR)=4.876 E(VDW )=21.629 E(ELEC)=39.306 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=2.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1583.274 E(kin)=7415.261 temperature=500.440 | | Etotal =-8998.535 grad(E)=35.367 E(BOND)=2335.181 E(ANGL)=2063.798 | | E(DIHE)=1519.184 E(IMPR)=229.854 E(VDW )=418.798 E(ELEC)=-15611.431 | | E(HARM)=0.000 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=29.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=428.012 E(kin)=48.175 temperature=3.251 | | Etotal =420.508 grad(E)=0.556 E(BOND)=70.971 E(ANGL)=46.469 | | E(DIHE)=71.625 E(IMPR)=13.673 E(VDW )=116.457 E(ELEC)=236.954 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1891.528 E(kin)=7427.877 temperature=501.291 | | Etotal =-9319.405 grad(E)=34.738 E(BOND)=2222.004 E(ANGL)=2032.957 | | E(DIHE)=1482.439 E(IMPR)=235.344 E(VDW )=379.514 E(ELEC)=-15717.465 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=30.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.646 E(kin)=7408.667 temperature=499.995 | | Etotal =-9295.313 grad(E)=34.983 E(BOND)=2298.370 E(ANGL)=2034.703 | | E(DIHE)=1490.886 E(IMPR)=226.239 E(VDW )=300.647 E(ELEC)=-15689.775 | | E(HARM)=0.000 E(CDIH)=15.502 E(NCS )=0.000 E(NOE )=28.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.326 E(kin)=35.768 temperature=2.414 | | Etotal =36.931 grad(E)=0.271 E(BOND)=50.427 E(ANGL)=32.751 | | E(DIHE)=12.873 E(IMPR)=7.325 E(VDW )=37.982 E(ELEC)=65.894 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=3.264 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1591.257 E(kin)=7415.088 temperature=500.428 | | Etotal =-9006.345 grad(E)=35.357 E(BOND)=2334.212 E(ANGL)=2063.033 | | E(DIHE)=1518.439 E(IMPR)=229.759 E(VDW )=415.689 E(ELEC)=-15613.492 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=29.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=425.129 E(kin)=47.901 temperature=3.233 | | Etotal =417.692 grad(E)=0.554 E(BOND)=70.753 E(ANGL)=46.394 | | E(DIHE)=70.852 E(IMPR)=13.557 E(VDW )=116.623 E(ELEC)=234.396 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1840.638 E(kin)=7324.621 temperature=494.323 | | Etotal =-9165.259 grad(E)=35.032 E(BOND)=2268.865 E(ANGL)=2105.892 | | E(DIHE)=1504.485 E(IMPR)=222.094 E(VDW )=340.359 E(ELEC)=-15655.298 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=27.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1855.120 E(kin)=7399.994 temperature=499.409 | | Etotal =-9255.114 grad(E)=35.039 E(BOND)=2313.182 E(ANGL)=2054.355 | | E(DIHE)=1497.778 E(IMPR)=216.792 E(VDW )=385.879 E(ELEC)=-15768.298 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=29.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.017 E(kin)=55.013 temperature=3.713 | | Etotal =59.569 grad(E)=0.308 E(BOND)=53.471 E(ANGL)=27.313 | | E(DIHE)=9.492 E(IMPR)=5.144 E(VDW )=30.376 E(ELEC)=41.506 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=5.870 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1598.023 E(kin)=7414.701 temperature=500.402 | | Etotal =-9012.724 grad(E)=35.349 E(BOND)=2333.673 E(ANGL)=2062.810 | | E(DIHE)=1517.909 E(IMPR)=229.426 E(VDW )=414.924 E(ELEC)=-15617.462 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=29.110 | | 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 1950 steps ----------------------- | E(kin)+E(total)=421.740 E(kin)=48.156 temperature=3.250 | | Etotal =414.283 grad(E)=0.551 E(BOND)=70.442 E(ANGL)=46.024 | | E(DIHE)=70.030 E(IMPR)=13.563 E(VDW )=115.317 E(ELEC)=232.756 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=6.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1927.330 E(kin)=7383.476 temperature=498.295 | | Etotal =-9310.806 grad(E)=34.801 E(BOND)=2250.294 E(ANGL)=2060.090 | | E(DIHE)=1478.501 E(IMPR)=230.731 E(VDW )=279.748 E(ELEC)=-15653.863 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=28.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1816.912 E(kin)=7420.833 temperature=500.816 | | Etotal =-9237.745 grad(E)=35.120 E(BOND)=2321.197 E(ANGL)=2064.641 | | E(DIHE)=1486.712 E(IMPR)=226.825 E(VDW )=320.630 E(ELEC)=-15701.989 | | E(HARM)=0.000 E(CDIH)=16.967 E(NCS )=0.000 E(NOE )=27.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.463 E(kin)=50.022 temperature=3.376 | | Etotal =85.785 grad(E)=0.209 E(BOND)=47.154 E(ANGL)=32.341 | | E(DIHE)=16.118 E(IMPR)=5.431 E(VDW )=25.638 E(ELEC)=33.026 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=7.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1603.495 E(kin)=7414.854 temperature=500.412 | | Etotal =-9018.349 grad(E)=35.343 E(BOND)=2333.361 E(ANGL)=2062.856 | | E(DIHE)=1517.130 E(IMPR)=229.361 E(VDW )=412.567 E(ELEC)=-15619.575 | | E(HARM)=0.000 E(CDIH)=16.886 E(NCS )=0.000 E(NOE )=29.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=417.963 E(kin)=48.213 temperature=3.254 | | Etotal =410.801 grad(E)=0.546 E(BOND)=69.981 E(ANGL)=45.733 | | E(DIHE)=69.367 E(IMPR)=13.426 E(VDW )=114.886 E(ELEC)=230.266 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.03594 0.01762 -0.03344 ang. mom. [amu A/ps] : -61190.92990 400091.98698 -55885.43185 kin. ener. [Kcal/mol] : 0.80817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 575552 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)=-789.039 E(kin)=7427.283 temperature=501.251 | | Etotal =-8216.322 grad(E)=34.411 E(BOND)=2208.874 E(ANGL)=2118.034 | | E(DIHE)=2464.169 E(IMPR)=323.023 E(VDW )=279.748 E(ELEC)=-15653.863 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=28.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-877.085 E(kin)=7334.292 temperature=494.975 | | Etotal =-8211.377 grad(E)=35.247 E(BOND)=2306.332 E(ANGL)=2186.556 | | E(DIHE)=2329.114 E(IMPR)=272.232 E(VDW )=326.244 E(ELEC)=-15689.058 | | E(HARM)=0.000 E(CDIH)=23.760 E(NCS )=0.000 E(NOE )=33.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-805.452 E(kin)=7418.469 temperature=500.656 | | Etotal =-8223.920 grad(E)=35.376 E(BOND)=2329.265 E(ANGL)=2155.984 | | E(DIHE)=2364.417 E(IMPR)=289.854 E(VDW )=295.361 E(ELEC)=-15711.225 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=32.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.092 E(kin)=70.846 temperature=4.781 | | Etotal =93.661 grad(E)=0.492 E(BOND)=42.463 E(ANGL)=48.640 | | E(DIHE)=32.890 E(IMPR)=14.637 E(VDW )=28.027 E(ELEC)=42.703 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=4.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-900.200 E(kin)=7401.419 temperature=499.506 | | Etotal =-8301.618 grad(E)=35.601 E(BOND)=2234.621 E(ANGL)=2161.137 | | E(DIHE)=2322.926 E(IMPR)=281.026 E(VDW )=290.724 E(ELEC)=-15658.722 | | E(HARM)=0.000 E(CDIH)=30.896 E(NCS )=0.000 E(NOE )=35.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-867.898 E(kin)=7414.787 temperature=500.408 | | Etotal =-8282.685 grad(E)=35.313 E(BOND)=2306.988 E(ANGL)=2149.969 | | E(DIHE)=2333.232 E(IMPR)=283.200 E(VDW )=293.133 E(ELEC)=-15697.716 | | E(HARM)=0.000 E(CDIH)=18.178 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.547 E(kin)=46.881 temperature=3.164 | | Etotal =50.790 grad(E)=0.325 E(BOND)=45.948 E(ANGL)=49.331 | | E(DIHE)=9.659 E(IMPR)=11.335 E(VDW )=15.642 E(ELEC)=35.120 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-836.675 E(kin)=7416.628 temperature=500.532 | | Etotal =-8253.303 grad(E)=35.344 E(BOND)=2318.126 E(ANGL)=2152.977 | | E(DIHE)=2348.824 E(IMPR)=286.527 E(VDW )=294.247 E(ELEC)=-15704.470 | | E(HARM)=0.000 E(CDIH)=19.264 E(NCS )=0.000 E(NOE )=31.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=55.621 E(kin)=60.099 temperature=4.056 | | Etotal =80.866 grad(E)=0.418 E(BOND)=45.620 E(ANGL)=49.079 | | E(DIHE)=28.821 E(IMPR)=13.506 E(VDW )=22.723 E(ELEC)=39.675 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-915.428 E(kin)=7414.789 temperature=500.408 | | Etotal =-8330.217 grad(E)=35.455 E(BOND)=2259.479 E(ANGL)=2153.010 | | E(DIHE)=2312.588 E(IMPR)=290.571 E(VDW )=362.653 E(ELEC)=-15756.606 | | E(HARM)=0.000 E(CDIH)=18.703 E(NCS )=0.000 E(NOE )=29.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-942.733 E(kin)=7411.306 temperature=500.173 | | Etotal =-8354.039 grad(E)=35.286 E(BOND)=2303.351 E(ANGL)=2110.424 | | E(DIHE)=2310.928 E(IMPR)=281.372 E(VDW )=305.027 E(ELEC)=-15713.467 | | E(HARM)=0.000 E(CDIH)=18.453 E(NCS )=0.000 E(NOE )=29.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.097 E(kin)=53.527 temperature=3.612 | | Etotal =59.464 grad(E)=0.399 E(BOND)=48.275 E(ANGL)=40.464 | | E(DIHE)=7.779 E(IMPR)=7.706 E(VDW )=20.890 E(ELEC)=41.117 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-872.027 E(kin)=7414.854 temperature=500.412 | | Etotal =-8286.881 grad(E)=35.325 E(BOND)=2313.201 E(ANGL)=2138.792 | | E(DIHE)=2336.192 E(IMPR)=284.809 E(VDW )=297.840 E(ELEC)=-15707.469 | | E(HARM)=0.000 E(CDIH)=18.994 E(NCS )=0.000 E(NOE )=30.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=69.601 E(kin)=58.045 temperature=3.917 | | Etotal =88.279 grad(E)=0.413 E(BOND)=47.040 E(ANGL)=50.537 | | E(DIHE)=29.884 E(IMPR)=12.137 E(VDW )=22.705 E(ELEC)=40.385 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-947.153 E(kin)=7423.351 temperature=500.986 | | Etotal =-8370.505 grad(E)=34.958 E(BOND)=2251.895 E(ANGL)=2125.437 | | E(DIHE)=2318.266 E(IMPR)=276.360 E(VDW )=294.556 E(ELEC)=-15685.721 | | E(HARM)=0.000 E(CDIH)=21.809 E(NCS )=0.000 E(NOE )=26.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-958.102 E(kin)=7411.520 temperature=500.187 | | Etotal =-8369.622 grad(E)=35.273 E(BOND)=2304.407 E(ANGL)=2109.702 | | E(DIHE)=2303.512 E(IMPR)=282.120 E(VDW )=354.171 E(ELEC)=-15773.738 | | E(HARM)=0.000 E(CDIH)=20.137 E(NCS )=0.000 E(NOE )=30.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.976 E(kin)=38.975 temperature=2.630 | | Etotal =46.708 grad(E)=0.215 E(BOND)=48.986 E(ANGL)=37.487 | | E(DIHE)=12.703 E(IMPR)=7.131 E(VDW )=20.052 E(ELEC)=46.224 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-893.546 E(kin)=7414.020 temperature=500.356 | | Etotal =-8307.566 grad(E)=35.312 E(BOND)=2311.003 E(ANGL)=2131.520 | | E(DIHE)=2328.022 E(IMPR)=284.137 E(VDW )=311.923 E(ELEC)=-15724.036 | | E(HARM)=0.000 E(CDIH)=19.280 E(NCS )=0.000 E(NOE )=30.586 | | E(COUP)=0.000 E(CARB)=0.000 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)=72.650 E(kin)=53.933 temperature=3.640 | | Etotal =87.601 grad(E)=0.374 E(BOND)=47.687 E(ANGL)=49.249 | | E(DIHE)=30.173 E(IMPR)=11.160 E(VDW )=32.896 E(ELEC)=50.801 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=5.301 | | 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] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.07353 -0.04738 0.00698 ang. mom. [amu A/ps] :-142711.65490-138191.56715 41993.00399 kin. ener. [Kcal/mol] : 2.28722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-1269.864 E(kin)=6975.767 temperature=470.779 | | Etotal =-8245.631 grad(E)=34.478 E(BOND)=2208.609 E(ANGL)=2183.052 | | E(DIHE)=2318.266 E(IMPR)=386.904 E(VDW )=294.556 E(ELEC)=-15685.721 | | E(HARM)=0.000 E(CDIH)=21.809 E(NCS )=0.000 E(NOE )=26.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1483.045 E(kin)=7101.641 temperature=479.274 | | Etotal =-8584.686 grad(E)=34.559 E(BOND)=2144.386 E(ANGL)=2060.165 | | E(DIHE)=2307.934 E(IMPR)=322.066 E(VDW )=344.714 E(ELEC)=-15801.571 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=23.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1393.050 E(kin)=7068.093 temperature=477.010 | | Etotal =-8461.143 grad(E)=34.713 E(BOND)=2244.161 E(ANGL)=2015.281 | | E(DIHE)=2296.172 E(IMPR)=336.501 E(VDW )=272.449 E(ELEC)=-15667.798 | | E(HARM)=0.000 E(CDIH)=17.573 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.651 E(kin)=55.190 temperature=3.725 | | Etotal =100.370 grad(E)=0.250 E(BOND)=50.875 E(ANGL)=56.145 | | E(DIHE)=13.131 E(IMPR)=13.909 E(VDW )=37.161 E(ELEC)=53.763 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1538.750 E(kin)=6972.151 temperature=470.535 | | Etotal =-8510.901 grad(E)=34.987 E(BOND)=2272.887 E(ANGL)=2068.594 | | E(DIHE)=2286.238 E(IMPR)=322.223 E(VDW )=302.275 E(ELEC)=-15803.535 | | E(HARM)=0.000 E(CDIH)=17.636 E(NCS )=0.000 E(NOE )=22.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.799 E(kin)=7042.873 temperature=475.308 | | Etotal =-8586.671 grad(E)=34.544 E(BOND)=2241.805 E(ANGL)=2001.511 | | E(DIHE)=2302.160 E(IMPR)=333.536 E(VDW )=292.369 E(ELEC)=-15803.592 | | E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=28.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.425 E(kin)=45.604 temperature=3.078 | | Etotal =44.411 grad(E)=0.219 E(BOND)=45.685 E(ANGL)=27.106 | | E(DIHE)=12.365 E(IMPR)=11.858 E(VDW )=32.911 E(ELEC)=39.549 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1468.424 E(kin)=7055.483 temperature=476.159 | | Etotal =-8523.907 grad(E)=34.628 E(BOND)=2242.983 E(ANGL)=2008.396 | | E(DIHE)=2299.166 E(IMPR)=335.018 E(VDW )=282.409 E(ELEC)=-15735.695 | | E(HARM)=0.000 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=26.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.933 E(kin)=52.171 temperature=3.521 | | Etotal =99.813 grad(E)=0.250 E(BOND)=48.364 E(ANGL)=44.620 | | E(DIHE)=13.101 E(IMPR)=13.009 E(VDW )=36.486 E(ELEC)=82.688 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=4.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1514.488 E(kin)=7017.276 temperature=473.581 | | Etotal =-8531.765 grad(E)=34.789 E(BOND)=2255.277 E(ANGL)=1987.222 | | E(DIHE)=2318.979 E(IMPR)=324.622 E(VDW )=327.886 E(ELEC)=-15803.628 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=41.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1518.608 E(kin)=7035.951 temperature=474.841 | | Etotal =-8554.559 grad(E)=34.563 E(BOND)=2245.816 E(ANGL)=1990.160 | | E(DIHE)=2315.487 E(IMPR)=319.253 E(VDW )=315.605 E(ELEC)=-15785.595 | | E(HARM)=0.000 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=26.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.004 E(kin)=49.024 temperature=3.309 | | Etotal =50.681 grad(E)=0.367 E(BOND)=45.160 E(ANGL)=33.051 | | E(DIHE)=13.061 E(IMPR)=6.137 E(VDW )=18.827 E(ELEC)=36.423 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=8.898 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1485.152 E(kin)=7048.972 temperature=475.720 | | Etotal =-8534.125 grad(E)=34.606 E(BOND)=2243.927 E(ANGL)=2002.317 | | E(DIHE)=2304.607 E(IMPR)=329.763 E(VDW )=293.474 E(ELEC)=-15752.328 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=26.643 | | 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 150 steps ----------------------- | E(kin)+E(total)=87.016 E(kin)=51.966 temperature=3.507 | | Etotal =87.788 grad(E)=0.296 E(BOND)=47.339 E(ANGL)=42.016 | | E(DIHE)=15.181 E(IMPR)=13.439 E(VDW )=35.363 E(ELEC)=74.523 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1662.331 E(kin)=7075.217 temperature=477.491 | | Etotal =-8737.548 grad(E)=34.368 E(BOND)=2243.387 E(ANGL)=2002.086 | | E(DIHE)=2321.070 E(IMPR)=313.438 E(VDW )=345.437 E(ELEC)=-16002.020 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=26.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1603.088 E(kin)=7058.040 temperature=476.332 | | Etotal =-8661.128 grad(E)=34.474 E(BOND)=2242.690 E(ANGL)=2007.324 | | E(DIHE)=2310.731 E(IMPR)=322.444 E(VDW )=302.598 E(ELEC)=-15897.494 | | E(HARM)=0.000 E(CDIH)=17.028 E(NCS )=0.000 E(NOE )=33.553 | | 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)=55.576 E(kin)=39.330 temperature=2.654 | | Etotal =61.589 grad(E)=0.165 E(BOND)=42.125 E(ANGL)=37.656 | | E(DIHE)=7.919 E(IMPR)=8.419 E(VDW )=28.652 E(ELEC)=51.571 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=6.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1514.636 E(kin)=7051.239 temperature=475.873 | | Etotal =-8565.875 grad(E)=34.573 E(BOND)=2243.618 E(ANGL)=2003.569 | | E(DIHE)=2306.138 E(IMPR)=327.933 E(VDW )=295.755 E(ELEC)=-15788.620 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=28.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.179 E(kin)=49.270 temperature=3.325 | | Etotal =98.755 grad(E)=0.275 E(BOND)=46.094 E(ANGL)=41.026 | | E(DIHE)=13.984 E(IMPR)=12.776 E(VDW )=34.040 E(ELEC)=93.709 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.00610 0.01093 0.09127 ang. mom. [amu A/ps] : -5600.10867 65318.82187 -80817.79494 kin. ener. [Kcal/mol] : 2.52108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-1943.727 E(kin)=6649.754 temperature=448.777 | | Etotal =-8593.481 grad(E)=34.004 E(BOND)=2205.338 E(ANGL)=2058.827 | | E(DIHE)=2321.070 E(IMPR)=438.813 E(VDW )=345.437 E(ELEC)=-16002.020 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=26.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2263.953 E(kin)=6697.397 temperature=451.993 | | Etotal =-8961.350 grad(E)=33.550 E(BOND)=2226.640 E(ANGL)=1861.484 | | E(DIHE)=2306.448 E(IMPR)=377.093 E(VDW )=344.811 E(ELEC)=-16123.206 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=30.417 | | 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)=-2148.283 E(kin)=6707.957 temperature=452.705 | | Etotal =-8856.241 grad(E)=33.720 E(BOND)=2174.310 E(ANGL)=1922.099 | | E(DIHE)=2316.052 E(IMPR)=389.133 E(VDW )=314.936 E(ELEC)=-16015.065 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=29.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.668 E(kin)=56.484 temperature=3.812 | | Etotal =83.405 grad(E)=0.176 E(BOND)=42.164 E(ANGL)=52.539 | | E(DIHE)=8.277 E(IMPR)=16.852 E(VDW )=21.061 E(ELEC)=31.699 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=5.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2285.321 E(kin)=6738.124 temperature=454.741 | | Etotal =-9023.445 grad(E)=32.978 E(BOND)=2167.382 E(ANGL)=1873.684 | | E(DIHE)=2289.721 E(IMPR)=348.765 E(VDW )=329.038 E(ELEC)=-16081.450 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=30.259 | | 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)=-2307.180 E(kin)=6670.146 temperature=450.154 | | Etotal =-8977.327 grad(E)=33.503 E(BOND)=2157.351 E(ANGL)=1911.562 | | E(DIHE)=2297.643 E(IMPR)=348.244 E(VDW )=324.311 E(ELEC)=-16062.028 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=31.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.322 E(kin)=44.690 temperature=3.016 | | Etotal =44.347 grad(E)=0.200 E(BOND)=42.456 E(ANGL)=27.842 | | E(DIHE)=8.747 E(IMPR)=10.377 E(VDW )=34.445 E(ELEC)=30.543 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2227.732 E(kin)=6689.052 temperature=451.429 | | Etotal =-8916.784 grad(E)=33.611 E(BOND)=2165.831 E(ANGL)=1916.831 | | E(DIHE)=2306.847 E(IMPR)=368.689 E(VDW )=319.624 E(ELEC)=-16038.547 | | E(HARM)=0.000 E(CDIH)=13.505 E(NCS )=0.000 E(NOE )=30.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.082 E(kin)=54.325 temperature=3.666 | | Etotal =90.150 grad(E)=0.217 E(BOND)=43.152 E(ANGL)=42.373 | | E(DIHE)=12.540 E(IMPR)=24.775 E(VDW )=28.931 E(ELEC)=38.991 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2318.575 E(kin)=6735.127 temperature=454.539 | | Etotal =-9053.702 grad(E)=33.348 E(BOND)=2159.773 E(ANGL)=1854.127 | | E(DIHE)=2269.437 E(IMPR)=310.682 E(VDW )=320.924 E(ELEC)=-16011.595 | | E(HARM)=0.000 E(CDIH)=17.402 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2289.635 E(kin)=6673.738 temperature=450.396 | | Etotal =-8963.373 grad(E)=33.504 E(BOND)=2144.567 E(ANGL)=1884.445 | | E(DIHE)=2279.341 E(IMPR)=348.775 E(VDW )=288.087 E(ELEC)=-15947.805 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=25.619 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.659 E(kin)=45.222 temperature=3.052 | | Etotal =51.505 grad(E)=0.383 E(BOND)=43.009 E(ANGL)=32.777 | | E(DIHE)=8.160 E(IMPR)=18.106 E(VDW )=29.754 E(ELEC)=63.720 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2248.366 E(kin)=6683.947 temperature=451.085 | | Etotal =-8932.314 grad(E)=33.576 E(BOND)=2158.743 E(ANGL)=1906.035 | | E(DIHE)=2297.678 E(IMPR)=362.051 E(VDW )=309.112 E(ELEC)=-16008.299 | | E(HARM)=0.000 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=28.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.567 E(kin)=51.974 temperature=3.508 | | Etotal =82.369 grad(E)=0.288 E(BOND)=44.254 E(ANGL)=42.287 | | E(DIHE)=17.180 E(IMPR)=24.629 E(VDW )=32.774 E(ELEC)=64.782 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2493.263 E(kin)=6670.068 temperature=450.148 | | Etotal =-9163.331 grad(E)=33.475 E(BOND)=2136.055 E(ANGL)=1854.111 | | E(DIHE)=2287.144 E(IMPR)=335.569 E(VDW )=361.084 E(ELEC)=-16183.315 | | E(HARM)=0.000 E(CDIH)=19.503 E(NCS )=0.000 E(NOE )=26.519 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2401.975 E(kin)=6688.540 temperature=451.395 | | Etotal =-9090.515 grad(E)=33.350 E(BOND)=2134.639 E(ANGL)=1884.175 | | E(DIHE)=2276.307 E(IMPR)=336.653 E(VDW )=353.139 E(ELEC)=-16118.048 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=26.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.248 E(kin)=26.760 temperature=1.806 | | Etotal =56.730 grad(E)=0.179 E(BOND)=35.465 E(ANGL)=29.436 | | E(DIHE)=8.798 E(IMPR)=8.479 E(VDW )=18.818 E(ELEC)=54.318 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=2.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2286.769 E(kin)=6685.095 temperature=451.162 | | Etotal =-8971.864 grad(E)=33.519 E(BOND)=2152.717 E(ANGL)=1900.570 | | E(DIHE)=2292.335 E(IMPR)=355.701 E(VDW )=320.118 E(ELEC)=-16035.736 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=28.