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 09:06:26 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3699.37 COOR>REMARK E-NOE_restraints: 35.741 COOR>REMARK E-CDIH_restraints: 4.66561 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.323561E-02 COOR>REMARK RMS-CDIH_restraints: 0.729257 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 1 7 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 1.642 -0.737 -1.905 1.00 0.00 COOR>ATOM 2 CB MET 1 1.975 1.379 -1.901 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.521000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.329000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.346000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.794000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 11.152000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.681000 X-PLOR>evaluate ($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= 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= 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= 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= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1803(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 146(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1833(MAXA= 36000) NBOND= 1805(MAXB= 36000) NTHETA= 3116(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1833(MAXA= 36000) NBOND= 1805(MAXB= 36000) NTHETA= 3116(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1863(MAXA= 36000) NBOND= 1825(MAXB= 36000) NTHETA= 3126(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2511(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3342(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2043(MAXA= 36000) NBOND= 1945(MAXB= 36000) NTHETA= 3186(MAXT= 36000) NGRP= 226(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2691(MAXA= 36000) NBOND= 2377(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 442(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2142(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2142(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2142(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2253(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 3256(MAXT= 36000) NGRP= 296(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2901(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2283(MAXA= 36000) NBOND= 2105(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2931(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2283(MAXA= 36000) NBOND= 2105(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2931(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2295(MAXA= 36000) NBOND= 2113(MAXB= 36000) NTHETA= 3270(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3090(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3348(MAXA= 36000) NBOND= 2815(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3636(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 757(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3636(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 757(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3171(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3819(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3978(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3504(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4152(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4200(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 3905(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3648(MAXA= 36000) NBOND= 3015(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 761(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4296(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 977(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3858(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4506(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 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= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5034(MAXA= 36000) NBOND= 3939(MAXB= 36000) NTHETA= 4183(MAXT= 36000) NGRP= 1223(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4596(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 1077(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5244(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 4253(MAXT= 36000) NGRP= 1293(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(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 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 3 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 2 atoms have been selected out of 4704 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 4704 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4704 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3027 atoms have been selected out of 4704 SELRPN: 3027 atoms have been selected out of 4704 SELRPN: 3027 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4704 SELRPN: 1677 atoms have been selected out of 4704 SELRPN: 1677 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9081 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 458659 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8271.894 grad(E)=19.433 E(BOND)=393.582 E(ANGL)=318.617 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=989.544 E(ELEC)=-10723.171 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8358.625 grad(E)=18.509 E(BOND)=399.082 E(ANGL)=326.416 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=980.554 E(ELEC)=-10814.212 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8461.012 grad(E)=18.297 E(BOND)=472.640 E(ANGL)=428.968 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=956.623 E(ELEC)=-11068.777 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8600.581 