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.408 E(kin)=46.999 temperature=3.172 | | Etotal =102.887 grad(E)=0.282 E(BOND)=43.500 E(ANGL)=40.588 | | E(DIHE)=18.065 E(IMPR)=24.369 E(VDW )=35.462 E(ELEC)=78.381 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=4.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.02474 -0.02587 -0.06017 ang. mom. [amu A/ps] :-122430.85034 -91164.26016 333229.64662 kin. ener. [Kcal/mol] : 1.45609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-2598.223 E(kin)=6417.765 temperature=433.121 | | Etotal =-9015.988 grad(E)=33.157 E(BOND)=2096.938 E(ANGL)=1906.343 | | E(DIHE)=2287.144 E(IMPR)=469.797 E(VDW )=361.084 E(ELEC)=-16183.315 | | E(HARM)=0.000 E(CDIH)=19.503 E(NCS )=0.000 E(NOE )=26.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3228.072 E(kin)=6311.989 temperature=425.982 | | Etotal =-9540.061 grad(E)=32.572 E(BOND)=2036.892 E(ANGL)=1761.560 | | E(DIHE)=2291.597 E(IMPR)=349.634 E(VDW )=521.698 E(ELEC)=-16538.990 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=25.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.584 E(kin)=6373.370 temperature=430.125 | | Etotal =-9345.954 grad(E)=32.790 E(BOND)=2089.297 E(ANGL)=1800.519 | | E(DIHE)=2294.859 E(IMPR)=388.971 E(VDW )=429.712 E(ELEC)=-16387.286 | | E(HARM)=0.000 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=23.976 | | 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 50 steps ----------------------- | E(kin)+E(total)=193.815 E(kin)=41.121 temperature=2.775 | | Etotal =173.395 grad(E)=0.313 E(BOND)=41.853 E(ANGL)=62.687 | | E(DIHE)=11.916 E(IMPR)=31.031 E(VDW )=48.555 E(ELEC)=119.540 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3364.011 E(kin)=6283.759 temperature=424.077 | | Etotal =-9647.770 grad(E)=32.393 E(BOND)=2070.100 E(ANGL)=1759.528 | | E(DIHE)=2288.983 E(IMPR)=378.892 E(VDW )=545.259 E(ELEC)=-16738.475 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=32.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3270.633 E(kin)=6312.850 temperature=426.040 | | Etotal =-9583.483 grad(E)=32.456 E(BOND)=2062.797 E(ANGL)=1772.697 | | E(DIHE)=2291.506 E(IMPR)=368.290 E(VDW )=489.102 E(ELEC)=-16608.435 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=27.479 | | 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)=43.167 E(kin)=36.687 temperature=2.476 | | Etotal =61.338 grad(E)=0.162 E(BOND)=34.562 E(ANGL)=32.131 | | E(DIHE)=6.676 E(IMPR)=14.302 E(VDW )=23.465 E(ELEC)=66.656 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=5.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3121.609 E(kin)=6343.110 temperature=428.083 | | Etotal =-9464.718 grad(E)=32.623 E(BOND)=2076.047 E(ANGL)=1786.608 | | E(DIHE)=2293.182 E(IMPR)=378.630 E(VDW )=459.407 E(ELEC)=-16497.860 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=25.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.749 E(kin)=49.336 temperature=3.330 | | Etotal =176.122 grad(E)=0.300 E(BOND)=40.604 E(ANGL)=51.716 | | E(DIHE)=9.803 E(IMPR)=26.280 E(VDW )=48.331 E(ELEC)=146.946 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3333.532 E(kin)=6327.315 temperature=427.017 | | Etotal =-9660.847 grad(E)=32.302 E(BOND)=2019.072 E(ANGL)=1814.425 | | E(DIHE)=2283.788 E(IMPR)=367.359 E(VDW )=440.621 E(ELEC)=-16619.841 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=23.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3359.230 E(kin)=6294.277 temperature=424.787 | | Etotal =-9653.508 grad(E)=32.399 E(BOND)=2064.353 E(ANGL)=1773.780 | | E(DIHE)=2290.322 E(IMPR)=357.110 E(VDW )=484.372 E(ELEC)=-16664.698 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=30.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.178 E(kin)=35.699 temperature=2.409 | | Etotal =37.945 grad(E)=0.156 E(BOND)=28.377 E(ANGL)=31.210 | | E(DIHE)=8.224 E(IMPR)=13.505 E(VDW )=25.071 E(ELEC)=36.262 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3200.816 E(kin)=6326.832 temperature=426.984 | | Etotal =-9527.648 grad(E)=32.549 E(BOND)=2072.149 E(ANGL)=1782.332 | | E(DIHE)=2292.229 E(IMPR)=371.457 E(VDW )=467.729 E(ELEC)=-16553.473 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=27.168 | | 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 150 steps ----------------------- | E(kin)+E(total)=201.540 E(kin)=50.768 temperature=3.426 | | Etotal =170.527 grad(E)=0.282 E(BOND)=37.389 E(ANGL)=46.306 | | E(DIHE)=9.403 E(IMPR)=24.983 E(VDW )=43.649 E(ELEC)=144.980 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=4.979 | | 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 587892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3368.304 E(kin)=6287.783 temperature=424.349 | | Etotal =-9656.087 grad(E)=32.545 E(BOND)=2028.210 E(ANGL)=1768.800 | | E(DIHE)=2303.790 E(IMPR)=339.196 E(VDW )=429.190 E(ELEC)=-16569.286 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3338.206 E(kin)=6302.364 temperature=425.333 | | Etotal =-9640.570 grad(E)=32.383 E(BOND)=2053.350 E(ANGL)=1762.602 | | E(DIHE)=2286.266 E(IMPR)=375.432 E(VDW )=423.965 E(ELEC)=-16580.260 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=26.719 | | 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)=10.592 E(kin)=30.845 temperature=2.082 | | Etotal =33.313 grad(E)=0.181 E(BOND)=32.164 E(ANGL)=28.170 | | E(DIHE)=6.903 E(IMPR)=15.863 E(VDW )=17.360 E(ELEC)=34.296 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3235.163 E(kin)=6320.715 temperature=426.571 | | Etotal =-9555.879 grad(E)=32.507 E(BOND)=2067.449 E(ANGL)=1777.400 | | E(DIHE)=2290.738 E(IMPR)=372.451 E(VDW )=456.788 E(ELEC)=-16560.170 | | E(HARM)=0.000 E(CDIH)=12.409 E(NCS )=0.000 E(NOE )=27.056 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.475 E(kin)=47.783 temperature=3.225 | | Etotal =156.455 grad(E)=0.270 E(BOND)=37.059 E(ANGL)=43.354 | | E(DIHE)=9.214 E(IMPR)=23.108 E(VDW )=43.167 E(ELEC)=127.252 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=4.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.01046 0.02367 -0.05370 ang. mom. [amu A/ps] :-230210.64082 146295.04354 -47099.59205 kin. ener. [Kcal/mol] : 1.05553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-3508.989 E(kin)=6002.840 temperature=405.119 | | Etotal =-9511.829 grad(E)=32.280 E(BOND)=1989.547 E(ANGL)=1816.043 | | E(DIHE)=2303.790 E(IMPR)=474.874 E(VDW )=429.190 E(ELEC)=-16569.286 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3959.318 E(kin)=5875.665 temperature=396.536 | | Etotal =-9834.983 grad(E)=32.118 E(BOND)=2033.355 E(ANGL)=1747.404 | | E(DIHE)=2291.314 E(IMPR)=360.127 E(VDW )=446.725 E(ELEC)=-16757.759 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=29.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.812 E(kin)=5980.272 temperature=403.595 | | Etotal =-9752.083 grad(E)=32.037 E(BOND)=2012.637 E(ANGL)=1728.976 | | E(DIHE)=2293.186 E(IMPR)=388.151 E(VDW )=442.778 E(ELEC)=-16660.273 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=30.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.856 E(kin)=37.364 temperature=2.522 | | Etotal =116.324 grad(E)=0.219 E(BOND)=31.614 E(ANGL)=29.935 | | E(DIHE)=6.093 E(IMPR)=27.381 E(VDW )=18.087 E(ELEC)=64.403 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4138.769 E(kin)=5920.646 temperature=399.571 | | Etotal =-10059.414 grad(E)=31.508 E(BOND)=1965.879 E(ANGL)=1684.765 | | E(DIHE)=2304.072 E(IMPR)=364.332 E(VDW )=610.054 E(ELEC)=-17041.254 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=36.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4043.923 E(kin)=5949.366 temperature=401.510 | | Etotal =-9993.289 grad(E)=31.707 E(BOND)=1994.962 E(ANGL)=1669.052 | | E(DIHE)=2301.697 E(IMPR)=363.242 E(VDW )=563.787 E(ELEC)=-16930.883 | | E(HARM)=0.000 E(CDIH)=13.845 E(NCS )=0.000 E(NOE )=31.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.067 E(kin)=35.044 temperature=2.365 | | Etotal =68.472 grad(E)=0.218 E(BOND)=29.626 E(ANGL)=36.688 | | E(DIHE)=9.759 E(IMPR)=10.853 E(VDW )=34.621 E(ELEC)=89.337 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3907.867 E(kin)=5964.819 temperature=402.553 | | Etotal =-9872.686 grad(E)=31.872 E(BOND)=2003.799 E(ANGL)=1699.014 | | E(DIHE)=2297.442 E(IMPR)=375.697 E(VDW )=503.283 E(ELEC)=-16795.578 | | E(HARM)=0.000 E(CDIH)=13.099 E(NCS )=0.000 E(NOE )=30.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.110 E(kin)=39.381 temperature=2.658 | | Etotal =153.802 grad(E)=0.274 E(BOND)=31.885 E(ANGL)=44.931 | | E(DIHE)=9.181 E(IMPR)=24.267 E(VDW )=66.511 E(ELEC)=156.115 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4226.072 E(kin)=5973.299 temperature=403.125 | | Etotal =-10199.370 grad(E)=31.400 E(BOND)=1960.845 E(ANGL)=1616.817 | | E(DIHE)=2286.055 E(IMPR)=338.590 E(VDW )=481.449 E(ELEC)=-16931.383 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=32.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4177.051 E(kin)=5938.945 temperature=400.806 | | Etotal =-10115.997 grad(E)=31.543 E(BOND)=1976.627 E(ANGL)=1641.299 | | E(DIHE)=2292.142 E(IMPR)=348.405 E(VDW )=503.477 E(ELEC)=-16924.522 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=34.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.416 E(kin)=28.109 temperature=1.897 | | Etotal =40.015 grad(E)=0.134 E(BOND)=23.540 E(ANGL)=19.216 | | E(DIHE)=11.388 E(IMPR)=10.415 E(VDW )=34.652 E(ELEC)=44.481 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3997.595 E(kin)=5956.194 temperature=401.971 | | Etotal =-9953.790 grad(E)=31.762 E(BOND)=1994.742 E(ANGL)=1679.776 | | E(DIHE)=2295.675 E(IMPR)=366.599 E(VDW )=503.348 E(ELEC)=-16838.560 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=31.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.847 E(kin)=38.027 temperature=2.566 | | Etotal =171.637 grad(E)=0.283 E(BOND)=32.040 E(ANGL)=47.002 | | E(DIHE)=10.279 E(IMPR)=24.377 E(VDW )=57.874 E(ELEC)=143.535 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4197.714 E(kin)=5949.358 temperature=401.509 | | Etotal =-10147.072 grad(E)=31.550 E(BOND)=1975.988 E(ANGL)=1653.797 | | E(DIHE)=2286.736 E(IMPR)=355.686 E(VDW )=552.168 E(ELEC)=-17019.472 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=30.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4192.469 E(kin)=5923.518 temperature=399.765 | | Etotal =-10115.987 grad(E)=31.557 E(BOND)=1979.604 E(ANGL)=1650.873 | | E(DIHE)=2281.745 E(IMPR)=362.600 E(VDW )=544.845 E(ELEC)=-16979.551 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=29.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.961 E(kin)=48.565 temperature=3.278 | | Etotal =58.038 grad(E)=0.177 E(BOND)=30.809 E(ANGL)=39.384 | | E(DIHE)=5.130 E(IMPR)=11.991 E(VDW )=45.366 E(ELEC)=53.432 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4046.314 E(kin)=5948.025 temperature=401.419 | | Etotal =-9994.339 grad(E)=31.711 E(BOND)=1990.957 E(ANGL)=1672.550 | | E(DIHE)=2292.193 E(IMPR)=365.600 E(VDW )=513.722 E(ELEC)=-16873.807 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=31.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.224 E(kin)=43.294 temperature=2.922 | | Etotal =166.941 grad(E)=0.275 E(BOND)=32.407 E(ANGL)=46.918 | | E(DIHE)=11.055 E(IMPR)=22.014 E(VDW )=57.874 E(ELEC)=141.041 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=5.073 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.06514 0.02386 0.03316 ang. mom. [amu A/ps] : 8472.29811 -76451.02915 -39123.20169 kin. ener. [Kcal/mol] : 1.75591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-4363.921 E(kin)=5625.074 temperature=379.624 | | Etotal =-9988.995 grad(E)=31.389 E(BOND)=1942.335 E(ANGL)=1703.252 | | E(DIHE)=2286.736 E(IMPR)=497.960 E(VDW )=552.168 E(ELEC)=-17019.472 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=30.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4839.794 E(kin)=5543.690 temperature=374.132 | | Etotal =-10383.484 grad(E)=30.827 E(BOND)=1945.207 E(ANGL)=1550.412 | | E(DIHE)=2276.020 E(IMPR)=355.719 E(VDW )=514.392 E(ELEC)=-17068.062 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=29.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4668.176 E(kin)=5613.648 temperature=378.853 | | Etotal =-10281.824 grad(E)=30.615 E(BOND)=1940.838 E(ANGL)=1588.120 | | E(DIHE)=2283.298 E(IMPR)=400.019 E(VDW )=528.513 E(ELEC)=-17065.895 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=30.279 | | 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)=138.481 E(kin)=43.740 temperature=2.952 | | Etotal =115.733 grad(E)=0.323 E(BOND)=34.358 E(ANGL)=45.446 | | E(DIHE)=6.749 E(IMPR)=36.260 E(VDW )=18.344 E(ELEC)=42.434 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4989.360 E(kin)=5591.464 temperature=377.356 | | Etotal =-10580.824 grad(E)=30.021 E(BOND)=1871.258 E(ANGL)=1533.028 | | E(DIHE)=2313.967 E(IMPR)=382.392 E(VDW )=497.501 E(ELEC)=-17213.807 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=25.407 | | 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)=-4934.348 E(kin)=5575.731 temperature=376.294 | | Etotal =-10510.079 grad(E)=30.207 E(BOND)=1895.216 E(ANGL)=1534.469 | | E(DIHE)=2298.347 E(IMPR)=378.218 E(VDW )=514.056 E(ELEC)=-17171.350 | | E(HARM)=0.000 E(CDIH)=13.296 E(NCS )=0.000 E(NOE )=27.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.796 E(kin)=41.280 temperature=2.786 | | Etotal =50.050 grad(E)=0.337 E(BOND)=30.619 E(ANGL)=33.895 | | E(DIHE)=21.249 E(IMPR)=14.714 E(VDW )=16.073 E(ELEC)=43.753 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4801.262 E(kin)=5594.689 temperature=377.573 | | Etotal =-10395.951 grad(E)=30.411 E(BOND)=1918.027 E(ANGL)=1561.294 | | E(DIHE)=2290.823 E(IMPR)=389.118 E(VDW )=521.284 E(ELEC)=-17118.622 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=28.974 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.376 E(kin)=46.563 temperature=3.142 | | Etotal =144.826 grad(E)=0.388 E(BOND)=39.741 E(ANGL)=48.236 | | E(DIHE)=17.469 E(IMPR)=29.740 E(VDW )=18.699 E(ELEC)=68.101 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=4.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5088.635 E(kin)=5588.893 temperature=377.182 | | Etotal =-10677.529 grad(E)=29.839 E(BOND)=1905.085 E(ANGL)=1478.183 | | E(DIHE)=2296.561 E(IMPR)=357.643 E(VDW )=545.455 E(ELEC)=-17296.798 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=26.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5026.271 E(kin)=5568.342 temperature=375.795 | | Etotal =-10594.613 grad(E)=30.051 E(BOND)=1887.462 E(ANGL)=1522.097 | | E(DIHE)=2305.788 E(IMPR)=376.869 E(VDW )=512.665 E(ELEC)=-17240.536 | | E(HARM)=0.000 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=28.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.092 E(kin)=30.956 temperature=2.089 | | Etotal =57.435 grad(E)=0.261 E(BOND)=23.171 E(ANGL)=30.980 | | E(DIHE)=14.035 E(IMPR)=13.597 E(VDW )=18.872 E(ELEC)=38.256 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4876.265 E(kin)=5585.907 temperature=376.981 | | Etotal =-10462.172 grad(E)=30.291 E(BOND)=1907.838 E(ANGL)=1548.229 | | E(DIHE)=2295.811 E(IMPR)=385.035 E(VDW )=518.411 E(ELEC)=-17159.260 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=28.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.858 E(kin)=43.807 temperature=2.956 | | Etotal =154.444 grad(E)=0.390 E(BOND)=37.940 E(ANGL)=47.037 | | E(DIHE)=17.857 E(IMPR)=26.165 E(VDW )=19.192 E(ELEC)=82.961 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5152.329 E(kin)=5560.032 temperature=375.234 | | Etotal =-10712.362 grad(E)=29.712 E(BOND)=1900.472 E(ANGL)=1468.664 | | E(DIHE)=2314.639 E(IMPR)=349.750 E(VDW )=587.984 E(ELEC)=-17373.253 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=30.435 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5112.261 E(kin)=5563.450 temperature=375.465 | | Etotal =-10675.711 grad(E)=29.920 E(BOND)=1885.876 E(ANGL)=1526.461 | | E(DIHE)=2296.563 E(IMPR)=358.605 E(VDW )=524.519 E(ELEC)=-17308.118 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=27.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.713 E(kin)=31.442 temperature=2.122 | | Etotal =37.524 grad(E)=0.263 E(BOND)=28.008 E(ANGL)=30.672 | | E(DIHE)=9.197 E(IMPR)=8.718 E(VDW )=27.109 E(ELEC)=32.049 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=1.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4935.264 E(kin)=5580.292 temperature=376.602 | | Etotal =-10515.557 grad(E)=30.198 E(BOND)=1902.348 E(ANGL)=1542.787 | | E(DIHE)=2295.999 E(IMPR)=378.428 E(VDW )=519.938 E(ELEC)=-17196.475 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=28.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.925 E(kin)=42.202 temperature=2.848 | | Etotal =163.681 grad(E)=0.396 E(BOND)=36.962 E(ANGL)=44.535 | | E(DIHE)=16.137 E(IMPR)=25.758 E(VDW )=21.609 E(ELEC)=97.844 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=4.213 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.03652 -0.07300 0.00617 ang. mom. [amu A/ps] :-353498.67121 -11751.18225 95211.80270 kin. ener. [Kcal/mol] : 1.99032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-5389.426 E(kin)=5169.745 temperature=348.895 | | Etotal =-10559.171 grad(E)=29.611 E(BOND)=1865.789 E(ANGL)=1516.638 | | E(DIHE)=2314.639 E(IMPR)=489.650 E(VDW )=587.984 E(ELEC)=-17373.253 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=30.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5750.017 E(kin)=5207.273 temperature=351.428 | | Etotal =-10957.290 grad(E)=28.886 E(BOND)=1793.088 E(ANGL)=1412.154 | | E(DIHE)=2323.700 E(IMPR)=365.885 E(VDW )=657.135 E(ELEC)=-17545.088 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=27.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5623.924 E(kin)=5230.930 temperature=353.024 | | Etotal =-10854.854 grad(E)=29.088 E(BOND)=1811.802 E(ANGL)=1468.045 | | E(DIHE)=2314.425 E(IMPR)=386.848 E(VDW )=575.222 E(ELEC)=-17448.639 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=26.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.821 E(kin)=40.669 temperature=2.745 | | Etotal =93.936 grad(E)=0.207 E(BOND)=26.566 E(ANGL)=28.440 | | E(DIHE)=7.339 E(IMPR)=36.294 E(VDW )=31.181 E(ELEC)=61.816 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=3.564 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5837.312 E(kin)=5272.781 temperature=355.848 | | Etotal =-11110.093 grad(E)=28.745 E(BOND)=1757.886 E(ANGL)=1423.025 | | E(DIHE)=2304.110 E(IMPR)=335.447 E(VDW )=608.138 E(ELEC)=-17571.798 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=20.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5830.581 E(kin)=5198.876 temperature=350.861 | | Etotal =-11029.457 grad(E)=28.798 E(BOND)=1780.113 E(ANGL)=1437.436 | | E(DIHE)=2310.900 E(IMPR)=365.662 E(VDW )=627.210 E(ELEC)=-17593.789 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=26.603 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.483 E(kin)=33.273 temperature=2.246 | | Etotal =40.387 grad(E)=0.135 E(BOND)=20.152 E(ANGL)=17.384 | | E(DIHE)=5.761 E(IMPR)=15.533 E(VDW )=24.899 E(ELEC)=24.761 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5727.253 E(kin)=5214.903 temperature=351.942 | | Etotal =-10942.156 grad(E)=28.943 E(BOND)=1795.958 E(ANGL)=1452.740 | | E(DIHE)=2312.662 E(IMPR)=376.255 E(VDW )=601.216 E(ELEC)=-17521.214 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.772 E(kin)=40.465 temperature=2.731 | | Etotal =113.354 grad(E)=0.227 E(BOND)=28.407 E(ANGL)=28.102 | | E(DIHE)=6.829 E(IMPR)=29.858 E(VDW )=38.364 E(ELEC)=86.511 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5901.408 E(kin)=5176.000 temperature=349.317 | | Etotal =-11077.409 grad(E)=28.751 E(BOND)=1745.227 E(ANGL)=1425.861 | | E(DIHE)=2287.846 E(IMPR)=378.827 E(VDW )=605.674 E(ELEC)=-17565.434 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=30.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5903.970 E(kin)=5191.289 temperature=350.349 | | Etotal =-11095.259 grad(E)=28.722 E(BOND)=1769.437 E(ANGL)=1422.400 | | E(DIHE)=2303.470 E(IMPR)=355.131 E(VDW )=597.980 E(ELEC)=-17584.656 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=27.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.021 E(kin)=28.203 temperature=1.903 | | Etotal =29.216 grad(E)=0.160 E(BOND)=18.080 E(ANGL)=28.712 | | E(DIHE)=11.270 E(IMPR)=11.688 E(VDW )=15.766 E(ELEC)=20.896 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=3.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5786.158 E(kin)=5207.032 temperature=351.411 | | Etotal =-10993.190 grad(E)=28.869 E(BOND)=1787.118 E(ANGL)=1442.627 | | E(DIHE)=2309.598 E(IMPR)=369.213 E(VDW )=600.137 E(ELEC)=-17542.362 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=26.684 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.954 E(kin)=38.479 temperature=2.597 | | Etotal =118.573 grad(E)=0.232 E(BOND)=28.341 E(ANGL)=31.715 | | E(DIHE)=9.602 E(IMPR)=27.185 E(VDW )=32.656 E(ELEC)=77.650 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=4.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5944.928 E(kin)=5206.652 temperature=351.386 | | Etotal =-11151.581 grad(E)=28.501 E(BOND)=1811.778 E(ANGL)=1396.371 | | E(DIHE)=2287.757 E(IMPR)=380.685 E(VDW )=509.233 E(ELEC)=-17573.539 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=23.176 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5864.551 E(kin)=5192.379 temperature=350.422 | | Etotal =-11056.930 grad(E)=28.763 E(BOND)=1770.142 E(ANGL)=1426.950 | | E(DIHE)=2290.181 E(IMPR)=376.819 E(VDW )=561.371 E(ELEC)=-17524.351 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=28.