grad(E)=17.658 E(BOND)=579.291 E(ANGL)=363.859 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=937.075 E(ELEC)=-11230.340 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8657.533 grad(E)=17.845 E(BOND)=768.036 E(ANGL)=326.073 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=916.564 E(ELEC)=-11417.740 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8848.760 grad(E)=17.627 E(BOND)=802.121 E(ANGL)=328.130 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=918.951 E(ELEC)=-11647.497 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8976.446 grad(E)=18.633 E(BOND)=1063.401 E(ANGL)=346.482 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=935.600 E(ELEC)=-12071.463 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9289.406 grad(E)=20.128 E(BOND)=935.781 E(ANGL)=394.867 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=981.719 E(ELEC)=-12351.308 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9289.451 grad(E)=20.066 E(BOND)=935.912 E(ANGL)=392.332 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=980.853 E(ELEC)=-12348.082 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9616.645 grad(E)=18.917 E(BOND)=923.252 E(ANGL)=386.792 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1025.984 E(ELEC)=-12702.207 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9619.023 grad(E)=18.659 E(BOND)=915.534 E(ANGL)=371.076 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1020.559 E(ELEC)=-12675.726 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9745.139 grad(E)=17.923 E(BOND)=715.964 E(ANGL)=353.911 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1014.783 E(ELEC)=-12579.332 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9748.138 grad(E)=17.677 E(BOND)=734.947 E(ANGL)=344.205 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1015.332 E(ELEC)=-12592.156 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9808.564 grad(E)=17.390 E(BOND)=655.950 E(ANGL)=329.007 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1013.799 E(ELEC)=-12556.854 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9820.678 grad(E)=17.573 E(BOND)=616.654 E(ANGL)=332.476 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1013.108 E(ELEC)=-12532.450 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9869.826 grad(E)=17.704 E(BOND)=562.684 E(ANGL)=394.297 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1000.881 E(ELEC)=-12577.221 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9870.938 grad(E)=17.569 E(BOND)=568.332 E(ANGL)=380.301 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1002.320 E(ELEC)=-12571.425 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9951.576 grad(E)=17.474 E(BOND)=528.661 E(ANGL)=374.708 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=995.288 E(ELEC)=-12599.767 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10028.767 grad(E)=18.055 E(BOND)=525.195 E(ANGL)=372.011 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=988.070 E(ELEC)=-12663.578 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459075 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10223.977 grad(E)=18.103 E(BOND)=635.997 E(ANGL)=353.322 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=958.149 E(ELEC)=-12920.980 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10234.042 grad(E)=18.501 E(BOND)=691.896 E(ANGL)=366.588 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=953.724 E(ELEC)=-12995.785 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10235.735 grad(E)=19.376 E(BOND)=1019.260 E(ANGL)=413.570 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=918.557 E(ELEC)=-13336.655 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10336.720 grad(E)=17.452 E(BOND)=814.966 E(ANGL)=333.112 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=932.860 E(ELEC)=-13167.192 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10371.452 grad(E)=17.333 E(BOND)=764.722 E(ANGL)=330.634 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=930.472 E(ELEC)=-13146.814 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10396.838 grad(E)=17.536 E(BOND)=702.929 E(ANGL)=333.767 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=926.608 E(ELEC)=-13109.675 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10434.473 grad(E)=17.993 E(BOND)=665.917 E(ANGL)=380.536 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=933.994 E(ELEC)=-13164.455 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10441.372 grad(E)=17.575 E(BOND)=672.715 E(ANGL)=354.078 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=931.524 E(ELEC)=-13149.223 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10496.713 grad(E)=17.663 E(BOND)=654.817 E(ANGL)=370.175 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=946.314 E(ELEC)=-13217.553 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10503.538 grad(E)=17.930 E(BOND)=657.875 E(ANGL)=386.484 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=956.400 E(ELEC)=-13253.831 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10562.258 grad(E)=17.419 E(BOND)=625.987 E(ANGL)=339.555 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=971.163 E(ELEC)=-13248.498 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10562.262 grad(E)=17.414 E(BOND)=626.149 E(ANGL)=339.562 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=971.032 E(ELEC)=-13248.540 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10596.291 grad(E)=17.334 E(BOND)=628.942 E(ANGL)=335.564 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=974.827 E(ELEC)=-13285.158 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-10645.770 grad(E)=17.733 E(BOND)=672.276 E(ANGL)=350.446 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=990.336 E(ELEC)=-13408.362 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10675.468 grad(E)=18.557 E(BOND)=812.875 E(ANGL)=404.046 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1012.913 E(ELEC)=-13654.837 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10698.300 grad(E)=17.693 E(BOND)=746.998 E(ANGL)=361.783 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1002.885 E(ELEC)=-13559.500 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10767.416 grad(E)=17.536 E(BOND)=715.286 E(ANGL)=347.335 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1016.614 E(ELEC)=-13596.185 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10782.112 grad(E)=17.952 E(BOND)=704.657 E(ANGL)=357.607 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1027.644 E(ELEC)=-13621.554 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459617 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-10866.419 grad(E)=17.727 E(BOND)=727.894 E(ANGL)=365.585 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1077.756 E(ELEC)=-13787.188 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10867.746 grad(E)=17.615 E(BOND)=720.914 E(ANGL)=359.410 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1071.612 E(ELEC)=-13769.216 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10907.732 grad(E)=17.447 E(BOND)=674.239 E(ANGL)=344.969 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1083.768 E(ELEC)=-13760.243 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (refx=x) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4704 SELRPN: 0 atoms have been selected out of 4704 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14112 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 459619 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 =-10907.732 grad(E)=17.447 E(BOND)=674.239 E(ANGL)=344.969 | | E(DIHE)=684.395 E(IMPR)=24.732 E(VDW )=1083.768 E(ELEC)=-13760.243 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10925.006 grad(E)=17.103 E(BOND)=660.471 E(ANGL)=343.372 | | E(DIHE)=684.345 E(IMPR)=24.802 E(VDW )=1082.227 E(ELEC)=-13760.535 | | E(HARM)=0.001 E(CDIH)=4.631 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11064.950 grad(E)=14.072 E(BOND)=550.665 E(ANGL)=330.128 | | E(DIHE)=683.895 E(IMPR)=25.473 E(VDW )=1068.542 E(ELEC)=-13763.164 | | E(HARM)=0.053 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11348.723 grad(E)=7.409 E(BOND)=371.199 E(ANGL)=295.301 | | E(DIHE)=681.884 E(IMPR)=29.857 E(VDW )=1010.740 E(ELEC)=-13775.036 | | E(HARM)=1.354 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=32.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11478.824 grad(E)=5.275 E(BOND)=320.525 E(ANGL)=278.595 | | E(DIHE)=681.008 E(IMPR)=27.559 E(VDW )=966.075 E(ELEC)=-13786.855 | | E(HARM)=1.865 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=29.828 | | 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= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11548.321 grad(E)=6.594 E(BOND)=330.169 E(ANGL)=268.414 | | E(DIHE)=679.910 E(IMPR)=28.687 E(VDW )=914.559 E(ELEC)=-13801.846 | | E(HARM)=3.238 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=26.394 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11715.400 grad(E)=5.647 E(BOND)=308.681 E(ANGL)=206.832 | | E(DIHE)=677.740 E(IMPR)=75.447 E(VDW )=825.344 E(ELEC)=-13838.336 | | E(HARM)=7.473 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=19.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-11723.835 grad(E)=7.447 E(BOND)=335.464 E(ANGL)=199.866 | | E(DIHE)=676.999 E(IMPR)=87.898 E(VDW )=797.841 E(ELEC)=-13851.443 | | E(HARM)=9.861 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=16.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11870.705 grad(E)=7.868 E(BOND)=340.376 E(ANGL)=229.667 | | E(DIHE)=672.990 E(IMPR)=105.307 E(VDW )=679.059 E(ELEC)=-13939.996 | | E(HARM)=26.100 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=8.972 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11887.196 grad(E)=5.958 E(BOND)=303.830 E(ANGL)=212.755 | | E(DIHE)=673.866 E(IMPR)=100.943 E(VDW )=703.538 E(ELEC)=-13919.051 | | E(HARM)=21.266 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=10.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-11983.741 grad(E)=5.354 E(BOND)=300.798 E(ANGL)=210.504 | | E(DIHE)=671.514 E(IMPR)=104.516 E(VDW )=656.059 E(ELEC)=-13970.826 | | E(HARM)=30.611 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-11985.339 grad(E)=4.697 E(BOND)=291.431 E(ANGL)=208.808 | | E(DIHE)=671.769 E(IMPR)=103.969 E(VDW )=661.033 E(ELEC)=-13964.993 | | E(HARM)=29.396 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=8.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12075.997 grad(E)=3.253 E(BOND)=275.760 E(ANGL)=206.560 | | E(DIHE)=670.486 E(IMPR)=101.219 E(VDW )=635.482 E(ELEC)=-14014.726 | | E(HARM)=37.881 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=7.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12099.588 grad(E)=4.654 E(BOND)=297.288 E(ANGL)=215.422 | | E(DIHE)=669.517 E(IMPR)=100.499 E(VDW )=616.689 E(ELEC)=-14056.293 | | E(HARM)=46.481 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12147.171 grad(E)=6.727 E(BOND)=364.371 E(ANGL)=237.257 | | E(DIHE)=666.175 E(IMPR)=106.275 E(VDW )=576.544 E(ELEC)=-14178.443 | | E(HARM)=71.488 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=6.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-12170.518 grad(E)=4.031 E(BOND)=310.411 E(ANGL)=222.482 | | E(DIHE)=667.326 E(IMPR)=103.183 E(VDW )=589.677 E(ELEC)=-14134.378 | | E(HARM)=61.504 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=6.342 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12239.055 grad(E)=3.127 E(BOND)=304.830 E(ANGL)=210.911 | | E(DIHE)=666.206 E(IMPR)=101.637 E(VDW )=574.745 E(ELEC)=-14176.710 | | E(HARM)=71.104 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=6.