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.188 E(kin)=39.591 temperature=2.672 | | Etotal =57.449 grad(E)=0.248 E(BOND)=24.838 E(ANGL)=27.403 | | E(DIHE)=6.932 E(IMPR)=16.506 E(VDW )=41.982 E(ELEC)=36.650 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5805.757 E(kin)=5203.369 temperature=351.164 | | Etotal =-11009.125 grad(E)=28.843 E(BOND)=1782.874 E(ANGL)=1438.708 | | E(DIHE)=2304.744 E(IMPR)=371.115 E(VDW )=590.446 E(ELEC)=-17537.859 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=27.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.512 E(kin)=39.276 temperature=2.651 | | Etotal =110.144 grad(E)=0.240 E(BOND)=28.473 E(ANGL)=31.436 | | E(DIHE)=12.323 E(IMPR)=25.164 E(VDW )=39.015 E(ELEC)=70.134 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.03228 -0.01439 0.01215 ang. mom. [amu A/ps] : 196286.30866-133622.73210 30168.98334 kin. ener. [Kcal/mol] : 0.41475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6139.677 E(kin)=4850.298 temperature=327.336 | | Etotal =-10989.975 grad(E)=28.534 E(BOND)=1778.621 E(ANGL)=1438.860 | | E(DIHE)=2287.757 E(IMPR)=532.959 E(VDW )=509.233 E(ELEC)=-17573.539 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=23.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6558.787 E(kin)=4809.432 temperature=324.578 | | Etotal =-11368.219 grad(E)=27.905 E(BOND)=1673.288 E(ANGL)=1384.076 | | E(DIHE)=2286.184 E(IMPR)=361.362 E(VDW )=620.956 E(ELEC)=-17736.248 | | E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=27.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6400.276 E(kin)=4866.307 temperature=328.416 | | Etotal =-11266.582 grad(E)=28.088 E(BOND)=1713.962 E(ANGL)=1382.471 | | E(DIHE)=2286.104 E(IMPR)=393.317 E(VDW )=572.776 E(ELEC)=-17658.499 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=28.038 | | 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)=134.387 E(kin)=36.389 temperature=2.456 | | Etotal =115.791 grad(E)=0.241 E(BOND)=35.335 E(ANGL)=31.033 | | E(DIHE)=7.880 E(IMPR)=34.992 E(VDW )=41.779 E(ELEC)=83.474 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=2.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6610.932 E(kin)=4852.877 temperature=327.510 | | Etotal =-11463.809 grad(E)=27.862 E(BOND)=1691.995 E(ANGL)=1392.612 | | E(DIHE)=2298.426 E(IMPR)=370.630 E(VDW )=660.937 E(ELEC)=-17922.414 | | E(HARM)=0.000 E(CDIH)=21.277 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6623.824 E(kin)=4823.171 temperature=325.505 | | Etotal =-11446.995 grad(E)=27.793 E(BOND)=1690.425 E(ANGL)=1357.010 | | E(DIHE)=2297.182 E(IMPR)=355.449 E(VDW )=595.277 E(ELEC)=-17787.439 | | E(HARM)=0.000 E(CDIH)=17.727 E(NCS )=0.000 E(NOE )=27.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.071 E(kin)=33.770 temperature=2.279 | | Etotal =36.332 grad(E)=0.153 E(BOND)=32.705 E(ANGL)=19.651 | | E(DIHE)=8.933 E(IMPR)=10.897 E(VDW )=25.488 E(ELEC)=43.647 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=2.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6512.050 E(kin)=4844.739 temperature=326.961 | | Etotal =-11356.789 grad(E)=27.940 E(BOND)=1702.193 E(ANGL)=1369.741 | | E(DIHE)=2291.643 E(IMPR)=374.383 E(VDW )=584.027 E(ELEC)=-17722.969 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=27.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.344 E(kin)=41.200 temperature=2.780 | | Etotal =124.503 grad(E)=0.250 E(BOND)=36.022 E(ANGL)=28.925 | | E(DIHE)=10.081 E(IMPR)=32.095 E(VDW )=36.389 E(ELEC)=92.697 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=2.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6859.047 E(kin)=4818.645 temperature=325.200 | | Etotal =-11677.692 grad(E)=27.218 E(BOND)=1648.853 E(ANGL)=1333.371 | | E(DIHE)=2276.817 E(IMPR)=369.031 E(VDW )=672.721 E(ELEC)=-18025.100 | | E(HARM)=0.000 E(CDIH)=17.631 E(NCS )=0.000 E(NOE )=28.985 | | 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)=-6753.039 E(kin)=4844.548 temperature=326.948 | | Etotal =-11597.587 grad(E)=27.608 E(BOND)=1682.323 E(ANGL)=1354.699 | | E(DIHE)=2294.794 E(IMPR)=346.367 E(VDW )=666.195 E(ELEC)=-17987.224 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=29.755 | | 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 50 steps ----------------------- | E(kin)+E(total)=72.746 E(kin)=26.075 temperature=1.760 | | Etotal =68.213 grad(E)=0.187 E(BOND)=36.635 E(ANGL)=26.186 | | E(DIHE)=13.266 E(IMPR)=13.884 E(VDW )=17.295 E(ELEC)=40.723 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=3.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6592.379 E(kin)=4844.675 temperature=326.957 | | Etotal =-11437.055 grad(E)=27.829 E(BOND)=1695.570 E(ANGL)=1364.727 | | E(DIHE)=2292.693 E(IMPR)=365.044 E(VDW )=611.416 E(ELEC)=-17811.054 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=28.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.291 E(kin)=36.855 temperature=2.487 | | Etotal =157.386 grad(E)=0.279 E(BOND)=37.419 E(ANGL)=28.924 | | E(DIHE)=11.341 E(IMPR)=30.421 E(VDW )=49.828 E(ELEC)=147.646 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=2.789 | | 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 609068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6763.179 E(kin)=4813.547 temperature=324.856 | | Etotal =-11576.727 grad(E)=27.899 E(BOND)=1680.999 E(ANGL)=1387.920 | | E(DIHE)=2294.974 E(IMPR)=331.864 E(VDW )=701.185 E(ELEC)=-18013.954 | | E(HARM)=0.000 E(CDIH)=18.699 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6787.999 E(kin)=4804.870 temperature=324.270 | | Etotal =-11592.869 grad(E)=27.613 E(BOND)=1678.037 E(ANGL)=1356.007 | | E(DIHE)=2284.266 E(IMPR)=353.249 E(VDW )=665.943 E(ELEC)=-17971.390 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.268 E(kin)=32.783 temperature=2.212 | | Etotal =44.543 grad(E)=0.258 E(BOND)=27.077 E(ANGL)=21.505 | | E(DIHE)=7.299 E(IMPR)=8.806 E(VDW )=16.695 E(ELEC)=41.843 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6641.284 E(kin)=4834.724 temperature=326.285 | | Etotal =-11476.008 grad(E)=27.775 E(BOND)=1691.187 E(ANGL)=1362.547 | | E(DIHE)=2290.587 E(IMPR)=362.095 E(VDW )=625.048 E(ELEC)=-17851.138 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=28.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.947 E(kin)=39.805 temperature=2.686 | | Etotal =153.707 grad(E)=0.289 E(BOND)=35.931 E(ANGL)=27.520 | | E(DIHE)=11.095 E(IMPR)=27.194 E(VDW )=49.893 E(ELEC)=146.994 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.00648 -0.02406 0.01751 ang. mom. [amu A/ps] : -67516.58563 119440.07036 81273.20625 kin. ener. [Kcal/mol] : 0.27548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-7039.833 E(kin)=4391.848 temperature=296.396 | | Etotal =-11431.682 grad(E)=28.091 E(BOND)=1651.316 E(ANGL)=1433.863 | | E(DIHE)=2294.974 E(IMPR)=460.650 E(VDW )=701.185 E(ELEC)=-18013.954 | | E(HARM)=0.000 E(CDIH)=18.699 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7499.990 E(kin)=4481.196 temperature=302.426 | | Etotal =-11981.186 grad(E)=27.070 E(BOND)=1572.113 E(ANGL)=1277.256 | | E(DIHE)=2297.570 E(IMPR)=314.634 E(VDW )=712.331 E(ELEC)=-18197.041 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=30.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7274.232 E(kin)=4503.779 temperature=303.950 | | Etotal =-11778.011 grad(E)=27.175 E(BOND)=1638.603 E(ANGL)=1305.201 | | E(DIHE)=2296.144 E(IMPR)=355.291 E(VDW )=657.129 E(ELEC)=-18076.862 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=29.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.059 E(kin)=34.388 temperature=2.321 | | Etotal =141.485 grad(E)=0.407 E(BOND)=26.521 E(ANGL)=42.453 | | E(DIHE)=4.287 E(IMPR)=30.078 E(VDW )=28.813 E(ELEC)=86.153 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=2.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7648.280 E(kin)=4423.788 temperature=298.552 | | Etotal =-12072.068 grad(E)=26.510 E(BOND)=1553.234 E(ANGL)=1230.527 | | E(DIHE)=2304.512 E(IMPR)=326.497 E(VDW )=761.544 E(ELEC)=-18294.568 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=32.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7598.013 E(kin)=4460.905 temperature=301.057 | | Etotal =-12058.918 grad(E)=26.720 E(BOND)=1610.643 E(ANGL)=1259.130 | | E(DIHE)=2300.628 E(IMPR)=322.679 E(VDW )=717.403 E(ELEC)=-18313.490 | | E(HARM)=0.000 E(CDIH)=12.813 E(NCS )=0.000 E(NOE )=31.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.193 E(kin)=34.287 temperature=2.314 | | Etotal =46.358 grad(E)=0.309 E(BOND)=22.988 E(ANGL)=29.592 | | E(DIHE)=7.237 E(IMPR)=10.971 E(VDW )=19.802 E(ELEC)=37.399 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=3.802 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7436.122 E(kin)=4482.342 temperature=302.503 | | Etotal =-11918.464 grad(E)=26.948 E(BOND)=1624.623 E(ANGL)=1282.166 | | E(DIHE)=2298.386 E(IMPR)=338.985 E(VDW )=687.266 E(ELEC)=-18195.176 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=30.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.112 E(kin)=40.480 temperature=2.732 | | Etotal =175.530 grad(E)=0.427 E(BOND)=28.484 E(ANGL)=43.239 | | E(DIHE)=6.356 E(IMPR)=27.900 E(VDW )=38.979 E(ELEC)=135.679 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=3.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7693.814 E(kin)=4470.887 temperature=301.730 | | Etotal =-12164.701 grad(E)=26.068 E(BOND)=1562.202 E(ANGL)=1214.653 | | E(DIHE)=2296.181 E(IMPR)=331.310 E(VDW )=779.493 E(ELEC)=-18396.519 | | E(HARM)=0.000 E(CDIH)=18.324 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7668.631 E(kin)=4451.427 temperature=300.417 | | Etotal =-12120.058 grad(E)=26.634 E(BOND)=1606.125 E(ANGL)=1244.592 | | E(DIHE)=2297.517 E(IMPR)=320.027 E(VDW )=761.748 E(ELEC)=-18396.419 | | E(HARM)=0.000 E(CDIH)=16.177 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)=32.167 E(kin)=39.826 temperature=2.688 | | Etotal =50.213 grad(E)=0.412 E(BOND)=28.984 E(ANGL)=34.063 | | E(DIHE)=4.227 E(IMPR)=10.006 E(VDW )=33.693 E(ELEC)=39.577 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=3.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7513.625 E(kin)=4472.037 temperature=301.808 | | Etotal =-11985.662 grad(E)=26.843 E(BOND)=1618.457 E(ANGL)=1269.641 | | E(DIHE)=2298.096 E(IMPR)=332.666 E(VDW )=712.093 E(ELEC)=-18262.257 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=30.250 | | 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 150 steps ----------------------- | E(kin)+E(total)=192.257 E(kin)=42.819 temperature=2.890 | | Etotal =174.390 grad(E)=0.447 E(BOND)=29.949 E(ANGL)=44.124 | | E(DIHE)=5.750 E(IMPR)=25.143 E(VDW )=51.226 E(ELEC)=147.629 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7759.918 E(kin)=4463.565 temperature=301.236 | | Etotal =-12223.483 grad(E)=26.143 E(BOND)=1559.753 E(ANGL)=1250.006 | | E(DIHE)=2280.689 E(IMPR)=317.478 E(VDW )=816.667 E(ELEC)=-18514.217 | | E(HARM)=0.000 E(CDIH)=25.528 E(NCS )=0.000 E(NOE )=40.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7742.937 E(kin)=4453.452 temperature=300.554 | | Etotal =-12196.389 grad(E)=26.584 E(BOND)=1600.702 E(ANGL)=1237.344 | | E(DIHE)=2291.148 E(IMPR)=320.025 E(VDW )=809.163 E(ELEC)=-18503.172 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=33.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.737 E(kin)=40.328 temperature=2.722 | | Etotal =54.019 grad(E)=0.381 E(BOND)=31.146 E(ANGL)=29.682 | | E(DIHE)=5.078 E(IMPR)=9.676 E(VDW )=42.001 E(ELEC)=31.413 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=5.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7570.953 E(kin)=4467.391 temperature=301.494 | | Etotal =-12038.344 grad(E)=26.778 E(BOND)=1614.018 E(ANGL)=1261.567 | | E(DIHE)=2296.359 E(IMPR)=329.505 E(VDW )=736.361 E(ELEC)=-18322.485 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=31.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.980 E(kin)=42.971 temperature=2.900 | | Etotal =178.507 grad(E)=0.446 E(BOND)=31.215 E(ANGL)=43.313 | | E(DIHE)=6.348 E(IMPR)=22.967 E(VDW )=64.621 E(ELEC)=165.756 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=4.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.05241 0.03250 -0.00849 ang. mom. [amu A/ps] : -38770.93030 -20042.07843-100817.98777 kin. ener. [Kcal/mol] : 1.15122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-7990.373 E(kin)=4121.013 temperature=278.118 | | Etotal =-12111.386 grad(E)=26.437 E(BOND)=1534.778 E(ANGL)=1293.009 | | E(DIHE)=2280.689 E(IMPR)=411.547 E(VDW )=816.667 E(ELEC)=-18514.217 | | E(HARM)=0.000 E(CDIH)=25.528 E(NCS )=0.000 E(NOE )=40.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8479.554 E(kin)=4139.437 temperature=279.362 | | Etotal =-12618.990 grad(E)=25.513 E(BOND)=1516.570 E(ANGL)=1130.631 | | E(DIHE)=2283.741 E(IMPR)=282.385 E(VDW )=859.106 E(ELEC)=-18753.794 | | E(HARM)=0.000 E(CDIH)=19.082 E(NCS )=0.000 E(NOE )=43.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8273.924 E(kin)=4135.340 temperature=279.085 | | Etotal =-12409.264 grad(E)=26.152 E(BOND)=1571.526 E(ANGL)=1209.019 | | E(DIHE)=2292.065 E(IMPR)=310.551 E(VDW )=802.172 E(ELEC)=-18645.110 | | E(HARM)=0.000 E(CDIH)=14.530 E(NCS )=0.000 E(NOE )=35.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.609 E(kin)=31.972 temperature=2.158 | | Etotal =139.522 grad(E)=0.326 E(BOND)=32.660 E(ANGL)=38.520 | | E(DIHE)=7.835 E(IMPR)=24.308 E(VDW )=17.297 E(ELEC)=69.679 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8562.035 E(kin)=4106.263 temperature=277.123 | | Etotal =-12668.298 grad(E)=25.508 E(BOND)=1501.674 E(ANGL)=1144.685 | | E(DIHE)=2292.459 E(IMPR)=284.169 E(VDW )=834.198 E(ELEC)=-18771.181 | | E(HARM)=0.000 E(CDIH)=14.539 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8530.184 E(kin)=4084.296 temperature=275.640 | | Etotal =-12614.480 grad(E)=25.769 E(BOND)=1538.563 E(ANGL)=1166.352 | | E(DIHE)=2283.035 E(IMPR)=290.262 E(VDW )=839.254 E(ELEC)=-18781.437 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=35.840 | | 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)=17.820 E(kin)=26.989 temperature=1.821 | | Etotal =29.935 grad(E)=0.234 E(BOND)=20.182 E(ANGL)=22.505 | | E(DIHE)=6.189 E(IMPR)=12.632 E(VDW )=10.259 E(ELEC)=35.017 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=4.198 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8402.054 E(kin)=4109.818 temperature=277.363 | | Etotal =-12511.872 grad(E)=25.961 E(BOND)=1555.045 E(ANGL)=1187.685 | | E(DIHE)=2287.550 E(IMPR)=300.406 E(VDW )=820.713 E(ELEC)=-18713.273 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=35.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.446 E(kin)=39.073 temperature=2.637 | | Etotal =143.909 grad(E)=0.342 E(BOND)=31.759 E(ANGL)=38.082 | | E(DIHE)=8.381 E(IMPR)=21.866 E(VDW )=23.366 E(ELEC)=87.675 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=4.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8572.740 E(kin)=4067.548 temperature=274.510 | | Etotal =-12640.287 grad(E)=25.835 E(BOND)=1508.471 E(ANGL)=1175.341 | | E(DIHE)=2303.842 E(IMPR)=301.499 E(VDW )=805.811 E(ELEC)=-18769.730 | | E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8574.158 E(kin)=4075.568 temperature=275.051 | | Etotal =-12649.725 grad(E)=25.712 E(BOND)=1541.420 E(ANGL)=1161.927 | | E(DIHE)=2300.500 E(IMPR)=288.409 E(VDW )=846.795 E(ELEC)=-18828.846 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=28.936 | | 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)=13.591 E(kin)=28.608 temperature=1.931 | | Etotal =31.108 grad(E)=0.281 E(BOND)=24.881 E(ANGL)=23.081 | | E(DIHE)=5.565 E(IMPR)=8.598 E(VDW )=13.786 E(ELEC)=25.864 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=5.617 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8459.422 E(kin)=4098.401 temperature=276.592 | | Etotal =-12557.823 grad(E)=25.878 E(BOND)=1550.503 E(ANGL)=1179.099 | | E(DIHE)=2291.867 E(IMPR)=296.407 E(VDW )=829.407 E(ELEC)=-18751.798 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=33.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.874 E(kin)=39.386 temperature=2.658 | | Etotal =135.470 grad(E)=0.344 E(BOND)=30.332 E(ANGL)=35.943 | | E(DIHE)=9.717 E(IMPR)=19.375 E(VDW )=24.052 E(ELEC)=91.191 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=5.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8625.726 E(kin)=4061.025 temperature=274.070 | | Etotal =-12686.750 grad(E)=25.924 E(BOND)=1541.669 E(ANGL)=1206.632 | | E(DIHE)=2296.738 E(IMPR)=281.171 E(VDW )=848.534 E(ELEC)=-18903.145 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=30.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8612.227 E(kin)=4081.733 temperature=275.467 | | Etotal =-12693.960 grad(E)=25.680 E(BOND)=1537.862 E(ANGL)=1170.832 | | E(DIHE)=2298.386 E(IMPR)=286.707 E(VDW )=807.846 E(ELEC)=-18836.843 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=29.007 | | 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)=18.427 E(kin)=28.406 temperature=1.917 | | Etotal =30.012 grad(E)=0.276 E(BOND)=28.079 E(ANGL)=22.713 | | E(DIHE)=8.929 E(IMPR)=10.622 E(VDW )=31.712 E(ELEC)=47.242 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8497.623 E(kin)=4094.234 temperature=276.311 | | Etotal =-12591.857 grad(E)=25.828 E(BOND)=1547.343 E(ANGL)=1177.033 | | E(DIHE)=2293.497 E(IMPR)=293.982 E(VDW )=824.017 E(ELEC)=-18773.059 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=32.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.729 E(kin)=37.647 temperature=2.541 | | Etotal =132.152 grad(E)=0.339 E(BOND)=30.284 E(ANGL)=33.327 | | E(DIHE)=9.935 E(IMPR)=18.094 E(VDW )=27.793 E(ELEC)=90.283 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.01852 0.03525 -0.01648 ang. mom. [amu A/ps] : -43434.68972 -91265.95444 -85115.37978 kin. ener. [Kcal/mol] : 0.55164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-8892.667 E(kin)=3690.219 temperature=249.045 | | Etotal =-12582.886 grad(E)=26.452 E(BOND)=1518.621 E(ANGL)=1251.333 | | E(DIHE)=2296.738 E(IMPR)=363.382 E(VDW )=848.534 E(ELEC)=-18903.145 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=30.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9355.628 E(kin)=3761.636 temperature=253.865 | | Etotal =-13117.264 grad(E)=25.227 E(BOND)=1439.455 E(ANGL)=1089.347 | | E(DIHE)=2295.875 E(IMPR)=288.760 E(VDW )=896.566 E(ELEC)=-19170.684 | | E(HARM)=0.000 E(CDIH)=12.372 E(NCS )=0.000 E(NOE )=31.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9159.823 E(kin)=3762.320 temperature=253.911 | | Etotal =-12922.143 grad(E)=25.568 E(BOND)=1481.354 E(ANGL)=1143.009 | | E(DIHE)=2297.047 E(IMPR)=301.232 E(VDW )=848.554 E(ELEC)=-19035.422 | | E(HARM)=0.000 E(CDIH)=12.146 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 50 steps ----------------------- | E(kin)+E(total)=137.670 E(kin)=37.408 temperature=2.525 | | Etotal =125.897 grad(E)=0.289 E(BOND)=35.294 E(ANGL)=41.812 | | E(DIHE)=4.502 E(IMPR)=13.915 E(VDW )=34.857 E(ELEC)=94.743 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9517.294 E(kin)=3696.574 temperature=249.474 | | Etotal =-13213.868 grad(E)=25.076 E(BOND)=1432.063 E(ANGL)=1091.884 | | E(DIHE)=2276.251 E(IMPR)=269.199 E(VDW )=959.022 E(ELEC)=-19284.538 | | E(HARM)=0.000 E(CDIH)=17.673 E(NCS )=0.000 E(NOE )=24.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9444.551 E(kin)=3722.475 temperature=251.222 | | Etotal =-13167.025 grad(E)=25.121 E(BOND)=1456.146 E(ANGL)=1079.886 | | E(DIHE)=2289.624 E(IMPR)=284.131 E(VDW )=940.546 E(ELEC)=-19257.451 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=28.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.341 E(kin)=21.949 temperature=1.481 | | Etotal =42.800 grad(E)=0.126 E(BOND)=26.170 E(ANGL)=17.645 | | E(DIHE)=6.436 E(IMPR)=10.957 E(VDW )=25.122 E(ELEC)=47.783 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9302.187 E(kin)=3742.398 temperature=252.566 | | Etotal =-13044.584 grad(E)=25.345 E(BOND)=1468.750 E(ANGL)=1111.447 | | E(DIHE)=2293.336 E(IMPR)=292.681 E(VDW )=894.550 E(ELEC)=-19146.437 | | E(HARM)=0.000 E(CDIH)=12.110 E(NCS )=0.000 E(NOE )=28.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.807 E(kin)=36.572 temperature=2.468 | | Etotal =154.379 grad(E)=0.316 E(BOND)=33.528 E(ANGL)=45.010 | | E(DIHE)=6.680 E(IMPR)=15.164 E(VDW )=55.124 E(ELEC)=133.993 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=3.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9538.208 E(kin)=3701.674 temperature=249.818 | | Etotal =-13239.882 grad(E)=25.011 E(BOND)=1419.831 E(ANGL)=1073.352 | | E(DIHE)=2285.987 E(IMPR)=261.973 E(VDW )=947.528 E(ELEC)=-19277.585 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=38.741 | | 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)=-9535.887 E(kin)=3707.315 temperature=250.199 | | Etotal =-13243.202 grad(E)=24.973 E(BOND)=1447.243 E(ANGL)=1072.704 | | E(DIHE)=2280.252 E(IMPR)=276.431 E(VDW )=931.626 E(ELEC)=-19294.673 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=30.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.946 E(kin)=21.259 temperature=1.435 | | Etotal =20.890 grad(E)=0.129 E(BOND)=26.854 E(ANGL)=19.087 | | E(DIHE)=4.934 E(IMPR)=6.684 E(VDW )=24.073 E(ELEC)=37.313 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=2.