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12244.608 grad(E)=4.042 E(BOND)=317.129 E(ANGL)=210.220 | | E(DIHE)=665.811 E(IMPR)=101.694 E(VDW )=569.649 E(ELEC)=-14192.490 | | E(HARM)=75.166 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=6.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12314.108 grad(E)=4.094 E(BOND)=310.808 E(ANGL)=204.219 | | E(DIHE)=664.317 E(IMPR)=103.434 E(VDW )=553.579 E(ELEC)=-14252.244 | | E(HARM)=92.488 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12314.348 grad(E)=3.857 E(BOND)=308.480 E(ANGL)=203.529 | | E(DIHE)=664.392 E(IMPR)=103.250 E(VDW )=554.360 E(ELEC)=-14248.946 | | E(HARM)=91.416 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=6.715 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12367.955 grad(E)=3.985 E(BOND)=299.988 E(ANGL)=214.898 | | E(DIHE)=662.844 E(IMPR)=103.410 E(VDW )=541.525 E(ELEC)=-14310.697 | | E(HARM)=110.336 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12369.067 grad(E)=3.456 E(BOND)=295.612 E(ANGL)=211.717 | | E(DIHE)=663.028 E(IMPR)=103.273 E(VDW )=542.921 E(ELEC)=-14302.993 | | E(HARM)=107.744 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=7.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12421.694 grad(E)=3.008 E(BOND)=280.416 E(ANGL)=207.075 | | E(DIHE)=661.999 E(IMPR)=102.709 E(VDW )=538.308 E(ELEC)=-14344.816 | | E(HARM)=122.481 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=7.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12423.629 grad(E)=3.620 E(BOND)=284.501 E(ANGL)=207.661 | | E(DIHE)=661.775 E(IMPR)=102.712 E(VDW )=537.547 E(ELEC)=-14354.494 | | E(HARM)=126.235 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=7.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12479.232 grad(E)=3.733 E(BOND)=279.776 E(ANGL)=206.566 | | E(DIHE)=660.587 E(IMPR)=104.408 E(VDW )=534.266 E(ELEC)=-14427.585 | | E(HARM)=150.867 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=8.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12479.240 grad(E)=3.777 E(BOND)=280.172 E(ANGL)=206.697 | | E(DIHE)=660.574 E(IMPR)=104.434 E(VDW )=534.251 E(ELEC)=-14428.470 | | E(HARM)=151.192 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=8.848 | | 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 459735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12534.013 grad(E)=3.378 E(BOND)=293.820 E(ANGL)=208.420 | | E(DIHE)=659.092 E(IMPR)=104.087 E(VDW )=527.370 E(ELEC)=-14521.409 | | E(HARM)=181.885 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12534.022 grad(E)=3.339 E(BOND)=293.183 E(ANGL)=208.244 | | E(DIHE)=659.109 E(IMPR)=104.083 E(VDW )=527.427 E(ELEC)=-14520.236 | | E(HARM)=181.466 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=9.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12574.891 grad(E)=3.012 E(BOND)=300.649 E(ANGL)=213.670 | | E(DIHE)=657.483 E(IMPR)=103.085 E(VDW )=524.340 E(ELEC)=-14593.220 | | E(HARM)=206.755 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=10.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12574.914 grad(E)=2.946 E(BOND)=299.753 E(ANGL)=213.379 | | E(DIHE)=657.520 E(IMPR)=103.098 E(VDW )=524.379 E(ELEC)=-14591.515 | | E(HARM)=206.131 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=10.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12604.320 grad(E)=2.979 E(BOND)=303.473 E(ANGL)=219.652 | | E(DIHE)=656.213 E(IMPR)=102.404 E(VDW )=525.267 E(ELEC)=-14650.268 | | E(HARM)=226.983 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=10.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12604.379 grad(E)=2.860 E(BOND)=302.295 E(ANGL)=219.197 | | E(DIHE)=656.269 E(IMPR)=102.420 E(VDW )=525.194 E(ELEC)=-14647.749 | | E(HARM)=226.051 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=10.204 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12641.480 grad(E)=2.326 E(BOND)=300.097 E(ANGL)=217.025 | | E(DIHE)=654.994 E(IMPR)=100.193 E(VDW )=526.495 E(ELEC)=-14694.501 | | E(HARM)=242.157 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=10.328 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12644.269 grad(E)=2.995 E(BOND)=306.472 E(ANGL)=218.569 | | E(DIHE)=654.540 E(IMPR)=99.545 E(VDW )=527.243 E(ELEC)=-14711.224 | | E(HARM)=248.279 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=10.397 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12685.604 grad(E)=3.006 E(BOND)=306.024 E(ANGL)=219.653 | | E(DIHE)=652.375 E(IMPR)=95.277 E(VDW )=532.526 E(ELEC)=-14771.122 | | E(HARM)=267.444 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=10.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12685.646 grad(E)=3.105 E(BOND)=306.936 E(ANGL)=219.962 | | E(DIHE)=652.304 E(IMPR)=95.158 E(VDW )=532.730 E(ELEC)=-14773.081 | | E(HARM)=268.116 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=10.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12725.492 grad(E)=2.978 E(BOND)=301.660 E(ANGL)=221.351 | | E(DIHE)=650.446 E(IMPR)=90.720 E(VDW )=542.402 E(ELEC)=-14832.367 | | E(HARM)=287.152 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=11.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12725.546 grad(E)=2.870 E(BOND)=300.887 E(ANGL)=220.920 | | E(DIHE)=650.511 E(IMPR)=90.858 E(VDW )=542.025 E(ELEC)=-14830.256 | | E(HARM)=286.420 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=11.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12758.971 grad(E)=2.769 E(BOND)=294.443 E(ANGL)=224.256 | | E(DIHE)=649.056 E(IMPR)=86.584 E(VDW )=550.779 E(ELEC)=-14878.236 | | E(HARM)=300.910 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=11.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12758.980 grad(E)=2.724 E(BOND)=294.158 E(ANGL)=224.086 | | E(DIHE)=649.079 E(IMPR)=86.647 E(VDW )=550.626 E(ELEC)=-14877.461 | | E(HARM)=300.658 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=11.204 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14112 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13059.638 grad(E)=2.773 E(BOND)=294.158 E(ANGL)=224.086 | | E(DIHE)=649.079 E(IMPR)=86.647 E(VDW )=550.626 E(ELEC)=-14877.461 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=11.204 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13068.110 grad(E)=2.023 E(BOND)=289.497 E(ANGL)=222.260 | | E(DIHE)=648.945 E(IMPR)=86.884 E(VDW )=550.288 E(ELEC)=-14879.123 | | E(HARM)=0.007 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=11.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13076.001 grad(E)=2.029 E(BOND)=288.785 E(ANGL)=219.386 | | E(DIHE)=648.645 E(IMPR)=87.434 E(VDW )=549.550 E(ELEC)=-14882.900 | | E(HARM)=0.073 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=11.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13090.040 grad(E)=1.543 E(BOND)=287.163 E(ANGL)=214.164 | | E(DIHE)=648.579 E(IMPR)=88.098 E(VDW )=549.184 E(ELEC)=-14889.917 | | E(HARM)=0.171 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=10.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13097.991 grad(E)=2.356 E(BOND)=294.234 E(ANGL)=209.157 | | E(DIHE)=648.492 E(IMPR)=89.216 E(VDW )=548.739 E(ELEC)=-14900.479 | | E(HARM)=0.488 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=10.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13120.839 grad(E)=2.268 E(BOND)=297.991 E(ANGL)=204.537 | | E(DIHE)=648.440 E(IMPR)=91.445 E(VDW )=549.119 E(ELEC)=-14926.335 | | E(HARM)=1.499 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=9.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13120.875 grad(E)=2.361 E(BOND)=298.754 E(ANGL)=204.598 | | E(DIHE)=648.439 E(IMPR)=91.550 E(VDW )=549.145 E(ELEC)=-14927.415 | | E(HARM)=1.558 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=9.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13144.702 grad(E)=2.153 E(BOND)=303.141 E(ANGL)=208.427 | | E(DIHE)=647.769 E(IMPR)=94.736 E(VDW )=548.724 E(ELEC)=-14962.668 | | E(HARM)=3.452 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13144.744 grad(E)=2.245 E(BOND)=304.005 E(ANGL)=208.853 | | E(DIHE)=647.741 E(IMPR)=94.889 E(VDW )=548.720 E(ELEC)=-14964.208 | | E(HARM)=3.558 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=9.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13167.669 grad(E)=2.335 E(BOND)=304.659 E(ANGL)=213.566 | | E(DIHE)=647.072 E(IMPR)=97.588 E(VDW )=548.853 E(ELEC)=-14996.772 | | E(HARM)=6.323 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=9.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13167.761 grad(E)=2.489 E(BOND)=305.782 E(ANGL)=214.137 | | E(DIHE)=647.028 E(IMPR)=97.790 E(VDW )=548.885 E(ELEC)=-14998.978 | | E(HARM)=6.551 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=9.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13196.453 grad(E)=2.225 E(BOND)=299.067 E(ANGL)=219.691 | | E(DIHE)=646.234 E(IMPR)=100.079 E(VDW )=552.394 E(ELEC)=-15035.212 | | E(HARM)=10.793 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13198.308 grad(E)=2.841 E(BOND)=302.316 E(ANGL)=222.951 | | E(DIHE)=645.985 E(IMPR)=100.911 E(VDW )=553.686 E(ELEC)=-15047.105 | | E(HARM)=12.499 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=8.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13230.961 grad(E)=2.599 E(BOND)=297.084 E(ANGL)=230.758 | | E(DIHE)=644.370 E(IMPR)=103.357 E(VDW )=560.900 E(ELEC)=-15099.025 | | E(HARM)=20.882 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=8.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13231.107 grad(E)=2.779 E(BOND)=298.246 E(ANGL)=231.794 | | E(DIHE)=644.258 E(IMPR)=103.550 E(VDW )=561.459 E(ELEC)=-15102.760 | | E(HARM)=21.589 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=8.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13263.738 grad(E)=2.614 E(BOND)=297.832 E(ANGL)=235.652 | | E(DIHE)=642.725 E(IMPR)=104.365 E(VDW )=568.818 E(ELEC)=-15156.653 | | E(HARM)=32.911 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=8.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13263.795 grad(E)=2.724 E(BOND)=298.781 E(ANGL)=236.088 | | E(DIHE)=642.661 E(IMPR)=104.410 E(VDW )=569.166 E(ELEC)=-15159.001 | | E(HARM)=33.471 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=8.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13294.013 grad(E)=2.842 E(BOND)=310.453 E(ANGL)=239.030 | | E(DIHE)=641.281 E(IMPR)=104.385 E(VDW )=576.598 E(ELEC)=-15224.317 | | E(HARM)=47.549 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=8.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13294.055 grad(E)=2.738 E(BOND)=309.164 E(ANGL)=238.754 | | E(DIHE)=641.329 E(IMPR)=104.377 E(VDW )=576.307 E(ELEC)=-15221.952 | | E(HARM)=46.987 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=8.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13330.178 grad(E)=2.613 E(BOND)=318.997 E(ANGL)=238.383 | | E(DIHE)=639.607 E(IMPR)=104.147 E(VDW )=584.055 E(ELEC)=-15289.723 | | E(HARM)=63.238 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=8.221 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13331.532 grad(E)=3.154 E(BOND)=326.424 E(ANGL)=239.575 | | E(DIHE)=639.218 E(IMPR)=104.199 E(VDW )=586.064 E(ELEC)=-15305.775 | | E(HARM)=67.516 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13369.167 grad(E)=2.773 E(BOND)=328.945 E(ANGL)=234.751 | | E(DIHE)=637.554 E(IMPR)=104.753 E(VDW )=600.434 E(ELEC)=-15378.755 | | E(HARM)=92.070 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=8.