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9380.087 E(kin)=3730.703 temperature=251.777 | | Etotal =-13110.790 grad(E)=25.221 E(BOND)=1461.581 E(ANGL)=1098.533 | | E(DIHE)=2288.975 E(IMPR)=287.265 E(VDW )=906.909 E(ELEC)=-19195.849 | | E(HARM)=0.000 E(CDIH)=12.263 E(NCS )=0.000 E(NOE )=29.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.393 E(kin)=36.274 temperature=2.448 | | Etotal =157.481 grad(E)=0.320 E(BOND)=33.054 E(ANGL)=42.493 | | E(DIHE)=8.712 E(IMPR)=15.063 E(VDW )=50.244 E(ELEC)=131.592 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9537.705 E(kin)=3727.376 temperature=251.552 | | Etotal =-13265.081 grad(E)=24.869 E(BOND)=1421.407 E(ANGL)=1083.953 | | E(DIHE)=2288.720 E(IMPR)=287.690 E(VDW )=909.285 E(ELEC)=-19304.738 | | E(HARM)=0.000 E(CDIH)=20.124 E(NCS )=0.000 E(NOE )=28.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9529.769 E(kin)=3704.544 temperature=250.012 | | Etotal =-13234.313 grad(E)=24.963 E(BOND)=1445.700 E(ANGL)=1079.668 | | E(DIHE)=2287.560 E(IMPR)=279.431 E(VDW )=947.131 E(ELEC)=-19323.521 | | E(HARM)=0.000 E(CDIH)=14.441 E(NCS )=0.000 E(NOE )=35.279 | | 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)=6.813 E(kin)=19.985 temperature=1.349 | | Etotal =20.264 grad(E)=0.168 E(BOND)=28.955 E(ANGL)=18.535 | | E(DIHE)=4.360 E(IMPR)=14.878 E(VDW )=33.971 E(ELEC)=32.051 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=5.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9417.507 E(kin)=3724.163 temperature=251.336 | | Etotal =-13141.671 grad(E)=25.156 E(BOND)=1457.610 E(ANGL)=1093.817 | | E(DIHE)=2288.621 E(IMPR)=285.306 E(VDW )=916.964 E(ELEC)=-19227.767 | | E(HARM)=0.000 E(CDIH)=12.808 E(NCS )=0.000 E(NOE )=30.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.171 E(kin)=34.857 temperature=2.352 | | Etotal =146.846 grad(E)=0.311 E(BOND)=32.807 E(ANGL)=38.818 | | E(DIHE)=7.878 E(IMPR)=15.395 E(VDW )=49.852 E(ELEC)=127.673 | | E(HARM)=0.000 E(CDIH)=2.961 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.00022 -0.03011 0.01580 ang. mom. [amu A/ps] :-119293.31907 93369.97095 -33150.29514 kin. ener. [Kcal/mol] : 0.34352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-9807.475 E(kin)=3354.259 temperature=226.372 | | Etotal =-13161.734 grad(E)=25.649 E(BOND)=1398.745 E(ANGL)=1123.983 | | E(DIHE)=2288.720 E(IMPR)=373.668 E(VDW )=909.285 E(ELEC)=-19304.738 | | E(HARM)=0.000 E(CDIH)=20.124 E(NCS )=0.000 E(NOE )=28.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10236.612 E(kin)=3340.621 temperature=225.451 | | Etotal =-13577.232 grad(E)=24.150 E(BOND)=1318.616 E(ANGL)=995.648 | | E(DIHE)=2287.486 E(IMPR)=283.705 E(VDW )=938.173 E(ELEC)=-19452.881 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=37.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10084.384 E(kin)=3385.283 temperature=228.465 | | Etotal =-13469.667 grad(E)=24.475 E(BOND)=1371.322 E(ANGL)=1018.255 | | E(DIHE)=2296.543 E(IMPR)=288.027 E(VDW )=905.319 E(ELEC)=-19396.963 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=33.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.827 E(kin)=36.792 temperature=2.483 | | Etotal =96.186 grad(E)=0.266 E(BOND)=34.650 E(ANGL)=34.544 | | E(DIHE)=5.825 E(IMPR)=19.345 E(VDW )=29.516 E(ELEC)=70.653 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10303.389 E(kin)=3283.687 temperature=221.609 | | Etotal =-13587.075 grad(E)=24.319 E(BOND)=1369.106 E(ANGL)=976.853 | | E(DIHE)=2282.139 E(IMPR)=281.624 E(VDW )=974.145 E(ELEC)=-19515.970 | | E(HARM)=0.000 E(CDIH)=12.380 E(NCS )=0.000 E(NOE )=32.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10310.716 E(kin)=3340.984 temperature=225.476 | | Etotal =-13651.700 grad(E)=24.038 E(BOND)=1352.296 E(ANGL)=981.379 | | E(DIHE)=2281.599 E(IMPR)=283.374 E(VDW )=978.319 E(ELEC)=-19574.277 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=31.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.016 E(kin)=34.435 temperature=2.324 | | Etotal =49.627 grad(E)=0.200 E(BOND)=28.656 E(ANGL)=11.463 | | E(DIHE)=4.267 E(IMPR)=9.748 E(VDW )=12.326 E(ELEC)=52.093 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=3.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10197.550 E(kin)=3363.133 temperature=226.971 | | Etotal =-13560.683 grad(E)=24.257 E(BOND)=1361.809 E(ANGL)=999.817 | | E(DIHE)=2289.071 E(IMPR)=285.701 E(VDW )=941.819 E(ELEC)=-19485.620 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=32.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.057 E(kin)=41.956 temperature=2.831 | | Etotal =118.917 grad(E)=0.321 E(BOND)=33.187 E(ANGL)=31.659 | | E(DIHE)=9.050 E(IMPR)=15.493 E(VDW )=42.940 E(ELEC)=108.226 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10396.635 E(kin)=3363.657 temperature=227.006 | | Etotal =-13760.292 grad(E)=24.064 E(BOND)=1282.873 E(ANGL)=997.302 | | E(DIHE)=2280.378 E(IMPR)=268.598 E(VDW )=1014.379 E(ELEC)=-19642.630 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=30.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10355.357 E(kin)=3347.887 temperature=225.942 | | Etotal =-13703.244 grad(E)=23.953 E(BOND)=1345.876 E(ANGL)=987.218 | | E(DIHE)=2285.362 E(IMPR)=280.032 E(VDW )=1021.974 E(ELEC)=-19663.134 | | E(HARM)=0.000 E(CDIH)=10.999 E(NCS )=0.000 E(NOE )=28.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.343 E(kin)=26.218 temperature=1.769 | | Etotal =47.240 grad(E)=0.246 E(BOND)=30.953 E(ANGL)=18.688 | | E(DIHE)=4.725 E(IMPR)=9.400 E(VDW )=26.248 E(ELEC)=53.139 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10250.152 E(kin)=3358.051 temperature=226.628 | | Etotal =-13608.203 grad(E)=24.156 E(BOND)=1356.498 E(ANGL)=995.617 | | E(DIHE)=2287.835 E(IMPR)=283.811 E(VDW )=968.537 E(ELEC)=-19544.791 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=31.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.666 E(kin)=38.135 temperature=2.574 | | Etotal =121.193 grad(E)=0.331 E(BOND)=33.317 E(ANGL)=28.634 | | E(DIHE)=8.068 E(IMPR)=14.022 E(VDW )=53.727 E(ELEC)=125.508 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=4.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10442.932 E(kin)=3320.734 temperature=224.109 | | Etotal =-13763.667 grad(E)=23.719 E(BOND)=1302.749 E(ANGL)=1008.040 | | E(DIHE)=2268.683 E(IMPR)=252.437 E(VDW )=1022.033 E(ELEC)=-19656.536 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=29.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10420.310 E(kin)=3338.277 temperature=225.293 | | Etotal =-13758.587 grad(E)=23.813 E(BOND)=1347.278 E(ANGL)=989.178 | | E(DIHE)=2274.697 E(IMPR)=269.301 E(VDW )=1029.931 E(ELEC)=-19710.475 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=32.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.517 E(kin)=22.921 temperature=1.547 | | Etotal =26.667 grad(E)=0.230 E(BOND)=29.002 E(ANGL)=17.354 | | E(DIHE)=3.653 E(IMPR)=9.277 E(VDW )=22.475 E(ELEC)=27.916 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=3.082 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10292.692 E(kin)=3353.108 temperature=226.294 | | Etotal =-13645.799 grad(E)=24.070 E(BOND)=1354.193 E(ANGL)=994.007 | | E(DIHE)=2284.550 E(IMPR)=280.184 E(VDW )=983.886 E(ELEC)=-19586.212 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=31.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.037 E(kin)=35.991 temperature=2.429 | | Etotal =124.233 grad(E)=0.342 E(BOND)=32.538 E(ANGL)=26.419 | | E(DIHE)=9.193 E(IMPR)=14.438 E(VDW )=54.754 E(ELEC)=130.981 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=4.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.01143 0.01414 0.00394 ang. mom. [amu A/ps] : 84970.72277 98485.71353 91936.70981 kin. ener. [Kcal/mol] : 0.10281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-10810.036 E(kin)=2918.938 temperature=196.993 | | Etotal =-13728.974 grad(E)=23.899 E(BOND)=1282.521 E(ANGL)=1047.504 | | E(DIHE)=2268.683 E(IMPR)=267.894 E(VDW )=1022.033 E(ELEC)=-19656.536 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=29.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11173.415 E(kin)=2970.841 temperature=200.496 | | Etotal =-14144.256 grad(E)=22.859 E(BOND)=1263.080 E(ANGL)=905.870 | | E(DIHE)=2286.017 E(IMPR)=271.364 E(VDW )=1055.000 E(ELEC)=-19968.656 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=33.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11012.818 E(kin)=3008.792 temperature=203.057 | | Etotal =-14021.610 grad(E)=23.135 E(BOND)=1298.201 E(ANGL)=927.892 | | E(DIHE)=2281.060 E(IMPR)=261.355 E(VDW )=1049.716 E(ELEC)=-19878.249 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=30.084 | | 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)=112.580 E(kin)=24.094 temperature=1.626 | | Etotal =102.909 grad(E)=0.252 E(BOND)=33.675 E(ANGL)=34.212 | | E(DIHE)=4.420 E(IMPR)=7.627 E(VDW )=21.401 E(ELEC)=83.007 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=1.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11253.413 E(kin)=2951.027 temperature=199.158 | | Etotal =-14204.440 grad(E)=22.755 E(BOND)=1292.104 E(ANGL)=910.250 | | E(DIHE)=2288.859 E(IMPR)=242.946 E(VDW )=1116.230 E(ELEC)=-20098.781 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=35.093 | | 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)=-11214.220 E(kin)=2972.470 temperature=200.606 | | Etotal =-14186.690 grad(E)=22.804 E(BOND)=1281.298 E(ANGL)=893.212 | | E(DIHE)=2290.870 E(IMPR)=257.528 E(VDW )=1093.011 E(ELEC)=-20042.922 | | E(HARM)=0.000 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=29.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.054 E(kin)=16.792 temperature=1.133 | | Etotal =33.112 grad(E)=0.133 E(BOND)=26.027 E(ANGL)=15.167 | | E(DIHE)=4.057 E(IMPR)=7.858 E(VDW )=29.106 E(ELEC)=63.298 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11113.519 E(kin)=2990.631 temperature=201.831 | | Etotal =-14104.150 grad(E)=22.970 E(BOND)=1289.750 E(ANGL)=910.552 | | E(DIHE)=2285.965 E(IMPR)=259.442 E(VDW )=1071.363 E(ELEC)=-19960.586 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=29.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.113 E(kin)=27.587 temperature=1.862 | | Etotal =112.500 grad(E)=0.260 E(BOND)=31.259 E(ANGL)=31.638 | | E(DIHE)=6.485 E(IMPR)=7.976 E(VDW )=33.484 E(ELEC)=110.579 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11301.155 E(kin)=2985.077 temperature=201.456 | | Etotal =-14286.231 grad(E)=22.597 E(BOND)=1272.290 E(ANGL)=861.384 | | E(DIHE)=2281.983 E(IMPR)=240.052 E(VDW )=1051.997 E(ELEC)=-20035.511 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=29.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11264.866 E(kin)=2970.278 temperature=200.458 | | Etotal =-14235.145 grad(E)=22.695 E(BOND)=1276.449 E(ANGL)=887.967 | | E(DIHE)=2280.009 E(IMPR)=246.971 E(VDW )=1098.323 E(ELEC)=-20068.352 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=31.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.804 E(kin)=16.798 temperature=1.134 | | Etotal =26.290 grad(E)=0.173 E(BOND)=23.788 E(ANGL)=13.812 | | E(DIHE)=4.786 E(IMPR)=8.442 E(VDW )=24.761 E(ELEC)=32.808 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=1.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11163.968 E(kin)=2983.847 temperature=201.373 | | Etotal =-14147.815 grad(E)=22.878 E(BOND)=1285.316 E(ANGL)=903.024 | | E(DIHE)=2283.980 E(IMPR)=255.285 E(VDW )=1080.350 E(ELEC)=-19996.508 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=30.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.338 E(kin)=26.334 temperature=1.777 | | Etotal =111.719 grad(E)=0.268 E(BOND)=29.654 E(ANGL)=29.056 | | E(DIHE)=6.600 E(IMPR)=10.036 E(VDW )=33.367 E(ELEC)=105.315 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=2.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11331.759 E(kin)=3007.976 temperature=203.002 | | Etotal =-14339.735 grad(E)=22.171 E(BOND)=1258.342 E(ANGL)=858.471 | | E(DIHE)=2301.563 E(IMPR)=247.443 E(VDW )=1083.305 E(ELEC)=-20129.644 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=27.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11332.812 E(kin)=2967.025 temperature=200.238 | | Etotal =-14299.837 grad(E)=22.551 E(BOND)=1265.940 E(ANGL)=878.328 | | E(DIHE)=2286.046 E(IMPR)=243.645 E(VDW )=1048.315 E(ELEC)=-20065.222 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.577 E(kin)=22.231 temperature=1.500 | | Etotal =20.952 grad(E)=0.182 E(BOND)=27.170 E(ANGL)=18.967 | | E(DIHE)=6.922 E(IMPR)=13.371 E(VDW )=26.545 E(ELEC)=45.004 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11206.179 E(kin)=2979.642 temperature=201.090 | | Etotal =-14185.821 grad(E)=22.796 E(BOND)=1280.472 E(ANGL)=896.850 | | E(DIHE)=2284.496 E(IMPR)=252.375 E(VDW )=1072.341 E(ELEC)=-20013.687 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=30.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.140 E(kin)=26.396 temperature=1.781 | | Etotal =117.490 grad(E)=0.287 E(BOND)=30.240 E(ANGL)=28.939 | | E(DIHE)=6.741 E(IMPR)=12.068 E(VDW )=34.693 E(ELEC)=98.540 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=2.746 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.00339 0.00439 0.00283 ang. mom. [amu A/ps] : 18239.72726 221384.59505-104894.89366 kin. ener. [Kcal/mol] : 0.01149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-11760.051 E(kin)=2560.696 temperature=172.816 | | Etotal =-14320.746 grad(E)=22.219 E(BOND)=1237.978 E(ANGL)=890.260 | | E(DIHE)=2301.563 E(IMPR)=255.007 E(VDW )=1083.305 E(ELEC)=-20129.644 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=27.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12082.616 E(kin)=2596.810 temperature=175.253 | | Etotal =-14679.425 grad(E)=21.256 E(BOND)=1179.762 E(ANGL)=811.309 | | E(DIHE)=2279.673 E(IMPR)=247.078 E(VDW )=1150.305 E(ELEC)=-20384.631 | | E(HARM)=0.000 E(CDIH)=11.184 E(NCS )=0.000 E(NOE )=25.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11944.234 E(kin)=2633.120 temperature=177.704 | | Etotal =-14577.354 grad(E)=21.473 E(BOND)=1209.073 E(ANGL)=826.925 | | E(DIHE)=2288.092 E(IMPR)=237.625 E(VDW )=1098.832 E(ELEC)=-20279.668 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=29.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.847 E(kin)=22.792 temperature=1.538 | | Etotal =95.218 grad(E)=0.238 E(BOND)=23.748 E(ANGL)=23.299 | | E(DIHE)=7.076 E(IMPR)=12.019 E(VDW )=35.631 E(ELEC)=82.125 | | E(HARM)=0.000 E(CDIH)=1.927 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 | ------------------------------------------------------------------------------- NBONDS: found 635458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12130.226 E(kin)=2581.135 temperature=174.195 | | Etotal =-14711.362 grad(E)=21.155 E(BOND)=1218.246 E(ANGL)=805.995 | | E(DIHE)=2288.465 E(IMPR)=247.437 E(VDW )=1212.610 E(ELEC)=-20521.233 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=31.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12114.662 E(kin)=2598.539 temperature=175.370 | | Etotal =-14713.201 grad(E)=21.148 E(BOND)=1192.615 E(ANGL)=806.657 | | E(DIHE)=2286.926 E(IMPR)=236.720 E(VDW )=1225.354 E(ELEC)=-20500.128 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=29.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.514 E(kin)=20.818 temperature=1.405 | | Etotal =22.789 grad(E)=0.146 E(BOND)=16.433 E(ANGL)=16.881 | | E(DIHE)=3.869 E(IMPR)=7.516 E(VDW )=40.220 E(ELEC)=50.338 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12029.448 E(kin)=2615.830 temperature=176.537 | | Etotal =-14645.277 grad(E)=21.310 E(BOND)=1200.844 E(ANGL)=816.791 | | E(DIHE)=2287.509 E(IMPR)=237.173 E(VDW )=1162.093 E(ELEC)=-20389.898 | | E(HARM)=0.000 E(CDIH)=10.690 E(NCS )=0.000 E(NOE )=29.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.553 E(kin)=27.846 temperature=1.879 | | Etotal =96.987 grad(E)=0.256 E(BOND)=22.016 E(ANGL)=22.729 | | E(DIHE)=5.732 E(IMPR)=10.034 E(VDW )=73.794 E(ELEC)=129.576 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12183.860 E(kin)=2585.569 temperature=174.494 | | Etotal =-14769.429 grad(E)=21.120 E(BOND)=1211.341 E(ANGL)=792.442 | | E(DIHE)=2296.702 E(IMPR)=235.432 E(VDW )=1234.909 E(ELEC)=-20579.195 | | E(HARM)=0.000 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=31.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12169.961 E(kin)=2599.755 temperature=175.452 | | Etotal =-14769.715 grad(E)=21.067 E(BOND)=1186.854 E(ANGL)=801.316 | | E(DIHE)=2295.281 E(IMPR)=235.469 E(VDW )=1220.269 E(ELEC)=-20550.621 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=29.562 | | 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)=17.287 E(kin)=19.995 temperature=1.349 | | Etotal =21.384 grad(E)=0.195 E(BOND)=18.625 E(ANGL)=15.198 | | E(DIHE)=2.689 E(IMPR)=8.151 E(VDW )=9.524 E(ELEC)=24.007 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=1.778 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12076.285 E(kin)=2610.471 temperature=176.175 | | Etotal =-14686.757 grad(E)=21.229 E(BOND)=1196.180 E(ANGL)=811.633 | | E(DIHE)=2290.100 E(IMPR)=236.605 E(VDW )=1181.485 E(ELEC)=-20443.473 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=29.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.382 E(kin)=26.601 temperature=1.795 | | Etotal =99.320 grad(E)=0.264 E(BOND)=21.961 E(ANGL)=21.786 | | E(DIHE)=6.143 E(IMPR)=9.482 E(VDW )=66.428 E(ELEC)=130.865 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=2.259 | | 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 638123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12229.323 E(kin)=2612.578 temperature=176.317 | | Etotal =-14841.901 grad(E)=20.771 E(BOND)=1195.605 E(ANGL)=802.728 | | E(DIHE)=2292.265 E(IMPR)=224.011 E(VDW )=1106.048 E(ELEC)=-20508.856 | | E(HARM)=0.000 E(CDIH)=12.892 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)=-12188.139 E(kin)=2598.915 temperature=175.395 | | Etotal =-14787.054 grad(E)=21.040 E(BOND)=1186.885 E(ANGL)=805.331 | | E(DIHE)=2296.852 E(IMPR)=234.635 E(VDW )=1185.836 E(ELEC)=-20538.588 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=32.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.622 E(kin)=16.215 temperature=1.094 | | Etotal =26.240 grad(E)=0.152 E(BOND)=17.498 E(ANGL)=16.058 | | E(DIHE)=5.559 E(IMPR)=7.040 E(VDW )=47.796 E(ELEC)=37.000 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12104.249 E(kin)=2607.582 temperature=175.980 | | Etotal =-14711.831 grad(E)=21.182 E(BOND)=1193.857 E(ANGL)=810.057 | | E(DIHE)=2291.788 E(IMPR)=236.112 E(VDW )=1182.573 E(ELEC)=-20467.251 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=30.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.541 E(kin)=24.930 temperature=1.682 | | Etotal =97.245 grad(E)=0.254 E(BOND)=21.318 E(ANGL)=20.685 | | E(DIHE)=6.677 E(IMPR)=8.975 E(VDW )=62.323 E(ELEC)=121.995 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=2.655 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.02785 0.00056 0.00239 ang. mom. [amu A/ps] : 108881.17974-108198.87589 62654.85160 kin. ener. [Kcal/mol] : 0.23218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-12539.627 E(kin)=2271.910 temperature=153.326 | | Etotal =-14811.536 grad(E)=20.927 E(BOND)=1186.562 E(ANGL)=835.642 | | E(DIHE)=2292.265 E(IMPR)=230.504 E(VDW )=1106.048 E(ELEC)=-20508.856 | | E(HARM)=0.000 E(CDIH)=12.892 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 | ------------------------------------------------------------------------------- NBONDS: found 639365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12939.292 E(kin)=2229.670 temperature=150.476 | | Etotal =-15168.962 grad(E)=19.682 E(BOND)=1123.667 E(ANGL)=732.516 | | E(DIHE)=2287.713 E(IMPR)=206.424 E(VDW )=1217.004 E(ELEC)=-20788.946 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=42.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12785.901 E(kin)=2270.321 temperature=153.219 | | Etotal =-15056.223 grad(E)=19.922 E(BOND)=1126.692 E(ANGL)=747.865 | | E(DIHE)=2292.931 E(IMPR)=212.903 E(VDW )=1164.517 E(ELEC)=-20646.233 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=35.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.662 E(kin)=25.193 temperature=1.700 | | Etotal =102.003 grad(E)=0.304 E(BOND)=19.743 E(ANGL)=24.442 | | E(DIHE)=3.695 E(IMPR)=6.805 E(VDW )=24.512 E(ELEC)=81.525 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=3.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13004.534 E(kin)=2195.812 temperature=148.191 | | Etotal =-15200.346 grad(E)=19.582 E(BOND)=1110.759 E(ANGL)=723.241 | | E(DIHE)=2292.742 E(IMPR)=211.246 E(VDW )=1265.286 E(ELEC)=-20839.486 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=27.176 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12983.939 E(kin)=2229.880 temperature=150.490 | | Etotal =-15213.818 grad(E)=19.480 E(BOND)=1099.499 E(ANGL)=718.503 | | E(DIHE)=2292.863 E(IMPR)=204.808 E(VDW )=1240.646 E(ELEC)=-20810.698 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=28.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.001 E(kin)=14.693 temperature=0.992 | | Etotal =18.771 grad(E)=0.168 E(BOND)=12.233 E(ANGL)=11.588 | | E(DIHE)=3.526 E(IMPR)=5.357 E(VDW )=25.180 E(ELEC)=40.519 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12884.920 E(kin)=2250.101 temperature=151.854 | | Etotal =-15135.021 grad(E)=19.701 E(BOND)=1113.096 E(ANGL)=733.184 | | E(DIHE)=2292.897 E(IMPR)=208.856 E(VDW )=1202.581 E(ELEC)=-20728.466 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=32.253 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.938 E(kin)=28.882 temperature=1.949 | | Etotal =107.646 grad(E)=0.330 E(BOND)=21.321 E(ANGL)=24.112 | | E(DIHE)=3.611 E(IMPR)=7.341 E(VDW )=45.457 E(ELEC)=104.433 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12999.304 E(kin)=2215.269 temperature=149.504 | | Etotal =-15214.573 grad(E)=19.393 E(BOND)=1095.496 E(ANGL)=703.649 | | E(DIHE)=2289.214 E(IMPR)=211.726 E(VDW )=1278.461 E(ELEC)=-20836.644 | | E(HARM)=0.000 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=31.