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13369.167 grad(E)=2.782 E(BOND)=329.040 E(ANGL)=234.757 | | E(DIHE)=637.549 E(IMPR)=104.756 E(VDW )=600.485 E(ELEC)=-15378.997 | | E(HARM)=92.159 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=8.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13399.562 grad(E)=2.468 E(BOND)=322.370 E(ANGL)=230.478 | | E(DIHE)=636.603 E(IMPR)=105.526 E(VDW )=613.043 E(ELEC)=-15430.814 | | E(HARM)=112.849 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13399.627 grad(E)=2.581 E(BOND)=323.085 E(ANGL)=230.512 | | E(DIHE)=636.560 E(IMPR)=105.583 E(VDW )=613.680 E(ELEC)=-15433.343 | | E(HARM)=113.926 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13425.093 grad(E)=2.488 E(BOND)=314.159 E(ANGL)=231.309 | | E(DIHE)=635.227 E(IMPR)=105.682 E(VDW )=623.938 E(ELEC)=-15479.823 | | E(HARM)=134.078 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=8.268 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13425.110 grad(E)=2.426 E(BOND)=313.901 E(ANGL)=231.168 | | E(DIHE)=635.260 E(IMPR)=105.673 E(VDW )=623.671 E(ELEC)=-15478.659 | | E(HARM)=133.547 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13450.200 grad(E)=2.147 E(BOND)=304.419 E(ANGL)=230.376 | | E(DIHE)=634.103 E(IMPR)=105.193 E(VDW )=630.485 E(ELEC)=-15516.493 | | E(HARM)=151.536 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13450.560 grad(E)=2.407 E(BOND)=305.284 E(ANGL)=230.841 | | E(DIHE)=633.955 E(IMPR)=105.159 E(VDW )=631.455 E(ELEC)=-15521.575 | | E(HARM)=154.075 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=8.315 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13470.058 grad(E)=2.708 E(BOND)=308.429 E(ANGL)=231.194 | | E(DIHE)=632.997 E(IMPR)=103.518 E(VDW )=640.578 E(ELEC)=-15572.283 | | E(HARM)=175.017 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=8.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13471.161 grad(E)=2.151 E(BOND)=304.190 E(ANGL)=230.341 | | E(DIHE)=633.169 E(IMPR)=103.778 E(VDW )=638.782 E(ELEC)=-15562.734 | | E(HARM)=170.914 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=8.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13490.962 grad(E)=1.920 E(BOND)=308.576 E(ANGL)=228.935 | | E(DIHE)=632.300 E(IMPR)=102.212 E(VDW )=644.942 E(ELEC)=-15602.786 | | E(HARM)=184.267 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=8.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13491.801 grad(E)=2.338 E(BOND)=312.768 E(ANGL)=229.308 | | E(DIHE)=632.086 E(IMPR)=101.885 E(VDW )=646.578 E(ELEC)=-15612.931 | | E(HARM)=187.795 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=8.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13512.903 grad(E)=2.038 E(BOND)=319.355 E(ANGL)=228.039 | | E(DIHE)=631.002 E(IMPR)=99.941 E(VDW )=654.513 E(ELEC)=-15661.534 | | E(HARM)=204.882 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=8.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13512.912 grad(E)=2.080 E(BOND)=319.811 E(ANGL)=228.102 | | E(DIHE)=630.979 E(IMPR)=99.908 E(VDW )=654.694 E(ELEC)=-15662.585 | | E(HARM)=205.268 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=8.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13530.008 grad(E)=1.941 E(BOND)=321.176 E(ANGL)=229.897 | | E(DIHE)=630.018 E(IMPR)=98.956 E(VDW )=661.797 E(ELEC)=-15701.591 | | E(HARM)=218.559 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=8.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13530.018 grad(E)=1.989 E(BOND)=321.522 E(ANGL)=230.017 | | E(DIHE)=629.994 E(IMPR)=98.938 E(VDW )=661.986 E(ELEC)=-15702.586 | | E(HARM)=218.911 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=8.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13546.726 grad(E)=2.028 E(BOND)=324.066 E(ANGL)=235.064 | | E(DIHE)=628.865 E(IMPR)=98.601 E(VDW )=664.694 E(ELEC)=-15739.151 | | E(HARM)=230.593 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13546.804 grad(E)=2.171 E(BOND)=325.133 E(ANGL)=235.610 | | E(DIHE)=628.784 E(IMPR)=98.589 E(VDW )=664.913 E(ELEC)=-15741.832 | | E(HARM)=231.484 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=8.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13567.079 grad(E)=1.761 E(BOND)=322.063 E(ANGL)=241.518 | | E(DIHE)=627.324 E(IMPR)=99.002 E(VDW )=664.363 E(ELEC)=-15775.607 | | E(HARM)=243.676 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91889 -18.66497 -6.90526 velocity [A/ps] : 0.01212 -0.01230 -0.01405 ang. mom. [amu A/ps] : 65111.10758 -18039.04147 21400.87335 kin. ener. [Kcal/mol] : 0.13932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91889 -18.66497 -6.90526 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)=-12438.997 E(kin)=1371.758 temperature=97.832 | | Etotal =-13810.755 grad(E)=1.846 E(BOND)=322.063 E(ANGL)=241.518 | | E(DIHE)=627.324 E(IMPR)=99.002 E(VDW )=664.363 E(ELEC)=-15775.607 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11109.837 E(kin)=1230.720 temperature=87.773 | | Etotal =-12340.558 grad(E)=16.644 E(BOND)=736.093 E(ANGL)=559.309 | | E(DIHE)=633.147 E(IMPR)=123.230 E(VDW )=588.973 E(ELEC)=-15455.745 | | E(HARM)=459.473 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=10.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11609.376 E(kin)=1188.287 temperature=84.747 | | Etotal =-12797.663 grad(E)=13.774 E(BOND)=592.305 E(ANGL)=464.685 | | E(DIHE)=628.566 E(IMPR)=112.430 E(VDW )=679.902 E(ELEC)=-15632.514 | | E(HARM)=342.272 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=11.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=415.322 E(kin)=141.700 temperature=10.106 | | Etotal =337.170 grad(E)=2.400 E(BOND)=76.867 E(ANGL)=72.417 | | E(DIHE)=2.593 E(IMPR)=6.396 E(VDW )=47.350 E(ELEC)=110.722 | | E(HARM)=154.317 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=1.