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13008.015 E(kin)=2222.041 temperature=149.961 | | Etotal =-15230.056 grad(E)=19.424 E(BOND)=1102.944 E(ANGL)=714.184 | | E(DIHE)=2289.853 E(IMPR)=205.771 E(VDW )=1285.249 E(ELEC)=-20869.063 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=30.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.133 E(kin)=12.787 temperature=0.863 | | Etotal =14.009 grad(E)=0.146 E(BOND)=15.683 E(ANGL)=9.619 | | E(DIHE)=3.963 E(IMPR)=7.519 E(VDW )=10.729 E(ELEC)=21.775 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12925.952 E(kin)=2240.747 temperature=151.223 | | Etotal =-15166.699 grad(E)=19.609 E(BOND)=1109.712 E(ANGL)=726.851 | | E(DIHE)=2291.882 E(IMPR)=207.827 E(VDW )=1230.137 E(ELEC)=-20775.332 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=31.698 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.694 E(kin)=28.028 temperature=1.892 | | Etotal =98.983 grad(E)=0.312 E(BOND)=20.197 E(ANGL)=22.331 | | E(DIHE)=3.999 E(IMPR)=7.542 E(VDW )=54.172 E(ELEC)=108.727 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13028.797 E(kin)=2245.317 temperature=151.532 | | Etotal =-15274.114 grad(E)=19.184 E(BOND)=1097.151 E(ANGL)=707.122 | | E(DIHE)=2281.275 E(IMPR)=210.728 E(VDW )=1179.032 E(ELEC)=-20787.842 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=26.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13009.611 E(kin)=2227.244 temperature=150.312 | | Etotal =-15236.855 grad(E)=19.403 E(BOND)=1104.978 E(ANGL)=725.472 | | E(DIHE)=2289.598 E(IMPR)=203.429 E(VDW )=1214.973 E(ELEC)=-20818.146 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=31.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.564 E(kin)=15.457 temperature=1.043 | | Etotal =20.363 grad(E)=0.135 E(BOND)=19.216 E(ANGL)=11.480 | | E(DIHE)=7.665 E(IMPR)=10.405 E(VDW )=21.937 E(ELEC)=22.513 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12946.867 E(kin)=2237.372 temperature=150.995 | | Etotal =-15184.238 grad(E)=19.557 E(BOND)=1108.528 E(ANGL)=726.506 | | E(DIHE)=2291.311 E(IMPR)=206.728 E(VDW )=1226.346 E(ELEC)=-20786.035 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=31.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.649 E(kin)=26.136 temperature=1.764 | | Etotal =91.513 grad(E)=0.292 E(BOND)=20.062 E(ANGL)=20.182 | | E(DIHE)=5.259 E(IMPR)=8.565 E(VDW )=48.625 E(ELEC)=96.626 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.00818 0.00860 -0.00921 ang. mom. [amu A/ps] : 58999.36691 49412.19479 22084.04987 kin. ener. [Kcal/mol] : 0.06707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-13396.322 E(kin)=1844.494 temperature=124.481 | | Etotal =-15240.817 grad(E)=19.364 E(BOND)=1097.151 E(ANGL)=735.247 | | E(DIHE)=2281.275 E(IMPR)=215.900 E(VDW )=1179.032 E(ELEC)=-20787.842 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=26.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13763.099 E(kin)=1890.281 temperature=127.571 | | Etotal =-15653.380 grad(E)=18.087 E(BOND)=1018.203 E(ANGL)=620.915 | | E(DIHE)=2281.746 E(IMPR)=185.300 E(VDW )=1209.619 E(ELEC)=-21012.184 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=31.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13622.880 E(kin)=1897.818 temperature=128.080 | | Etotal =-15520.698 grad(E)=18.395 E(BOND)=1036.892 E(ANGL)=661.325 | | E(DIHE)=2282.952 E(IMPR)=189.564 E(VDW )=1178.218 E(ELEC)=-20911.986 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=31.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.096 E(kin)=24.425 temperature=1.648 | | Etotal =98.348 grad(E)=0.304 E(BOND)=20.688 E(ANGL)=26.635 | | E(DIHE)=2.719 E(IMPR)=6.193 E(VDW )=15.463 E(ELEC)=77.643 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13837.716 E(kin)=1854.969 temperature=125.188 | | Etotal =-15692.685 grad(E)=18.011 E(BOND)=1055.771 E(ANGL)=634.079 | | E(DIHE)=2278.089 E(IMPR)=176.866 E(VDW )=1335.353 E(ELEC)=-21205.176 | | E(HARM)=0.000 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=24.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13805.289 E(kin)=1860.385 temperature=125.553 | | Etotal =-15665.674 grad(E)=17.998 E(BOND)=1020.092 E(ANGL)=630.191 | | E(DIHE)=2276.106 E(IMPR)=183.566 E(VDW )=1296.422 E(ELEC)=-21111.956 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=29.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.341 E(kin)=10.940 temperature=0.738 | | Etotal =17.861 grad(E)=0.098 E(BOND)=18.940 E(ANGL)=10.030 | | E(DIHE)=4.216 E(IMPR)=7.446 E(VDW )=30.843 E(ELEC)=43.295 | | E(HARM)=0.000 E(CDIH)=1.288 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13714.085 E(kin)=1879.101 temperature=126.816 | | Etotal =-15593.186 grad(E)=18.196 E(BOND)=1028.492 E(ANGL)=645.758 | | E(DIHE)=2279.529 E(IMPR)=186.565 E(VDW )=1237.320 E(ELEC)=-21011.971 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=30.458 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.717 E(kin)=26.616 temperature=1.796 | | Etotal =101.244 grad(E)=0.301 E(BOND)=21.539 E(ANGL)=25.443 | | E(DIHE)=4.929 E(IMPR)=7.476 E(VDW )=63.939 E(ELEC)=118.103 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13908.848 E(kin)=1836.055 temperature=123.911 | | Etotal =-15744.903 grad(E)=17.878 E(BOND)=1033.293 E(ANGL)=630.399 | | E(DIHE)=2273.203 E(IMPR)=189.445 E(VDW )=1289.276 E(ELEC)=-21209.004 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=39.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13891.817 E(kin)=1860.451 temperature=125.558 | | Etotal =-15752.268 grad(E)=17.782 E(BOND)=1012.971 E(ANGL)=630.478 | | E(DIHE)=2272.820 E(IMPR)=181.844 E(VDW )=1312.188 E(ELEC)=-21202.244 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=29.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.793 E(kin)=12.972 temperature=0.875 | | Etotal =15.489 grad(E)=0.138 E(BOND)=16.628 E(ANGL)=11.041 | | E(DIHE)=4.087 E(IMPR)=5.135 E(VDW )=26.654 E(ELEC)=25.476 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13773.329 E(kin)=1872.884 temperature=126.397 | | Etotal =-15646.213 grad(E)=18.058 E(BOND)=1023.318 E(ANGL)=640.665 | | E(DIHE)=2277.293 E(IMPR)=184.991 E(VDW )=1262.276 E(ELEC)=-21075.395 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=30.094 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.162 E(kin)=24.611 temperature=1.661 | | Etotal =111.970 grad(E)=0.324 E(BOND)=21.330 E(ANGL)=22.893 | | E(DIHE)=5.636 E(IMPR)=7.142 E(VDW )=64.868 E(ELEC)=132.516 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13877.070 E(kin)=1851.404 temperature=124.947 | | Etotal =-15728.474 grad(E)=17.848 E(BOND)=1053.260 E(ANGL)=622.581 | | E(DIHE)=2278.918 E(IMPR)=185.222 E(VDW )=1293.909 E(ELEC)=-21204.147 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=30.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13898.364 E(kin)=1848.612 temperature=124.759 | | Etotal =-15746.976 grad(E)=17.749 E(BOND)=1012.353 E(ANGL)=628.769 | | E(DIHE)=2272.883 E(IMPR)=188.718 E(VDW )=1277.685 E(ELEC)=-21169.240 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=31.813 | | 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)=8.568 E(kin)=10.858 temperature=0.733 | | Etotal =14.640 grad(E)=0.134 E(BOND)=16.364 E(ANGL)=8.825 | | E(DIHE)=4.779 E(IMPR)=6.010 E(VDW )=6.176 E(ELEC)=21.022 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.044 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13804.588 E(kin)=1866.816 temperature=125.987 | | Etotal =-15671.404 grad(E)=17.981 E(BOND)=1020.577 E(ANGL)=637.691 | | E(DIHE)=2276.190 E(IMPR)=185.923 E(VDW )=1266.128 E(ELEC)=-21098.856 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=30.524 | | E(COUP)=0.000 E(CARB)=0.000 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)=125.906 E(kin)=24.376 temperature=1.645 | | Etotal =106.584 grad(E)=0.318 E(BOND)=20.754 E(ANGL)=20.954 | | E(DIHE)=5.761 E(IMPR)=7.063 E(VDW )=56.657 E(ELEC)=122.197 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=3.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.00129 -0.02095 0.00882 ang. mom. [amu A/ps] : -58525.40544 10574.10273 29124.48482 kin. ener. [Kcal/mol] : 0.15403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-14227.813 E(kin)=1478.637 temperature=99.790 | | Etotal =-15706.450 grad(E)=17.958 E(BOND)=1053.260 E(ANGL)=644.605 | | E(DIHE)=2278.918 E(IMPR)=185.222 E(VDW )=1293.909 E(ELEC)=-21204.147 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=30.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14614.612 E(kin)=1497.904 temperature=101.090 | | Etotal =-16112.516 grad(E)=16.404 E(BOND)=968.325 E(ANGL)=557.024 | | E(DIHE)=2275.135 E(IMPR)=168.224 E(VDW )=1389.890 E(ELEC)=-21513.688 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=36.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14467.976 E(kin)=1529.176 temperature=103.201 | | Etotal =-15997.152 grad(E)=16.692 E(BOND)=951.232 E(ANGL)=579.707 | | E(DIHE)=2275.686 E(IMPR)=178.166 E(VDW )=1312.790 E(ELEC)=-21334.137 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=29.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.570 E(kin)=25.753 temperature=1.738 | | Etotal =104.335 grad(E)=0.355 E(BOND)=20.602 E(ANGL)=21.010 | | E(DIHE)=3.493 E(IMPR)=6.036 E(VDW )=28.187 E(ELEC)=102.366 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14690.357 E(kin)=1481.607 temperature=99.990 | | Etotal =-16171.964 grad(E)=16.248 E(BOND)=959.965 E(ANGL)=544.033 | | E(DIHE)=2268.453 E(IMPR)=172.675 E(VDW )=1407.436 E(ELEC)=-21559.029 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=27.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14649.633 E(kin)=1490.515 temperature=100.592 | | Etotal =-16140.148 grad(E)=16.207 E(BOND)=934.943 E(ANGL)=545.744 | | E(DIHE)=2273.451 E(IMPR)=168.936 E(VDW )=1428.400 E(ELEC)=-21530.056 | | E(HARM)=0.000 E(CDIH)=9.750 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 50 steps ----------------------- | E(kin)+E(total)=19.945 E(kin)=10.751 temperature=0.726 | | Etotal =24.059 grad(E)=0.129 E(BOND)=20.958 E(ANGL)=10.387 | | E(DIHE)=3.322 E(IMPR)=3.773 E(VDW )=19.171 E(ELEC)=40.782 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=3.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14558.804 E(kin)=1509.846 temperature=101.896 | | Etotal =-16068.650 grad(E)=16.450 E(BOND)=943.088 E(ANGL)=562.726 | | E(DIHE)=2274.569 E(IMPR)=173.551 E(VDW )=1370.595 E(ELEC)=-21432.096 | | E(HARM)=0.000 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=29.334 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.335 E(kin)=27.624 temperature=1.864 | | Etotal =104.136 grad(E)=0.361 E(BOND)=22.320 E(ANGL)=23.728 | | E(DIHE)=3.587 E(IMPR)=6.829 E(VDW )=62.629 E(ELEC)=125.168 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14688.174 E(kin)=1485.817 temperature=100.275 | | Etotal =-16173.991 grad(E)=16.029 E(BOND)=923.275 E(ANGL)=537.905 | | E(DIHE)=2264.153 E(IMPR)=163.482 E(VDW )=1353.047 E(ELEC)=-21454.775 | | E(HARM)=0.000 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=28.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14695.647 E(kin)=1481.413 temperature=99.977 | | Etotal =-16177.059 grad(E)=16.058 E(BOND)=929.118 E(ANGL)=542.620 | | E(DIHE)=2266.809 E(IMPR)=167.904 E(VDW )=1385.800 E(ELEC)=-21509.037 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=30.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.218 E(kin)=8.174 temperature=0.552 | | Etotal =8.705 grad(E)=0.100 E(BOND)=16.816 E(ANGL)=8.782 | | E(DIHE)=2.877 E(IMPR)=6.447 E(VDW )=11.897 E(ELEC)=23.274 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14604.418 E(kin)=1500.368 temperature=101.257 | | Etotal =-16104.786 grad(E)=16.319 E(BOND)=938.431 E(ANGL)=556.024 | | E(DIHE)=2271.982 E(IMPR)=171.669 E(VDW )=1375.663 E(ELEC)=-21457.743 | | E(HARM)=0.000 E(CDIH)=9.341 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 150 steps ----------------------- | E(kin)+E(total)=121.686 E(kin)=26.658 temperature=1.799 | | Etotal =99.330 grad(E)=0.352 E(BOND)=21.674 E(ANGL)=22.156 | | E(DIHE)=4.972 E(IMPR)=7.213 E(VDW )=52.091 E(ELEC)=109.274 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14681.132 E(kin)=1472.248 temperature=99.359 | | Etotal =-16153.379 grad(E)=16.309 E(BOND)=936.416 E(ANGL)=561.564 | | E(DIHE)=2272.165 E(IMPR)=177.557 E(VDW )=1376.208 E(ELEC)=-21514.379 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=28.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14685.704 E(kin)=1480.695 temperature=99.929 | | Etotal =-16166.399 grad(E)=16.089 E(BOND)=924.855 E(ANGL)=550.399 | | E(DIHE)=2271.588 E(IMPR)=165.457 E(VDW )=1361.783 E(ELEC)=-21478.382 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=28.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.164 E(kin)=8.879 temperature=0.599 | | Etotal =10.098 grad(E)=0.113 E(BOND)=15.745 E(ANGL)=12.473 | | E(DIHE)=3.684 E(IMPR)=4.511 E(VDW )=14.121 E(ELEC)=28.322 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=1.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14624.740 E(kin)=1495.450 temperature=100.925 | | Etotal =-16120.190 grad(E)=16.262 E(BOND)=935.037 E(ANGL)=554.618 | | E(DIHE)=2271.883 E(IMPR)=170.116 E(VDW )=1372.193 E(ELEC)=-21462.903 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=29.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.149 E(kin)=25.005 temperature=1.688 | | Etotal =90.206 grad(E)=0.326 E(BOND)=21.186 E(ANGL)=20.322 | | E(DIHE)=4.686 E(IMPR)=7.165 E(VDW )=46.055 E(ELEC)=96.104 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=2.730 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.01410 -0.00488 0.00677 ang. mom. [amu A/ps] : -9510.26752 102292.51669-107332.60325 kin. ener. [Kcal/mol] : 0.07977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-15034.538 E(kin)=1118.842 temperature=75.508 | | Etotal =-16153.379 grad(E)=16.309 E(BOND)=936.416 E(ANGL)=561.564 | | E(DIHE)=2272.165 E(IMPR)=177.557 E(VDW )=1376.208 E(ELEC)=-21514.379 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=28.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15441.828 E(kin)=1121.598 temperature=75.694 | | Etotal =-16563.426 grad(E)=14.378 E(BOND)=847.220 E(ANGL)=475.093 | | E(DIHE)=2271.851 E(IMPR)=152.322 E(VDW )=1431.136 E(ELEC)=-21776.076 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=27.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15301.739 E(kin)=1160.691 temperature=78.332 | | Etotal =-16462.430 grad(E)=14.666 E(BOND)=853.476 E(ANGL)=493.653 | | E(DIHE)=2272.928 E(IMPR)=152.289 E(VDW )=1368.317 E(ELEC)=-21638.245 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=27.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.768 E(kin)=31.685 temperature=2.138 | | Etotal =104.260 grad(E)=0.438 E(BOND)=17.807 E(ANGL)=21.800 | | E(DIHE)=2.579 E(IMPR)=7.708 E(VDW )=30.270 E(ELEC)=87.051 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15497.789 E(kin)=1125.408 temperature=75.951 | | Etotal =-16623.197 grad(E)=13.861 E(BOND)=860.345 E(ANGL)=455.237 | | E(DIHE)=2270.259 E(IMPR)=148.697 E(VDW )=1475.684 E(ELEC)=-21865.293 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=26.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15477.085 E(kin)=1118.021 temperature=75.453 | | Etotal =-16595.106 grad(E)=14.141 E(BOND)=844.798 E(ANGL)=468.769 | | E(DIHE)=2270.760 E(IMPR)=153.161 E(VDW )=1466.591 E(ELEC)=-21836.321 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=29.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.313 E(kin)=11.910 temperature=0.804 | | Etotal =15.876 grad(E)=0.259 E(BOND)=11.380 E(ANGL)=8.779 | | E(DIHE)=2.451 E(IMPR)=3.893 E(VDW )=14.652 E(ELEC)=25.335 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.097 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15389.412 E(kin)=1139.356 temperature=76.893 | | Etotal =-16528.768 grad(E)=14.404 E(BOND)=849.137 E(ANGL)=481.211 | | E(DIHE)=2271.844 E(IMPR)=152.725 E(VDW )=1417.454 E(ELEC)=-21737.283 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=28.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.751 E(kin)=32.064 temperature=2.164 | | Etotal =99.809 grad(E)=0.445 E(BOND)=15.560 E(ANGL)=20.760 | | E(DIHE)=2.740 E(IMPR)=6.122 E(VDW )=54.589 E(ELEC)=117.976 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=1.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15496.811 E(kin)=1124.488 temperature=75.889 | | Etotal =-16621.299 grad(E)=13.950 E(BOND)=841.809 E(ANGL)=464.379 | | E(DIHE)=2275.238 E(IMPR)=152.016 E(VDW )=1460.883 E(ELEC)=-21855.886 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=31.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15497.424 E(kin)=1111.135 temperature=74.988 | | Etotal =-16608.559 grad(E)=14.080 E(BOND)=838.142 E(ANGL)=468.004 | | E(DIHE)=2271.709 E(IMPR)=145.761 E(VDW )=1478.117 E(ELEC)=-21849.530 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=29.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.135 E(kin)=8.583 temperature=0.579 | | Etotal =8.840 grad(E)=0.175 E(BOND)=9.678 E(ANGL)=9.342 | | E(DIHE)=2.901 E(IMPR)=3.755 E(VDW )=11.392 E(ELEC)=13.413 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=2.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15425.416 E(kin)=1129.949 temperature=76.258 | | Etotal =-16555.365 grad(E)=14.296 E(BOND)=845.472 E(ANGL)=476.809 | | E(DIHE)=2271.799 E(IMPR)=150.404 E(VDW )=1437.675 E(ELEC)=-21774.699 | | E(HARM)=0.000 E(CDIH)=8.322 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)=115.346 E(kin)=29.781 temperature=2.010 | | Etotal =89.900 grad(E)=0.407 E(BOND)=14.816 E(ANGL)=18.846 | | E(DIHE)=2.795 E(IMPR)=6.361 E(VDW )=53.364 E(ELEC)=110.176 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=2.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15483.436 E(kin)=1101.288 temperature=74.323 | | Etotal =-16584.724 grad(E)=14.055 E(BOND)=850.129 E(ANGL)=478.368 | | E(DIHE)=2273.814 E(IMPR)=150.338 E(VDW )=1448.449 E(ELEC)=-21823.087 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=28.779 | | 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)=-15503.127 E(kin)=1109.126 temperature=74.853 | | Etotal =-16612.253 grad(E)=14.083 E(BOND)=838.932 E(ANGL)=474.341 | | E(DIHE)=2272.764 E(IMPR)=149.642 E(VDW )=1443.825 E(ELEC)=-21828.356 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=28.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.011 E(kin)=10.630 temperature=0.717 | | Etotal =14.191 grad(E)=0.130 E(BOND)=11.802 E(ANGL)=7.379 | | E(DIHE)=3.679 E(IMPR)=3.367 E(VDW )=5.357 E(ELEC)=10.993 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15444.844 E(kin)=1124.743 temperature=75.906 | | Etotal =-16569.587 grad(E)=14.243 E(BOND)=843.837 E(ANGL)=476.192 | | E(DIHE)=2272.040 E(IMPR)=150.213 E(VDW )=1439.213 E(ELEC)=-21788.113 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=28.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.466 E(kin)=27.834 temperature=1.878 | | Etotal =81.968 grad(E)=0.370 E(BOND)=14.404 E(ANGL)=16.767 | | E(DIHE)=3.069 E(IMPR)=5.770 E(VDW )=46.368 E(ELEC)=98.357 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=2.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : 0.00279 0.00100 -0.01865 ang. mom. [amu A/ps] : 14654.60557 -30327.50483 -10655.06371 kin. ener. [Kcal/mol] : 0.10591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-15841.200 E(kin)=743.524 temperature=50.179 | | Etotal =-16584.724 grad(E)=14.055 E(BOND)=850.129 E(ANGL)=478.368 | | E(DIHE)=2273.814 E(IMPR)=150.338 E(VDW )=1448.449 E(ELEC)=-21823.087 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=28.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16260.560 E(kin)=750.678 temperature=50.662 | | Etotal =-17011.238 grad(E)=11.400 E(BOND)=757.517 E(ANGL)=397.723 | | E(DIHE)=2260.428 E(IMPR)=130.081 E(VDW )=1463.069 E(ELEC)=-22057.616 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=29.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16112.343 E(kin)=791.660 temperature=53.427 | | Etotal =-16904.003 grad(E)=11.885 E(BOND)=765.483 E(ANGL)=413.261 | | E(DIHE)=2265.314 E(IMPR)=135.990 E(VDW )=1428.339 E(ELEC)=-21948.810 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=28.752 | | 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 50 steps ----------------------- | E(kin)+E(total)=129.711 E(kin)=31.048 temperature=2.095 | | Etotal =105.336 grad(E)=0.548 E(BOND)=17.012 E(ANGL)=18.348 | | E(DIHE)=5.106 E(IMPR)=4.098 E(VDW )=15.952 E(ELEC)=76.605 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16308.925 E(kin)=748.710 temperature=50.529 | | Etotal =-17057.635 grad(E)=11.030 E(BOND)=751.936 E(ANGL)=378.624 | | E(DIHE)=2257.159 E(IMPR)=124.672 E(VDW )=1553.135 E(ELEC)=-22157.785 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=27.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16287.466 E(kin)=746.599 temperature=50.386 | | Etotal =-17034.065 grad(E)=11.252 E(BOND)=748.030 E(ANGL)=388.830 | | E(DIHE)=2258.664 E(IMPR)=125.850 E(VDW )=1518.647 E(ELEC)=-22111.055 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=28.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.843 E(kin)=8.970 temperature=0.605 | | Etotal =16.544 grad(E)=0.187 E(BOND)=10.632 E(ANGL)=8.761 | | E(DIHE)=3.185 E(IMPR)=2.172 E(VDW )=26.131 E(ELEC)=33.935 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16199.905 E(kin)=769.129 temperature=51.907 | | Etotal =-16969.034 grad(E)=11.568 E(BOND)=756.757 E(ANGL)=401.046 | | E(DIHE)=2261.989 E(IMPR)=130.920 E(VDW )=1473.493 E(ELEC)=-22029.932 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=28.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.238 E(kin)=32.091 temperature=2.166 | | Etotal =99.568 grad(E)=0.517 E(BOND)=16.655 E(ANGL)=18.866 | | E(DIHE)=5.400 E(IMPR)=6.038 E(VDW )=50.075 E(ELEC)=100.453 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=1.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16307.625 E(kin)=756.874 temperature=51.080 | | Etotal =-17064.499 grad(E)=11.165 E(BOND)=733.927 E(ANGL)=380.519 | | E(DIHE)=2265.453 E(IMPR)=125.832 E(VDW )=1512.554 E(ELEC)=-22115.275 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=25.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16314.432 E(kin)=741.094 temperature=50.015 | | Etotal =-17055.525 grad(E)=11.154 E(BOND)=748.986 E(ANGL)=384.046 | | E(DIHE)=2257.402 E(IMPR)=128.112 E(VDW )=1535.995 E(ELEC)=-22146.343 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.317 E(kin)=9.929 temperature=0.670 | | Etotal =9.726 grad(E)=0.141 E(BOND)=7.860 E(ANGL)=4.804 | | E(DIHE)=3.849 E(IMPR)=3.216 E(VDW )=9.708 E(ELEC)=11.858 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=1.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16238.081 E(kin)=759.784 temperature=51.276 | | Etotal =-16997.865 grad(E)=11.430 E(BOND)=754.166 E(ANGL)=395.379 | | E(DIHE)=2260.460 E(IMPR)=129.984 E(VDW )=1494.327 E(ELEC)=-22068.736 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=28.702 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.096 E(kin)=29.901 temperature=2.018 | | Etotal =91.121 grad(E)=0.472 E(BOND)=14.797 E(ANGL)=17.584 | | E(DIHE)=5.390 E(IMPR)=5.432 E(VDW )=50.707 E(ELEC)=98.922 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=1.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16281.962 E(kin)=723.216 temperature=48.808 | | Etotal =-17005.178 grad(E)=11.461 E(BOND)=751.605 E(ANGL)=404.910 | | E(DIHE)=2271.428 E(IMPR)=124.605 E(VDW )=1486.101 E(ELEC)=-22080.832 | | E(HARM)=0.000 E(CDIH)=7.008 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)=-16304.457 E(kin)=737.024 temperature=49.740 | | Etotal =-17041.482 grad(E)=11.183 E(BOND)=744.680 E(ANGL)=388.547 | | E(DIHE)=2269.177 E(IMPR)=125.333 E(VDW )=1500.859 E(ELEC)=-22104.634 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=26.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.782 E(kin)=8.358 temperature=0.564 | | Etotal =16.267 grad(E)=0.118 E(BOND)=7.912 E(ANGL)=5.904 | | E(DIHE)=1.965 E(IMPR)=3.367 E(VDW )=7.997 E(ELEC)=12.442 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16254.675 E(kin)=754.094 temperature=50.892 | | Etotal =-17008.769 grad(E)=11.369 E(BOND)=751.795 E(ANGL)=393.671 | | E(DIHE)=2262.639 E(IMPR)=128.821 E(VDW )=1495.960 E(ELEC)=-22077.711 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=28.136 | | 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 200 steps ----------------------- | E(kin)+E(total)=105.567 E(kin)=28.021 temperature=1.891 | | Etotal =81.549 grad(E)=0.427 E(BOND)=14.026 E(ANGL)=15.791 | | E(DIHE)=6.083 E(IMPR)=5.387 E(VDW )=44.186 E(ELEC)=87.290 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=1.792 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 velocity [A/ps] : -0.00718 0.00526 -0.00152 ang. mom. [amu A/ps] : -23981.67833 39119.62630 -38371.84588 kin. ener. [Kcal/mol] : 0.02422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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)=-16638.055 E(kin)=367.123 temperature=24.776 | | Etotal =-17005.178 grad(E)=11.461 E(BOND)=751.605 E(ANGL)=404.910 | | E(DIHE)=2271.428 E(IMPR)=124.605 E(VDW )=1486.101 E(ELEC)=-22080.832 | | E(HARM)=0.000 E(CDIH)=7.008 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17046.523 E(kin)=386.689 temperature=26.097 | | Etotal =-17433.212 grad(E)=8.061 E(BOND)=661.741 E(ANGL)=305.551 | | E(DIHE)=2263.075 E(IMPR)=105.490 E(VDW )=1540.152 E(ELEC)=-22343.676 | | E(HARM)=0.000 E(CDIH)=7.729 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16897.040 E(kin)=420.353 temperature=28.369 | | Etotal =-17317.393 grad(E)=8.710 E(BOND)=674.996 E(ANGL)=328.307 | | E(DIHE)=2266.928 E(IMPR)=108.360 E(VDW )=1489.337 E(ELEC)=-22219.560 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=26.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.317 E(kin)=27.609 temperature=1.863 | | Etotal =103.406 grad(E)=0.713 E(BOND)=16.576 E(ANGL)=19.660 | | E(DIHE)=3.515 E(IMPR)=4.018 E(VDW )=24.347 E(ELEC)=85.062 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17096.062 E(kin)=367.538 temperature=24.804 | | Etotal =-17463.601 grad(E)=7.789 E(BOND)=666.285 E(ANGL)=303.834 | | E(DIHE)=2259.649 E(IMPR)=106.711 E(VDW )=1611.801 E(ELEC)=-22446.795 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=28.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17078.840 E(kin)=375.959 temperature=25.373 | | Etotal =-17454.799 grad(E)=7.812 E(BOND)=661.366 E(ANGL)=306.012 | | E(DIHE)=2259.566 E(IMPR)=106.139 E(VDW )=1585.759 E(ELEC)=-22408.521 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.934 E(kin)=7.537 temperature=0.509 | | Etotal =13.317 grad(E)=0.215 E(BOND)=7.299 E(ANGL)=4.629 | | E(DIHE)=2.254 E(IMPR)=1.731 E(VDW )=16.474 E(ELEC)=28.694 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16987.940 E(kin)=398.156 temperature=26.871 | | Etotal =-17386.096 grad(E)=8.261 E(BOND)=668.181 E(ANGL)=317.160 | | E(DIHE)=2263.247 E(IMPR)=107.250 E(VDW )=1537.548 E(ELEC)=-22314.040 | | E(HARM)=0.000 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=26.861 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.326 E(kin)=30.037 temperature=2.027 | | Etotal =100.773 grad(E)=0.692 E(BOND)=14.507 E(ANGL)=18.117 | | E(DIHE)=4.719 E(IMPR)=3.287 E(VDW )=52.501 E(ELEC)=113.824 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17097.502 E(kin)=380.685 temperature=25.692 | | Etotal =-17478.187 grad(E)=7.584 E(BOND)=655.784 E(ANGL)=310.820 | | E(DIHE)=2260.290 E(IMPR)=103.300 E(VDW )=1544.935 E(ELEC)=-22390.680 | | E(HARM)=0.000 E(CDIH)=8.700 E(NCS )=0.000 E(NOE )=28.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17098.099 E(kin)=370.901 temperature=25.031 | | Etotal =-17469.000 grad(E)=7.710 E(BOND)=656.541 E(ANGL)=306.053 | | E(DIHE)=2260.402 E(IMPR)=104.159 E(VDW )=1583.713 E(ELEC)=-22414.571 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=27.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.079 E(kin)=5.655 temperature=0.382 | | Etotal =6.015 grad(E)=0.113 E(BOND)=5.845 E(ANGL)=4.656 | | E(DIHE)=1.094 E(IMPR)=2.046 E(VDW )=24.282 E(ELEC)=24.322 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=2.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17024.660 E(kin)=389.071 temperature=26.258 | | Etotal =-17413.731 grad(E)=8.077 E(BOND)=664.301 E(ANGL)=313.458 | | E(DIHE)=2262.299 E(IMPR)=106.220 E(VDW )=1552.936 E(ELEC)=-22347.551 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.223 E(kin)=27.879 temperature=1.881 | | Etotal =91.157 grad(E)=0.625 E(BOND)=13.484 E(ANGL)=15.921 | | E(DIHE)=4.128 E(IMPR)=3.274 E(VDW )=50.077 E(ELEC)=105.263 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.795 | | 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 659104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17070.412 E(kin)=358.439 temperature=24.190 | | Etotal =-17428.851 grad(E)=8.057 E(BOND)=668.437 E(ANGL)=323.250 | | E(DIHE)=2261.866 E(IMPR)=106.965 E(VDW )=1519.214 E(ELEC)=-22342.786 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=27.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17088.768 E(kin)=366.703 temperature=24.748 | | Etotal =-17455.472 grad(E)=7.761 E(BOND)=655.491 E(ANGL)=310.306 | | E(DIHE)=2262.021 E(IMPR)=106.173 E(VDW )=1517.252 E(ELEC)=-22341.848 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=27.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.740 E(kin)=3.873 temperature=0.261 | | Etotal =11.008 grad(E)=0.085 E(BOND)=6.516 E(ANGL)=5.182 | | E(DIHE)=1.329 E(IMPR)=2.088 E(VDW )=10.153 E(ELEC)=19.814 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=0.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17040.687 E(kin)=383.479 temperature=25.880 | | Etotal =-17424.166 grad(E)=7.998 E(BOND)=662.099 E(ANGL)=312.670 | | E(DIHE)=2262.229 E(IMPR)=106.208 E(VDW )=1544.015 E(ELEC)=-22346.125 | | E(HARM)=0.000 E(CDIH)=7.607 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 200 steps ----------------------- | E(kin)+E(total)=104.501 E(kin)=26.086 temperature=1.760 | | Etotal =81.173 grad(E)=0.560 E(BOND)=12.709 E(ANGL)=14.095 | | E(DIHE)=3.638 E(IMPR)=3.022 E(VDW )=46.318 E(ELEC)=91.731 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=1.636 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.42800 19.75607 19.23718 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= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.851 grad(E)=8.057 E(BOND)=668.437 E(ANGL)=323.250 | | E(DIHE)=2261.866 E(IMPR)=106.965 E(VDW )=1519.214 E(ELEC)=-22342.786 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=27.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17436.762 grad(E)=7.767 E(BOND)=664.562 E(ANGL)=320.070 | | E(DIHE)=2261.846 E(IMPR)=106.144 E(VDW )=1519.094 E(ELEC)=-22342.634 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=27.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17494.839 grad(E)=5.428 E(BOND)=634.676 E(ANGL)=296.988 | | E(DIHE)=2261.717 E(IMPR)=101.160 E(VDW )=1518.100 E(ELEC)=-22341.259 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=27.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17540.118 grad(E)=4.821 E(BOND)=602.174 E(ANGL)=280.676 | | E(DIHE)=2261.732 E(IMPR)=103.975 E(VDW )=1516.613 E(ELEC)=-22338.561 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=26.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.559 grad(E)=7.134 E(BOND)=581.212 E(ANGL)=274.903 | | E(DIHE)=2261.418 E(IMPR)=114.924 E(VDW )=1514.436 E(ELEC)=-22336.710 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=26.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.214 grad(E)=4.128 E(BOND)=586.563 E(ANGL)=276.247 | | E(DIHE)=2261.498 E(IMPR)=99.433 E(VDW )=1515.189 E(ELEC)=-22337.397 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=26.849 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17591.544 grad(E)=2.378 E(BOND)=574.594 E(ANGL)=268.562 | | E(DIHE)=2261.550 E(IMPR)=94.137 E(VDW )=1513.554 E(ELEC)=-22337.322 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=26.821 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17597.548 grad(E)=2.771 E(BOND)=571.887 E(ANGL)=265.469 | | E(DIHE)=2261.664 E(IMPR)=94.709 E(VDW )=1512.453 E(ELEC)=-22337.265 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=26.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17607.523 grad(E)=3.520 E(BOND)=568.936 E(ANGL)=260.824 | | E(DIHE)=2262.033 E(IMPR)=96.042 E(VDW )=1510.775 E(ELEC)=-22339.466 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=26.844 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17608.628 grad(E)=2.591 E(BOND)=569.100 E(ANGL)=261.572 | | E(DIHE)=2261.917 E(IMPR)=93.193 E(VDW )=1511.157 E(ELEC)=-22338.938 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=26.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.915 grad(E)=2.176 E(BOND)=566.287 E(ANGL)=257.691 | | E(DIHE)=2262.196 E(IMPR)=91.895 E(VDW )=1509.676 E(ELEC)=-22341.861 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=26.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17621.873 grad(E)=2.820 E(BOND)=566.133 E(ANGL)=256.759 | | E(DIHE)=2262.322 E(IMPR)=93.505 E(VDW )=1509.175 E(ELEC)=-22342.934 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=26.879 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.067 grad(E)=2.871 E(BOND)=565.070 E(ANGL)=253.159 | | E(DIHE)=2262.379 E(IMPR)=92.723 E(VDW )=1506.498 E(ELEC)=-22348.090 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=26.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17635.067 grad(E)=2.860 E(BOND)=565.063 E(ANGL)=253.165 | | E(DIHE)=2262.378 E(IMPR)=92.695 E(VDW )=1506.507 E(ELEC)=-22348.071 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=26.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.409 grad(E)=3.243 E(BOND)=566.100 E(ANGL)=251.124 | | E(DIHE)=2262.256 E(IMPR)=94.108 E(VDW )=1503.932 E(ELEC)=-22354.278 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=26.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17644.716 grad(E)=2.242 E(BOND)=565.208 E(ANGL)=251.281 | | E(DIHE)=2262.268 E(IMPR)=91.281 E(VDW )=1504.568 E(ELEC)=-22352.613 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=26.860 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17654.035 grad(E)=1.673 E(BOND)=564.616 E(ANGL)=249.145 | | E(DIHE)=2262.135 E(IMPR)=89.956 E(VDW )=1503.285 E(ELEC)=-22356.472 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=26.782 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.584 grad(E)=2.508 E(BOND)=566.365 E(ANGL)=247.710 | | E(DIHE)=2262.043 E(IMPR)=91.733 E(VDW )=1501.796 E(ELEC)=-22361.617 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=26.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17671.720 grad(E)=3.052 E(BOND)=567.910 E(ANGL)=245.770 | | E(DIHE)=2262.330 E(IMPR)=93.510 E(VDW )=1499.496 E(ELEC)=-22373.765 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=26.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17671.757 grad(E)=2.895 E(BOND)=567.697 E(ANGL)=245.751 | | E(DIHE)=2262.313 E(IMPR)=93.006 E(VDW )=1499.589 E(ELEC)=-22373.155 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=26.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17681.937 grad(E)=2.905 E(BOND)=570.748 E(ANGL)=246.007 | | E(DIHE)=2262.086 E(IMPR)=94.371 E(VDW )=1498.014 E(ELEC)=-22385.858 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=26.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17682.493 grad(E)=2.304 E(BOND)=569.653 E(ANGL)=245.661 | | E(DIHE)=2262.113 E(IMPR)=92.614 E(VDW )=1498.233 E(ELEC)=-22383.509 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=26.410 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17691.725 grad(E)=1.453 E(BOND)=570.686 E(ANGL)=244.207 | | E(DIHE)=2261.661 E(IMPR)=91.271 E(VDW )=1497.739 E(ELEC)=-22389.912 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=26.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17693.084 grad(E)=1.864 E(BOND)=572.518 E(ANGL)=243.977 | | E(DIHE)=2261.422 E(IMPR)=92.303 E(VDW )=1497.594 E(ELEC)=-22393.478 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=26.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17697.255 grad(E)=2.804 E(BOND)=573.309 E(ANGL)=242.297 | | E(DIHE)=2261.123 E(IMPR)=94.289 E(VDW )=1497.553 E(ELEC)=-22398.414 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=26.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17698.039 grad(E)=1.935 E(BOND)=572.742 E(ANGL)=242.561 | | E(DIHE)=2261.195 E(IMPR)=92.364 E(VDW )=1497.529 E(ELEC)=-22397.011 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=26.218 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.876 grad(E)=1.623 E(BOND)=571.910 E(ANGL)=241.198 | | E(DIHE)=2261.171 E(IMPR)=91.443 E(VDW )=1497.719 E(ELEC)=-22399.875 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=26.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17704.066 grad(E)=1.929 E(BOND)=571.966 E(ANGL)=241.046 | | E(DIHE)=2261.170 E(IMPR)=91.901 E(VDW )=1497.786 E(ELEC)=-22400.493 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=26.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.186 grad(E)=1.715 E(BOND)=570.371 E(ANGL)=239.953 | | E(DIHE)=2261.149 E(IMPR)=91.353 E(VDW )=1498.151 E(ELEC)=-22404.647 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=26.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17711.450 grad(E)=2.066 E(BOND)=570.299 E(ANGL)=239.905 | | E(DIHE)=2261.154 E(IMPR)=92.051 E(VDW )=1498.280 E(ELEC)=-22405.613 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=26.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17718.352 grad(E)=1.861 E(BOND)=569.131 E(ANGL)=240.428 | | E(DIHE)=2260.760 E(IMPR)=91.940 E(VDW )=1498.945 E(ELEC)=-22412.079 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=26.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17718.381 grad(E)=1.743 E(BOND)=569.101 E(ANGL)=240.329 | | E(DIHE)=2260.782 E(IMPR)=91.683 E(VDW )=1498.890 E(ELEC)=-22411.685 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=26.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17724.032 grad(E)=1.197 E(BOND)=568.063 E(ANGL)=240.601 | | E(DIHE)=2260.422 E(IMPR)=90.593 E(VDW )=1499.340 E(ELEC)=-22415.742 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=26.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17724.153 grad(E)=1.368 E(BOND)=568.133 E(ANGL)=240.772 | | E(DIHE)=2260.370 E(IMPR)=90.835 E(VDW )=1499.440 E(ELEC)=-22416.429 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=26.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17728.412 grad(E)=1.330 E(BOND)=566.623 E(ANGL)=240.210 | | E(DIHE)=2260.026 E(IMPR)=90.566 E(VDW )=1499.873 E(ELEC)=-22418.537 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=26.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17728.583 grad(E)=1.621 E(BOND)=566.466 E(ANGL)=240.232 | | E(DIHE)=2259.947 E(IMPR)=90.966 E(VDW )=1500.000 E(ELEC)=-22419.050 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=26.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17732.069 grad(E)=2.066 E(BOND)=565.732 E(ANGL)=239.687 | | E(DIHE)=2259.635 E(IMPR)=92.122 E(VDW )=1500.688 E(ELEC)=-22422.872 | | E(HARM)=0.000 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=26.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17732.235 grad(E)=1.679 E(BOND)=565.745 E(ANGL)=239.698 | | E(DIHE)=2259.685 E(IMPR)=91.367 E(VDW )=1500.551 E(ELEC)=-22422.202 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=26.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17737.510 grad(E)=1.207 E(BOND)=565.496 E(ANGL)=239.265 | | E(DIHE)=2259.567 E(IMPR)=90.746 E(VDW )=1501.332 E(ELEC)=-22426.858 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=26.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17738.810 grad(E)=1.708 E(BOND)=566.152 E(ANGL)=239.554 | | E(DIHE)=2259.492 E(IMPR)=91.502 E(VDW )=1502.074 E(ELEC)=-22430.568 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=26.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17739.795 grad(E)=3.331 E(BOND)=568.802 E(ANGL)=240.968 | | E(DIHE)=2259.075 E(IMPR)=95.468 E(VDW )=1503.805 E(ELEC)=-22441.034 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=26.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17742.363 grad(E)=1.620 E(BOND)=567.127 E(ANGL)=240.034 | | E(DIHE)=2259.252 E(IMPR)=91.473 E(VDW )=1502.938 E(ELEC)=-22436.236 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=26.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17746.815 grad(E)=1.064 E(BOND)=567.949 E(ANGL)=240.375 | | E(DIHE)=2258.947 E(IMPR)=90.812 E(VDW )=1503.880 E(ELEC)=-22441.925 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=26.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17747.627 grad(E)=1.405 E(BOND)=569.181 E(ANGL)=240.975 | | E(DIHE)=2258.762 E(IMPR)=91.251 E(VDW )=1504.563 E(ELEC)=-22445.593 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=26.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17751.320 grad(E)=1.573 E(BOND)=569.769 E(ANGL)=240.092 | | E(DIHE)=2258.838 E(IMPR)=91.313 E(VDW )=1506.275 E(ELEC)=-22450.863 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=26.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17751.337 grad(E)=1.472 E(BOND)=569.680 E(ANGL)=240.118 | | E(DIHE)=2258.832 E(IMPR)=91.153 E(VDW )=1506.161 E(ELEC)=-22450.534 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=26.673 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.133 grad(E)=1.335 E(BOND)=569.801 E(ANGL)=238.821 | | E(DIHE)=2259.104 E(IMPR)=90.482 E(VDW )=1507.994 E(ELEC)=-22454.582 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=26.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17755.135 grad(E)=1.367 E(BOND)=569.826 E(ANGL)=238.805 | | E(DIHE)=2259.110 E(IMPR)=90.512 E(VDW )=1508.040 E(ELEC)=-22454.678 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=26.745 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17758.350 grad(E)=1.334 E(BOND)=570.736 E(ANGL)=238.257 | | E(DIHE)=2259.393 E(IMPR)=89.669 E(VDW )=1509.550 E(ELEC)=-22459.272 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=26.751 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17758.351 grad(E)=1.311 E(BOND)=570.710 E(ANGL)=238.259 | | E(DIHE)=2259.388 E(IMPR)=89.648 E(VDW )=1509.523 E(ELEC)=-22459.194 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=26.751 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.278 grad(E)=1.389 E(BOND)=571.701 E(ANGL)=238.474 | | E(DIHE)=2259.197 E(IMPR)=89.390 E(VDW )=1510.970 E(ELEC)=-22464.390 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=26.