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11257.983 E(kin)=1396.965 temperature=99.629 | | Etotal =-12654.948 grad(E)=16.106 E(BOND)=589.769 E(ANGL)=556.254 | | E(DIHE)=635.714 E(IMPR)=125.194 E(VDW )=731.834 E(ELEC)=-15740.956 | | E(HARM)=433.336 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=11.745 | | 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)=-11149.495 E(kin)=1433.077 temperature=102.205 | | Etotal =-12582.571 grad(E)=15.133 E(BOND)=631.648 E(ANGL)=521.634 | | E(DIHE)=634.711 E(IMPR)=128.477 E(VDW )=673.337 E(ELEC)=-15648.983 | | E(HARM)=461.575 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=11.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.445 E(kin)=97.188 temperature=6.931 | | Etotal =112.173 grad(E)=1.559 E(BOND)=61.443 E(ANGL)=52.486 | | E(DIHE)=1.917 E(IMPR)=3.687 E(VDW )=42.008 E(ELEC)=97.686 | | E(HARM)=20.544 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=0.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11379.435 E(kin)=1310.682 temperature=93.476 | | Etotal =-12690.117 grad(E)=14.453 E(BOND)=611.976 E(ANGL)=493.159 | | E(DIHE)=631.639 E(IMPR)=120.454 E(VDW )=676.619 E(ELEC)=-15640.748 | | E(HARM)=401.923 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=11.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=374.826 E(kin)=172.461 temperature=12.300 | | Etotal =273.312 grad(E)=2.134 E(BOND)=72.311 E(ANGL)=69.356 | | E(DIHE)=3.826 E(IMPR)=9.572 E(VDW )=44.879 E(ELEC)=104.732 | | E(HARM)=125.205 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=1.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11267.719 E(kin)=1469.133 temperature=104.776 | | Etotal =-12736.852 grad(E)=14.020 E(BOND)=601.020 E(ANGL)=481.412 | | E(DIHE)=640.932 E(IMPR)=126.210 E(VDW )=641.096 E(ELEC)=-15669.475 | | E(HARM)=425.906 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=12.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11263.060 E(kin)=1405.713 temperature=100.253 | | Etotal =-12668.774 grad(E)=14.755 E(BOND)=622.492 E(ANGL)=520.781 | | E(DIHE)=639.725 E(IMPR)=121.961 E(VDW )=693.240 E(ELEC)=-15714.730 | | E(HARM)=430.311 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=13.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.623 E(kin)=77.361 temperature=5.517 | | Etotal =74.764 grad(E)=1.234 E(BOND)=56.276 E(ANGL)=37.556 | | E(DIHE)=2.503 E(IMPR)=1.643 E(VDW )=30.696 E(ELEC)=20.402 | | E(HARM)=5.180 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=0.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11340.644 E(kin)=1342.359 temperature=95.735 | | Etotal =-12683.003 grad(E)=14.554 E(BOND)=615.481 E(ANGL)=502.367 | | E(DIHE)=634.334 E(IMPR)=120.956 E(VDW )=682.160 E(ELEC)=-15665.409 | | E(HARM)=411.386 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=12.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=311.007 E(kin)=154.370 temperature=11.009 | | Etotal =227.517 grad(E)=1.888 E(BOND)=67.573 E(ANGL)=62.021 | | E(DIHE)=5.136 E(IMPR)=7.905 E(VDW )=41.451 E(ELEC)=93.100 | | E(HARM)=103.145 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.519 | | 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 460947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11303.894 E(kin)=1336.488 temperature=95.316 | | Etotal =-12640.382 grad(E)=15.376 E(BOND)=664.312 E(ANGL)=508.030 | | E(DIHE)=642.501 E(IMPR)=116.563 E(VDW )=706.749 E(ELEC)=-15720.228 | | E(HARM)=422.061 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=16.491 | | 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)=-11300.509 E(kin)=1406.644 temperature=100.320 | | Etotal =-12707.152 grad(E)=14.697 E(BOND)=608.400 E(ANGL)=502.533 | | E(DIHE)=644.252 E(IMPR)=122.126 E(VDW )=665.042 E(ELEC)=-15687.563 | | E(HARM)=420.774 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=13.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.856 E(kin)=55.702 temperature=3.973 | | Etotal =51.921 grad(E)=0.725 E(BOND)=40.163 E(ANGL)=23.646 | | E(DIHE)=3.011 E(IMPR)=3.358 E(VDW )=27.795 E(ELEC)=24.439 | | E(HARM)=6.214 E(CDIH)=0.865 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)=-11330.610 E(kin)=1358.430 temperature=96.881 | | Etotal =-12689.040 grad(E)=14.590 E(BOND)=613.711 E(ANGL)=502.408 | | E(DIHE)=636.814 E(IMPR)=121.249 E(VDW )=677.880 E(ELEC)=-15670.948 | | E(HARM)=413.733 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=12.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.955 E(kin)=139.367 temperature=9.939 | | Etotal =199.013 grad(E)=1.676 E(BOND)=61.946 E(ANGL)=54.997 | | E(DIHE)=6.364 E(IMPR)=7.067 E(VDW )=39.201 E(ELEC)=82.110 | | E(HARM)=89.472 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.91764 -18.66055 -6.90462 velocity [A/ps] : -0.00050 0.00148 -0.00549 ang. mom. [amu A/ps] : -87639.53298 -37312.72497 -44091.85429 kin. ener. [Kcal/mol] : 0.00916 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91764 -18.66055 -6.90462 velocity [A/ps] : 0.03862 0.00279 0.01891 ang. mom. [amu A/ps] : -24056.11181 -54714.37390-202338.95131 kin. ener. [Kcal/mol] : 0.52198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91764 -18.66055 -6.90462 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)=-10234.001 E(kin)=2828.443 temperature=201.720 | | Etotal =-13062.444 grad(E)=15.100 E(BOND)=664.312 E(ANGL)=508.030 | | E(DIHE)=642.501 E(IMPR)=116.563 E(VDW )=706.749 E(ELEC)=-15720.228 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=16.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8435.377 E(kin)=2679.479 temperature=191.096 | | Etotal =-11114.856 grad(E)=23.809 E(BOND)=1169.060 E(ANGL)=898.312 | | E(DIHE)=633.095 E(IMPR)=128.194 E(VDW )=593.233 E(ELEC)=-15386.464 | | E(HARM)=832.846 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=11.997 | | 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)=-9143.905 E(kin)=2510.991 temperature=179.080 | | Etotal =-11654.896 grad(E)=21.798 E(BOND)=1012.301 E(ANGL)=780.867 | | E(DIHE)=639.097 E(IMPR)=123.583 E(VDW )=698.123 E(ELEC)=-15575.156 | | E(HARM)=646.743 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=14.