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.278 grad(E)=1.373 E(BOND)=571.682 E(ANGL)=238.467 | | E(DIHE)=2259.199 E(IMPR)=89.372 E(VDW )=1510.952 E(ELEC)=-22464.329 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=26.724 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.493 grad(E)=1.177 E(BOND)=571.987 E(ANGL)=238.754 | | E(DIHE)=2259.073 E(IMPR)=88.933 E(VDW )=1512.661 E(ELEC)=-22469.265 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=26.703 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17764.525 grad(E)=1.297 E(BOND)=572.087 E(ANGL)=238.833 | | E(DIHE)=2259.061 E(IMPR)=89.077 E(VDW )=1512.858 E(ELEC)=-22469.805 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=26.702 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.524 grad(E)=1.376 E(BOND)=570.761 E(ANGL)=238.423 | | E(DIHE)=2259.477 E(IMPR)=88.810 E(VDW )=1514.918 E(ELEC)=-22473.150 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=26.702 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17767.528 grad(E)=1.424 E(BOND)=570.738 E(ANGL)=238.424 | | E(DIHE)=2259.492 E(IMPR)=88.858 E(VDW )=1514.993 E(ELEC)=-22473.266 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=26.703 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17769.661 grad(E)=1.356 E(BOND)=569.459 E(ANGL)=237.996 | | E(DIHE)=2259.800 E(IMPR)=88.661 E(VDW )=1517.259 E(ELEC)=-22475.994 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=26.709 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17769.856 grad(E)=1.001 E(BOND)=569.616 E(ANGL)=238.012 | | E(DIHE)=2259.728 E(IMPR)=88.266 E(VDW )=1516.735 E(ELEC)=-22475.384 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=26.706 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.687 grad(E)=0.697 E(BOND)=568.974 E(ANGL)=237.597 | | E(DIHE)=2259.493 E(IMPR)=88.140 E(VDW )=1517.629 E(ELEC)=-22476.715 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=26.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.667 grad(E)=0.901 E(BOND)=568.680 E(ANGL)=237.386 | | E(DIHE)=2259.167 E(IMPR)=88.511 E(VDW )=1518.965 E(ELEC)=-22478.628 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=26.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-17774.591 grad(E)=1.343 E(BOND)=568.892 E(ANGL)=237.469 | | E(DIHE)=2258.818 E(IMPR)=89.165 E(VDW )=1521.110 E(ELEC)=-22483.328 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=26.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17774.638 grad(E)=1.156 E(BOND)=568.794 E(ANGL)=237.413 | | E(DIHE)=2258.862 E(IMPR)=88.896 E(VDW )=1520.815 E(ELEC)=-22482.696 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=26.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17776.682 grad(E)=1.025 E(BOND)=569.332 E(ANGL)=237.638 | | E(DIHE)=2258.761 E(IMPR)=88.597 E(VDW )=1522.822 E(ELEC)=-22487.153 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=26.683 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17776.685 grad(E)=1.064 E(BOND)=569.369 E(ANGL)=237.658 | | E(DIHE)=2258.757 E(IMPR)=88.632 E(VDW )=1522.901 E(ELEC)=-22487.324 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=26.684 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17778.885 grad(E)=0.934 E(BOND)=569.401 E(ANGL)=237.234 | | E(DIHE)=2258.689 E(IMPR)=88.611 E(VDW )=1524.643 E(ELEC)=-22490.868 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=26.705 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17779.058 grad(E)=1.217 E(BOND)=569.549 E(ANGL)=237.180 | | E(DIHE)=2258.672 E(IMPR)=88.971 E(VDW )=1525.306 E(ELEC)=-22492.176 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=26.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.714 grad(E)=1.342 E(BOND)=569.895 E(ANGL)=236.793 | | E(DIHE)=2258.595 E(IMPR)=89.304 E(VDW )=1527.896 E(ELEC)=-22496.784 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=26.784 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.880 grad(E)=0.991 E(BOND)=569.716 E(ANGL)=236.816 | | E(DIHE)=2258.611 E(IMPR)=88.862 E(VDW )=1527.282 E(ELEC)=-22495.716 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=26.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.533 grad(E)=0.736 E(BOND)=569.715 E(ANGL)=236.544 | | E(DIHE)=2258.518 E(IMPR)=88.603 E(VDW )=1528.645 E(ELEC)=-22498.150 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=26.828 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17782.792 grad(E)=1.011 E(BOND)=569.903 E(ANGL)=236.493 | | E(DIHE)=2258.475 E(IMPR)=88.824 E(VDW )=1529.458 E(ELEC)=-22499.565 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=26.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17784.147 grad(E)=1.369 E(BOND)=570.384 E(ANGL)=236.501 | | E(DIHE)=2258.246 E(IMPR)=89.274 E(VDW )=1531.912 E(ELEC)=-22504.111 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=26.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17784.273 grad(E)=1.036 E(BOND)=570.202 E(ANGL)=236.456 | | E(DIHE)=2258.296 E(IMPR)=88.872 E(VDW )=1531.350 E(ELEC)=-22503.087 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=26.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.173 grad(E)=0.699 E(BOND)=570.576 E(ANGL)=236.650 | | E(DIHE)=2258.201 E(IMPR)=88.484 E(VDW )=1533.259 E(ELEC)=-22507.010 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17786.339 grad(E)=0.884 E(BOND)=570.884 E(ANGL)=236.828 | | E(DIHE)=2258.173 E(IMPR)=88.619 E(VDW )=1534.032 E(ELEC)=-22508.558 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=27.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17788.173 grad(E)=0.757 E(BOND)=570.994 E(ANGL)=236.691 | | E(DIHE)=2258.215 E(IMPR)=88.045 E(VDW )=1535.887 E(ELEC)=-22511.767 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=27.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17788.264 grad(E)=0.936 E(BOND)=571.140 E(ANGL)=236.724 | | E(DIHE)=2258.233 E(IMPR)=88.095 E(VDW )=1536.415 E(ELEC)=-22512.657 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17789.376 grad(E)=1.414 E(BOND)=570.779 E(ANGL)=236.554 | | E(DIHE)=2258.064 E(IMPR)=88.453 E(VDW )=1538.633 E(ELEC)=-22515.666 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=27.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17789.617 grad(E)=0.954 E(BOND)=570.789 E(ANGL)=236.527 | | E(DIHE)=2258.111 E(IMPR)=87.971 E(VDW )=1537.962 E(ELEC)=-22514.774 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=27.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17791.261 grad(E)=0.675 E(BOND)=570.260 E(ANGL)=236.341 | | E(DIHE)=2257.913 E(IMPR)=87.841 E(VDW )=1539.498 E(ELEC)=-22516.841 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=27.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17791.341 grad(E)=0.819 E(BOND)=570.212 E(ANGL)=236.358 | | E(DIHE)=2257.863 E(IMPR)=87.992 E(VDW )=1539.930 E(ELEC)=-22517.406 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=26.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17792.694 grad(E)=0.904 E(BOND)=569.999 E(ANGL)=236.383 | | E(DIHE)=2257.810 E(IMPR)=88.206 E(VDW )=1541.468 E(ELEC)=-22520.089 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=26.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17792.699 grad(E)=0.962 E(BOND)=570.004 E(ANGL)=236.396 | | E(DIHE)=2257.807 E(IMPR)=88.270 E(VDW )=1541.571 E(ELEC)=-22520.265 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=26.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17793.913 grad(E)=0.883 E(BOND)=570.213 E(ANGL)=236.600 | | E(DIHE)=2257.765 E(IMPR)=88.405 E(VDW )=1543.253 E(ELEC)=-22523.483 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=26.813 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17793.927 grad(E)=0.793 E(BOND)=570.167 E(ANGL)=236.563 | | E(DIHE)=2257.769 E(IMPR)=88.310 E(VDW )=1543.089 E(ELEC)=-22523.176 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=26.823 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.999 grad(E)=0.697 E(BOND)=570.103 E(ANGL)=236.432 | | E(DIHE)=2257.708 E(IMPR)=88.353 E(VDW )=1544.105 E(ELEC)=-22524.984 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=26.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17795.094 grad(E)=0.922 E(BOND)=570.149 E(ANGL)=236.421 | | E(DIHE)=2257.685 E(IMPR)=88.579 E(VDW )=1544.519 E(ELEC)=-22525.707 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=26.727 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17796.377 grad(E)=0.696 E(BOND)=570.049 E(ANGL)=236.192 | | E(DIHE)=2257.670 E(IMPR)=88.250 E(VDW )=1546.048 E(ELEC)=-22527.789 | | E(HARM)=0.000 E(CDIH)=6.563 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17796.390 grad(E)=0.766 E(BOND)=570.069 E(ANGL)=236.185 | | E(DIHE)=2257.669 E(IMPR)=88.287 E(VDW )=1546.219 E(ELEC)=-22528.018 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17797.656 grad(E)=0.572 E(BOND)=569.736 E(ANGL)=235.888 | | E(DIHE)=2257.782 E(IMPR)=87.930 E(VDW )=1547.506 E(ELEC)=-22529.636 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=26.577 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17797.921 grad(E)=0.814 E(BOND)=569.670 E(ANGL)=235.785 | | E(DIHE)=2257.868 E(IMPR)=87.996 E(VDW )=1548.443 E(ELEC)=-22530.786 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=26.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17799.166 grad(E)=0.975 E(BOND)=570.350 E(ANGL)=235.909 | | E(DIHE)=2258.128 E(IMPR)=87.669 E(VDW )=1550.692 E(ELEC)=-22534.925 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=26.436 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17799.211 grad(E)=0.812 E(BOND)=570.187 E(ANGL)=235.855 | | E(DIHE)=2258.085 E(IMPR)=87.582 E(VDW )=1550.331 E(ELEC)=-22534.274 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=26.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17799.947 grad(E)=1.171 E(BOND)=571.359 E(ANGL)=236.172 | | E(DIHE)=2258.197 E(IMPR)=87.914 E(VDW )=1552.123 E(ELEC)=-22538.665 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=26.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17800.110 grad(E)=0.785 E(BOND)=570.945 E(ANGL)=236.035 | | E(DIHE)=2258.162 E(IMPR)=87.550 E(VDW )=1551.581 E(ELEC)=-22537.356 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=26.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17801.234 grad(E)=0.523 E(BOND)=571.623 E(ANGL)=236.205 | | E(DIHE)=2258.113 E(IMPR)=87.371 E(VDW )=1552.815 E(ELEC)=-22540.275 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=26.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17801.377 grad(E)=0.679 E(BOND)=572.105 E(ANGL)=236.366 | | E(DIHE)=2258.091 E(IMPR)=87.470 E(VDW )=1553.453 E(ELEC)=-22541.754 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=26.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17802.373 grad(E)=0.875 E(BOND)=571.825 E(ANGL)=235.998 | | E(DIHE)=2258.036 E(IMPR)=87.756 E(VDW )=1555.039 E(ELEC)=-22543.799 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=26.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17802.375 grad(E)=0.919 E(BOND)=571.822 E(ANGL)=235.986 | | E(DIHE)=2258.034 E(IMPR)=87.798 E(VDW )=1555.120 E(ELEC)=-22543.901 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17803.403 grad(E)=0.689 E(BOND)=571.586 E(ANGL)=235.645 | | E(DIHE)=2257.968 E(IMPR)=87.708 E(VDW )=1556.929 E(ELEC)=-22545.929 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=26.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17803.404 grad(E)=0.710 E(BOND)=571.585 E(ANGL)=235.639 | | E(DIHE)=2257.967 E(IMPR)=87.724 E(VDW )=1556.986 E(ELEC)=-22545.992 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=26.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.331 grad(E)=0.536 E(BOND)=571.583 E(ANGL)=235.510 | | E(DIHE)=2257.875 E(IMPR)=87.661 E(VDW )=1558.097 E(ELEC)=-22547.769 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=26.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.655 grad(E)=0.805 E(BOND)=571.758 E(ANGL)=235.501 | | E(DIHE)=2257.786 E(IMPR)=87.892 E(VDW )=1559.264 E(ELEC)=-22549.601 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=26.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17805.511 grad(E)=0.918 E(BOND)=572.192 E(ANGL)=235.759 | | E(DIHE)=2257.728 E(IMPR)=87.829 E(VDW )=1561.755 E(ELEC)=-22553.527 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=25.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17805.606 grad(E)=0.671 E(BOND)=572.028 E(ANGL)=235.654 | | E(DIHE)=2257.740 E(IMPR)=87.659 E(VDW )=1561.151 E(ELEC)=-22552.588 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=26.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.523 grad(E)=0.478 E(BOND)=571.773 E(ANGL)=235.647 | | E(DIHE)=2257.763 E(IMPR)=87.473 E(VDW )=1562.554 E(ELEC)=-22554.381 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=25.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17806.689 grad(E)=0.655 E(BOND)=571.750 E(ANGL)=235.726 | | E(DIHE)=2257.782 E(IMPR)=87.526 E(VDW )=1563.467 E(ELEC)=-22555.530 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=25.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.414 grad(E)=0.982 E(BOND)=571.003 E(ANGL)=235.310 | | E(DIHE)=2257.743 E(IMPR)=87.818 E(VDW )=1565.716 E(ELEC)=-22557.502 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=25.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17807.486 grad(E)=0.740 E(BOND)=571.129 E(ANGL)=235.374 | | E(DIHE)=2257.750 E(IMPR)=87.598 E(VDW )=1565.193 E(ELEC)=-22557.049 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=25.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.341 grad(E)=0.634 E(BOND)=570.653 E(ANGL)=234.975 | | E(DIHE)=2257.695 E(IMPR)=87.597 E(VDW )=1566.890 E(ELEC)=-22558.703 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=25.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17808.346 grad(E)=0.681 E(BOND)=570.629 E(ANGL)=234.952 | | E(DIHE)=2257.691 E(IMPR)=87.633 E(VDW )=1567.026 E(ELEC)=-22558.834 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=25.974 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.254 grad(E)=0.569 E(BOND)=570.615 E(ANGL)=234.891 | | E(DIHE)=2257.590 E(IMPR)=87.475 E(VDW )=1568.624 E(ELEC)=-22561.127 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=26.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17809.312 grad(E)=0.720 E(BOND)=570.671 E(ANGL)=234.908 | | E(DIHE)=2257.559 E(IMPR)=87.553 E(VDW )=1569.149 E(ELEC)=-22561.871 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=26.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.927 grad(E)=1.035 E(BOND)=571.160 E(ANGL)=235.029 | | E(DIHE)=2257.343 E(IMPR)=87.925 E(VDW )=1571.365 E(ELEC)=-22565.659 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=26.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17810.021 grad(E)=0.735 E(BOND)=570.987 E(ANGL)=234.969 | | E(DIHE)=2257.400 E(IMPR)=87.648 E(VDW )=1570.771 E(ELEC)=-22564.651 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=26.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.921 grad(E)=0.506 E(BOND)=571.400 E(ANGL)=234.954 | | E(DIHE)=2257.256 E(IMPR)=87.512 E(VDW )=1572.490 E(ELEC)=-22567.550 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=26.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17810.991 grad(E)=0.637 E(BOND)=571.623 E(ANGL)=234.993 | | E(DIHE)=2257.206 E(IMPR)=87.593 E(VDW )=1573.129 E(ELEC)=-22568.615 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=26.393 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.888 grad(E)=0.593 E(BOND)=571.791 E(ANGL)=234.559 | | E(DIHE)=2257.191 E(IMPR)=87.436 E(VDW )=1574.885 E(ELEC)=-22570.999 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=26.510 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.939 grad(E)=0.748 E(BOND)=571.896 E(ANGL)=234.465 | | E(DIHE)=2257.188 E(IMPR)=87.507 E(VDW )=1575.419 E(ELEC)=-22571.715 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=26.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.700 grad(E)=0.801 E(BOND)=572.144 E(ANGL)=233.997 | | E(DIHE)=2257.169 E(IMPR)=87.493 E(VDW )=1577.705 E(ELEC)=-22574.658 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=26.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17812.731 grad(E)=0.659 E(BOND)=572.073 E(ANGL)=234.053 | | E(DIHE)=2257.171 E(IMPR)=87.397 E(VDW )=1577.328 E(ELEC)=-22574.177 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=26.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17813.531 grad(E)=0.504 E(BOND)=572.158 E(ANGL)=233.935 | | E(DIHE)=2257.136 E(IMPR)=87.331 E(VDW )=1578.833 E(ELEC)=-22576.332 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=26.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17813.610 grad(E)=0.664 E(BOND)=572.264 E(ANGL)=233.926 | | E(DIHE)=2257.122 E(IMPR)=87.443 E(VDW )=1579.488 E(ELEC)=-22577.257 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=26.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17814.333 grad(E)=0.817 E(BOND)=572.611 E(ANGL)=234.001 | | E(DIHE)=2257.089 E(IMPR)=87.643 E(VDW )=1581.693 E(ELEC)=-22580.715 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=26.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17814.356 grad(E)=0.686 E(BOND)=572.531 E(ANGL)=233.972 | | E(DIHE)=2257.093 E(IMPR)=87.531 E(VDW )=1581.356 E(ELEC)=-22580.191 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=26.718 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17815.175 grad(E)=0.611 E(BOND)=572.792 E(ANGL)=233.984 | | E(DIHE)=2257.125 E(IMPR)=87.602 E(VDW )=1583.128 E(ELEC)=-22583.157 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=26.730 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17815.183 grad(E)=0.672 E(BOND)=572.837 E(ANGL)=233.997 | | E(DIHE)=2257.129 E(IMPR)=87.656 E(VDW )=1583.320 E(ELEC)=-22583.474 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=26.732 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17815.912 grad(E)=0.765 E(BOND)=572.889 E(ANGL)=233.781 | | E(DIHE)=2257.157 E(IMPR)=87.698 E(VDW )=1585.153 E(ELEC)=-22585.992 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=26.729 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17815.917 grad(E)=0.707 E(BOND)=572.873 E(ANGL)=233.789 | | E(DIHE)=2257.155 E(IMPR)=87.660 E(VDW )=1585.017 E(ELEC)=-22585.807 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=26.729 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.563 grad(E)=0.664 E(BOND)=572.637 E(ANGL)=233.532 | | E(DIHE)=2257.099 E(IMPR)=87.709 E(VDW )=1586.594 E(ELEC)=-22587.530 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=26.709 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17816.572 grad(E)=0.587 E(BOND)=572.648 E(ANGL)=233.550 | | E(DIHE)=2257.104 E(IMPR)=87.652 E(VDW )=1586.423 E(ELEC)=-22587.346 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=26.711 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.248 grad(E)=0.392 E(BOND)=572.315 E(ANGL)=233.519 | | E(DIHE)=2256.998 E(IMPR)=87.502 E(VDW )=1587.360 E(ELEC)=-22588.275 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=26.682 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.464 grad(E)=0.521 E(BOND)=572.151 E(ANGL)=233.584 | | E(DIHE)=2256.900 E(IMPR)=87.514 E(VDW )=1588.276 E(ELEC)=-22589.169 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=26.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17818.294 grad(E)=0.528 E(BOND)=572.146 E(ANGL)=233.815 | | E(DIHE)=2256.867 E(IMPR)=87.351 E(VDW )=1589.744 E(ELEC)=-22591.397 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=26.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.323 grad(E)=0.636 E(BOND)=572.196 E(ANGL)=233.901 | | E(DIHE)=2256.861 E(IMPR)=87.376 E(VDW )=1590.076 E(ELEC)=-22591.894 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=26.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17818.659 grad(E)=1.050 E(BOND)=572.605 E(ANGL)=234.065 | | E(DIHE)=2256.891 E(IMPR)=87.629 E(VDW )=1591.866 E(ELEC)=-22594.798 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=26.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17818.857 grad(E)=0.606 E(BOND)=572.400 E(ANGL)=233.970 | | E(DIHE)=2256.878 E(IMPR)=87.301 E(VDW )=1591.185 E(ELEC)=-22593.701 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=26.498 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.541 grad(E)=0.420 E(BOND)=572.469 E(ANGL)=233.637 | | E(DIHE)=2256.843 E(IMPR)=87.353 E(VDW )=1592.174 E(ELEC)=-22595.073 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=26.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.681 grad(E)=0.573 E(BOND)=572.629 E(ANGL)=233.473 | | E(DIHE)=2256.821 E(IMPR)=87.525 E(VDW )=1592.877 E(ELEC)=-22596.032 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=26.393 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17820.114 grad(E)=0.904 E(BOND)=572.631 E(ANGL)=233.283 | | E(DIHE)=2256.787 E(IMPR)=87.511 E(VDW )=1594.367 E(ELEC)=-22597.619 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=26.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17820.203 grad(E)=0.617 E(BOND)=572.594 E(ANGL)=233.315 | | E(DIHE)=2256.796 E(IMPR)=87.366 E(VDW )=1593.928 E(ELEC)=-22597.156 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=26.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.837 grad(E)=0.460 E(BOND)=572.630 E(ANGL)=233.335 | | E(DIHE)=2256.701 E(IMPR)=87.173 E(VDW )=1594.894 E(ELEC)=-22598.456 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=26.299 | | E(COUP)=0.000 E(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 =-17820.867 grad(E)=0.560 E(BOND)=572.679 E(ANGL)=233.366 | | E(DIHE)=2256.676 E(IMPR)=87.192 E(VDW )=1595.158 E(ELEC)=-22598.806 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=26.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.313 grad(E)=0.705 E(BOND)=573.030 E(ANGL)=233.466 | | E(DIHE)=2256.583 E(IMPR)=87.349 E(VDW )=1596.159 E(ELEC)=-22600.721 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=26.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17821.328 grad(E)=0.591 E(BOND)=572.964 E(ANGL)=233.441 | | E(DIHE)=2256.597 E(IMPR)=87.267 E(VDW )=1596.005 E(ELEC)=-22600.429 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=26.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.882 grad(E)=0.412 E(BOND)=573.366 E(ANGL)=233.554 | | E(DIHE)=2256.614 E(IMPR)=87.190 E(VDW )=1596.796 E(ELEC)=-22602.211 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=26.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17821.905 grad(E)=0.493 E(BOND)=573.499 E(ANGL)=233.602 | | E(DIHE)=2256.618 E(IMPR)=87.229 E(VDW )=1596.995 E(ELEC)=-22602.656 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=26.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17822.439 grad(E)=0.417 E(BOND)=573.594 E(ANGL)=233.575 | | E(DIHE)=2256.617 E(IMPR)=87.180 E(VDW )=1597.586 E(ELEC)=-22603.811 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=26.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17822.504 grad(E)=0.572 E(BOND)=573.690 E(ANGL)=233.592 | | E(DIHE)=2256.618 E(IMPR)=87.263 E(VDW )=1597.877 E(ELEC)=-22604.371 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=26.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17822.996 grad(E)=0.668 E(BOND)=573.615 E(ANGL)=233.411 | | E(DIHE)=2256.487 E(IMPR)=87.493 E(VDW )=1598.654 E(ELEC)=-22605.520 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=26.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17823.012 grad(E)=0.560 E(BOND)=573.608 E(ANGL)=233.425 | | E(DIHE)=2256.507 E(IMPR)=87.402 E(VDW )=1598.535 E(ELEC)=-22605.348 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=26.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17823.564 grad(E)=0.460 E(BOND)=573.510 E(ANGL)=233.115 | | E(DIHE)=2256.419 E(IMPR)=87.484 E(VDW )=1599.128 E(ELEC)=-22606.134 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=26.321 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17823.573 grad(E)=0.521 E(BOND)=573.512 E(ANGL)=233.080 | | E(DIHE)=2256.407 E(IMPR)=87.539 E(VDW )=1599.217 E(ELEC)=-22606.249 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=26.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17824.144 grad(E)=0.476 E(BOND)=573.565 E(ANGL)=232.846 | | E(DIHE)=2256.503 E(IMPR)=87.489 E(VDW )=1599.689 E(ELEC)=-22607.233 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=26.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17824.163 grad(E)=0.569 E(BOND)=573.606 E(ANGL)=232.813 | | E(DIHE)=2256.525 E(IMPR)=87.530 E(VDW )=1599.795 E(ELEC)=-22607.449 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=26.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17824.429 grad(E)=0.876 E(BOND)=573.743 E(ANGL)=232.855 | | E(DIHE)=2256.619 E(IMPR)=87.621 E(VDW )=1600.443 E(ELEC)=-22608.831 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=26.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17824.544 grad(E)=0.527 E(BOND)=573.666 E(ANGL)=232.821 | | E(DIHE)=2256.585 E(IMPR)=87.433 E(VDW )=1600.210 E(ELEC)=-22608.342 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=26.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17825.018 grad(E)=0.354 E(BOND)=573.561 E(ANGL)=232.864 | | E(DIHE)=2256.550 E(IMPR)=87.309 E(VDW )=1600.605 E(ELEC)=-22609.041 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=26.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17825.138 grad(E)=0.478 E(BOND)=573.569 E(ANGL)=232.950 | | E(DIHE)=2256.524 E(IMPR)=87.317 E(VDW )=1600.930 E(ELEC)=-22609.606 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=26.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17825.532 grad(E)=0.639 E(BOND)=573.206 E(ANGL)=232.755 | | E(DIHE)=2256.466 E(IMPR)=87.339 E(VDW )=1601.557 E(ELEC)=-22610.091 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=26.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17825.547 grad(E)=0.533 E(BOND)=573.249 E(ANGL)=232.777 | | E(DIHE)=2256.475 E(IMPR)=87.284 E(VDW )=1601.457 E(ELEC)=-22610.015 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=26.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.074 grad(E)=0.364 E(BOND)=573.000 E(ANGL)=232.552 | | E(DIHE)=2256.482 E(IMPR)=87.152 E(VDW )=1601.929 E(ELEC)=-22610.460 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=26.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17826.121 grad(E)=0.464 E(BOND)=572.949 E(ANGL)=232.494 | | E(DIHE)=2256.485 E(IMPR)=87.171 E(VDW )=1602.124 E(ELEC)=-22610.638 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=26.592 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17826.574 grad(E)=0.538 E(BOND)=573.131 E(ANGL)=232.362 | | E(DIHE)=2256.561 E(IMPR)=87.256 E(VDW )=1602.647 E(ELEC)=-22611.846 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=26.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17826.574 grad(E)=0.559 E(BOND)=573.142 E(ANGL)=232.359 | | E(DIHE)=2256.564 E(IMPR)=87.269 E(VDW )=1602.667 E(ELEC)=-22611.894 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=26.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.999 grad(E)=0.481 E(BOND)=573.598 E(ANGL)=232.488 | | E(DIHE)=2256.619 E(IMPR)=87.203 E(VDW )=1603.214 E(ELEC)=-22613.412 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=26.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17827.001 grad(E)=0.452 E(BOND)=573.565 E(ANGL)=232.476 | | E(DIHE)=2256.615 E(IMPR)=87.191 E(VDW )=1603.181 E(ELEC)=-22613.322 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=26.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17827.412 grad(E)=0.325 E(BOND)=573.772 E(ANGL)=232.527 | | E(DIHE)=2256.548 E(IMPR)=87.121 E(VDW )=1603.512 E(ELEC)=-22614.120 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=26.583 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17827.534 grad(E)=0.464 E(BOND)=574.037 E(ANGL)=232.619 | | E(DIHE)=2256.489 E(IMPR)=87.175 E(VDW )=1603.820 E(ELEC)=-22614.846 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=26.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17827.886 grad(E)=0.760 E(BOND)=574.228 E(ANGL)=232.488 | | E(DIHE)=2256.275 E(IMPR)=87.295 E(VDW )=1604.478 E(ELEC)=-22615.737 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=26.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17827.932 grad(E)=0.555 E(BOND)=574.150 E(ANGL)=232.503 | | E(DIHE)=2256.328 E(IMPR)=87.182 E(VDW )=1604.309 E(ELEC)=-22615.512 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=26.553 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.312 grad(E)=0.487 E(BOND)=574.215 E(ANGL)=232.378 | | E(DIHE)=2256.178 E(IMPR)=87.137 E(VDW )=1604.835 E(ELEC)=-22616.137 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=26.551 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17828.313 grad(E)=0.465 E(BOND)=574.209 E(ANGL)=232.382 | | E(DIHE)=2256.185 E(IMPR)=87.128 E(VDW )=1604.813 E(ELEC)=-22616.111 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=26.551 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.709 grad(E)=0.328 E(BOND)=574.209 E(ANGL)=232.334 | | E(DIHE)=2256.096 E(IMPR)=87.164 E(VDW )=1605.121 E(ELEC)=-22616.723 | | E(HARM)=0.000 E(CDIH)=6.533 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.827 grad(E)=0.462 E(BOND)=574.289 E(ANGL)=232.339 | | E(DIHE)=2256.017 E(IMPR)=87.301 E(VDW )=1605.410 E(ELEC)=-22617.282 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=26.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17829.106 grad(E)=0.734 E(BOND)=574.457 E(ANGL)=232.624 | | E(DIHE)=2255.838 E(IMPR)=87.453 E(VDW )=1606.016 E(ELEC)=-22618.598 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=26.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17829.175 grad(E)=0.488 E(BOND)=574.378 E(ANGL)=232.518 | | E(DIHE)=2255.892 E(IMPR)=87.301 E(VDW )=1605.827 E(ELEC)=-22618.194 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=26.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17829.622 grad(E)=0.335 E(BOND)=574.425 E(ANGL)=232.747 | | E(DIHE)=2255.748 E(IMPR)=87.251 E(VDW )=1606.194 E(ELEC)=-22619.079 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=26.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17829.661 grad(E)=0.427 E(BOND)=574.488 E(ANGL)=232.864 | | E(DIHE)=2255.692 E(IMPR)=87.291 E(VDW )=1606.342 E(ELEC)=-22619.426 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=26.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17830.012 grad(E)=0.512 E(BOND)=574.199 E(ANGL)=232.812 | | E(DIHE)=2255.698 E(IMPR)=87.313 E(VDW )=1606.668 E(ELEC)=-22619.765 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17830.013 grad(E)=0.487 E(BOND)=574.210 E(ANGL)=232.813 | | E(DIHE)=2255.698 E(IMPR)=87.301 E(VDW )=1606.652 E(ELEC)=-22619.750 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=26.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.386 grad(E)=0.398 E(BOND)=573.899 E(ANGL)=232.704 | | E(DIHE)=2255.792 E(IMPR)=87.082 E(VDW )=1606.940 E(ELEC)=-22619.846 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=26.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17830.387 grad(E)=0.423 E(BOND)=573.884 E(ANGL)=232.701 | | E(DIHE)=2255.799 E(IMPR)=87.080 E(VDW )=1606.959 E(ELEC)=-22619.852 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=26.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.745 grad(E)=0.361 E(BOND)=573.794 E(ANGL)=232.723 | | E(DIHE)=2255.769 E(IMPR)=86.998 E(VDW )=1607.194 E(ELEC)=-22620.244 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=26.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17830.774 grad(E)=0.470 E(BOND)=573.786 E(ANGL)=232.747 | | E(DIHE)=2255.759 E(IMPR)=87.027 E(VDW )=1607.284 E(ELEC)=-22620.390 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=26.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.057 grad(E)=0.596 E(BOND)=573.981 E(ANGL)=232.918 | | E(DIHE)=2255.626 E(IMPR)=87.194 E(VDW )=1607.590 E(ELEC)=-22621.354 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=26.434 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17831.079 grad(E)=0.460 E(BOND)=573.924 E(ANGL)=232.871 | | E(DIHE)=2255.653 E(IMPR)=87.107 E(VDW )=1607.524 E(ELEC)=-22621.152 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=26.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.413 grad(E)=0.366 E(BOND)=574.146 E(ANGL)=232.928 | | E(DIHE)=2255.590 E(IMPR)=87.150 E(VDW )=1607.780 E(ELEC)=-22621.992 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=26.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17831.419 grad(E)=0.416 E(BOND)=574.189 E(ANGL)=232.942 | | E(DIHE)=2255.581 E(IMPR)=87.183 E(VDW )=1607.819 E(ELEC)=-22622.117 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=26.412 | | 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 660274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.769 grad(E)=0.343 E(BOND)=574.232 E(ANGL)=232.807 | | E(DIHE)=2255.585 E(IMPR)=87.243 E(VDW )=1608.012 E(ELEC)=-22622.640 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=26.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17831.799 grad(E)=0.445 E(BOND)=574.278 E(ANGL)=232.774 | | E(DIHE)=2255.587 E(IMPR)=87.318 E(VDW )=1608.088 E(ELEC)=-22622.840 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=26.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17832.016 grad(E)=0.638 E(BOND)=574.245 E(ANGL)=232.600 | | E(DIHE)=2255.562 E(IMPR)=87.523 E(VDW )=1608.342 E(ELEC)=-22623.289 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=26.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17832.065 grad(E)=0.429 E(BOND)=574.236 E(ANGL)=232.640 | | E(DIHE)=2255.569 E(IMPR)=87.382 E(VDW )=1608.265 E(ELEC)=-22623.156 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=26.389 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.411 grad(E)=0.283 E(BOND)=574.237 E(ANGL)=232.556 | | E(DIHE)=2255.555 E(IMPR)=87.312 E(VDW )=1608.404 E(ELEC)=-22623.463 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=26.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17832.471 grad(E)=0.374 E(BOND)=574.288 E(ANGL)=232.536 | | E(DIHE)=2255.547 E(IMPR)=87.331 E(VDW )=1608.493 E(ELEC)=-22623.654 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=26.371 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17832.802 grad(E)=0.419 E(BOND)=574.607 E(ANGL)=232.559 | | E(DIHE)=2255.623 E(IMPR)=87.255 E(VDW )=1608.636 E(ELEC)=-22624.428 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=26.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17832.804 grad(E)=0.456 E(BOND)=574.644 E(ANGL)=232.566 | | E(DIHE)=2255.631 E(IMPR)=87.263 E(VDW )=1608.649 E(ELEC)=-22624.500 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=26.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.066 grad(E)=0.483 E(BOND)=574.989 E(ANGL)=232.637 | | E(DIHE)=2255.696 E(IMPR)=87.286 E(VDW )=1608.698 E(ELEC)=-22625.292 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=26.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17833.078 grad(E)=0.390 E(BOND)=574.917 E(ANGL)=232.617 | | E(DIHE)=2255.684 E(IMPR)=87.245 E(VDW )=1608.689 E(ELEC)=-22625.153 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=26.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.334 grad(E)=0.351 E(BOND)=574.822 E(ANGL)=232.558 | | E(DIHE)=2255.704 E(IMPR)=87.219 E(VDW )=1608.694 E(ELEC)=-22625.255 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=26.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17833.356 grad(E)=0.463 E(BOND)=574.803 E(ANGL)=232.546 | | E(DIHE)=2255.712 E(IMPR)=87.255 E(VDW )=1608.697 E(ELEC)=-22625.294 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=26.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 704 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.472 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.242 E(NOE)= 2.923 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.521 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.201 E(NOE)= 2.028 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1324 NOEs X-PLOR> evaluate ($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 17 ========== set-i-atoms 11 LYS HN set-j-atoms 11 LYS HB2 R= 3.938 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 28 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 3.967 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.974 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.184 E(NOE)= 1.688 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 83 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.727 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.117 E(NOE)= 0.689 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.024 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.194 E(NOE)= 1.891 ========== spectrum 1 restraint 237 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.791 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.191 E(NOE)= 1.823 ========== spectrum 1 restraint 279 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.168 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.168 E(NOE)= 1.406 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.512 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.162 E(NOE)= 1.318 ========== spectrum 1 restraint 620 ========== set-i-atoms 51 THR HN set-j-atoms 51 THR HB R= 3.403 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.336 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.106 E(NOE)= 0.567 ========== spectrum 1 restraint 704 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.472 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.242 E(NOE)= 2.923 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.521 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.201 E(NOE)= 2.028 ========== spectrum 1 restraint 986 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.772 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.132 E(NOE)= 0.877 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.853 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.103 E(NOE)= 0.527 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 15 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 15 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.199336E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.869 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.868654 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 22 C | 23 N ) 1.275 1.329 -0.054 0.716 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186240E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 C | 14 N | 14 HN ) 124.727 119.249 5.478 0.457 50.000 ( 23 CA | 23 CB | 23 CG ) 119.629 114.059 5.570 2.363 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.551 120.002 -5.451 0.453 50.000 ( 56 CD | 56 CE | 56 HE1 ) 117.029 108.724 8.306 1.051 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.943 120.002 -5.058 0.390 50.000 ( 83 CA | 83 CB | 83 HB1 ) 101.360 109.283 -7.924 0.956 50.000 ( 83 CA | 83 CB | 83 HB2 ) 116.575 109.283 7.291 0.810 50.000 ( 83 HB1 | 83 CB | 83 HB2 ) 103.029 109.407 -6.378 0.620 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.909 120.002 -5.093 0.395 50.000 ( 89 HB1 | 89 CB | 89 HB2 ) 102.523 109.407 -6.885 0.722 50.000 ( 89 HB2 | 89 CB | 89 CG ) 116.549 108.588 7.961 0.965 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.835 120.002 -5.167 0.407 50.000 ( 93 N | 93 CA | 93 C ) 106.075 111.140 -5.065 1.954 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.107 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10733 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 173.904 180.000 6.096 1.132 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -172.654 180.000 -7.346 1.644 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -172.034 180.000 -7.966 1.933 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.772 180.000 7.228 1.592 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.917 180.000 -8.083 1.990 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.705 180.000 5.295 0.854 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.189 180.000 5.811 1.029 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 165.684 180.000 14.316 6.243 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -172.379 180.000 -7.621 1.769 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.647 180.000 5.353 0.873 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.182 180.000 -8.818 2.369 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.264 180.000 5.736 1.002 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 173.279 180.000 6.721 1.376 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.336 180.000 -7.664 1.789 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 170.310 180.000 9.690 2.860 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.435 180.000 -8.565 2.235 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.934 180.000 5.066 0.782 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.767 180.000 6.233 1.183 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.258 180.000 -6.742 1.385 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -174.846 180.000 -5.154 0.809 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -171.836 180.000 -8.164 2.030 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.823 180.000 5.177 0.816 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -173.238 180.000 -6.762 1.393 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -164.121 180.000 -15.879 7.680 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.021 180.000 5.979 1.089 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.575 180.000 -5.425 0.897 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -173.860 180.000 -6.140 1.148 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 27 RMS deviation= 1.610 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.60953 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 27.0000 (real) X-PLOR> X-PLOR> if ($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 4971 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4971 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 173235 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3575.702 grad(E)=2.671 E(BOND)=48.553 E(ANGL)=189.827 | | E(DIHE)=451.142 E(IMPR)=87.255 E(VDW )=-443.521 E(ELEC)=-3941.883 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=26.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4971 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_2.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= 4971 current= 0 HEAP: maximum use= 2484027 current use= 822672 X-PLOR: total CPU time= 904.2100 s X-PLOR: entry time at 09:06:05 28-Dec-04 X-PLOR: exit time at 09:21:10 28-Dec-04