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=583.770 E(kin)=169.838 temperature=12.113 | | Etotal =488.398 grad(E)=1.819 E(BOND)=91.527 E(ANGL)=88.637 | | E(DIHE)=2.144 E(IMPR)=4.908 E(VDW )=64.452 E(ELEC)=127.917 | | E(HARM)=281.244 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=1.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8502.051 E(kin)=2859.022 temperature=203.901 | | Etotal =-11361.073 grad(E)=23.913 E(BOND)=1052.616 E(ANGL)=885.698 | | E(DIHE)=631.317 E(IMPR)=128.778 E(VDW )=823.691 E(ELEC)=-15642.461 | | E(HARM)=732.486 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=20.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8455.894 E(kin)=2821.260 temperature=201.208 | | Etotal =-11277.154 grad(E)=23.279 E(BOND)=1101.920 E(ANGL)=864.907 | | E(DIHE)=631.937 E(IMPR)=130.614 E(VDW )=706.375 E(ELEC)=-15510.427 | | E(HARM)=777.017 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=14.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.960 E(kin)=89.865 temperature=6.409 | | Etotal =89.810 grad(E)=0.896 E(BOND)=64.277 E(ANGL)=49.410 | | E(DIHE)=1.556 E(IMPR)=3.324 E(VDW )=73.537 E(ELEC)=88.727 | | E(HARM)=19.753 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=2.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8799.900 E(kin)=2666.126 temperature=190.144 | | Etotal =-11466.025 grad(E)=22.539 E(BOND)=1057.110 E(ANGL)=822.887 | | E(DIHE)=635.517 E(IMPR)=127.099 E(VDW )=702.249 E(ELEC)=-15542.792 | | E(HARM)=711.880 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=14.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=537.544 E(kin)=206.221 temperature=14.707 | | Etotal =398.712 grad(E)=1.614 E(BOND)=90.897 E(ANGL)=83.154 | | E(DIHE)=4.040 E(IMPR)=5.471 E(VDW )=69.267 E(ELEC)=114.739 | | E(HARM)=209.730 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=1.865 | | 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 461207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8486.318 E(kin)=2811.874 temperature=200.538 | | Etotal =-11298.191 grad(E)=22.886 E(BOND)=1089.268 E(ANGL)=830.744 | | E(DIHE)=648.098 E(IMPR)=131.964 E(VDW )=668.948 E(ELEC)=-15458.189 | | E(HARM)=764.966 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=19.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8515.841 E(kin)=2799.456 temperature=199.653 | | Etotal =-11315.297 grad(E)=23.137 E(BOND)=1089.476 E(ANGL)=848.218 | | E(DIHE)=642.625 E(IMPR)=128.757 E(VDW )=737.673 E(ELEC)=-15508.445 | | E(HARM)=724.524 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=16.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.196 E(kin)=71.392 temperature=5.092 | | Etotal =72.207 grad(E)=0.726 E(BOND)=53.384 E(ANGL)=37.170 | | E(DIHE)=4.683 E(IMPR)=4.177 E(VDW )=51.632 E(ELEC)=63.519 | | E(HARM)=21.174 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8705.213 E(kin)=2710.569 temperature=193.314 | | Etotal =-11415.782 grad(E)=22.738 E(BOND)=1067.899 E(ANGL)=831.330 | | E(DIHE)=637.886 E(IMPR)=127.651 E(VDW )=714.057 E(ELEC)=-15531.343 | | E(HARM)=716.095 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=15.423 | | 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 150 steps ----------------------- | E(kin)+E(total)=459.023 E(kin)=184.393 temperature=13.151 | | Etotal =335.809 grad(E)=1.411 E(BOND)=81.798 E(ANGL)=72.200 | | E(DIHE)=5.424 E(IMPR)=5.136 E(VDW )=66.076 E(ELEC)=101.901 | | E(HARM)=171.783 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=2.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8619.545 E(kin)=2883.289 temperature=205.632 | | Etotal =-11502.834 grad(E)=22.207 E(BOND)=1056.680 E(ANGL)=795.456 | | E(DIHE)=648.882 E(IMPR)=127.496 E(VDW )=721.992 E(ELEC)=-15559.830 | | E(HARM)=686.566 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=13.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8541.234 E(kin)=2828.667 temperature=201.736 | | Etotal =-11369.901 grad(E)=23.051 E(BOND)=1084.911 E(ANGL)=855.287 | | E(DIHE)=649.136 E(IMPR)=131.515 E(VDW )=692.370 E(ELEC)=-15544.117 | | E(HARM)=736.813 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=18.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.051 E(kin)=54.058 temperature=3.855 | | Etotal =68.880 grad(E)=0.479 E(BOND)=47.367 E(ANGL)=29.436 | | E(DIHE)=2.348 E(IMPR)=4.153 E(VDW )=21.022 E(ELEC)=35.728 | | E(HARM)=37.358 E(CDIH)=1.137 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)=-8664.219 E(kin)=2740.094 temperature=195.419 | | Etotal =-11404.312 grad(E)=22.816 E(BOND)=1072.152 E(ANGL)=837.319 | | E(DIHE)=640.699 E(IMPR)=128.617 E(VDW )=708.635 E(ELEC)=-15534.536 | | E(HARM)=721.274 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=16.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=404.314 E(kin)=169.842 temperature=12.113 | | Etotal =293.524 grad(E)=1.253 E(BOND)=75.056 E(ANGL)=65.068 | | E(DIHE)=6.868 E(IMPR)=5.186 E(VDW )=58.934 E(ELEC)=90.208 | | E(HARM)=150.205 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.91610 -18.66684 -6.90684 velocity [A/ps] : -0.03456 0.02055 -0.01757 ang. mom. [amu A/ps] : -60651.61790 71206.27111 -20766.45955 kin. ener. [Kcal/mol] : 0.54111 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91610 -18.66684 -6.90684 velocity [A/ps] : -0.00830 -0.01034 -0.00313 ang. mom. [amu A/ps] :-202188.92686-137558.93877-140945.42092 kin. ener. [Kcal/mol] : 0.05217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91610 -18.66684 -6.90684 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)=-7838.273 E(kin)=4351.128 temperature=310.316 | | Etotal =-12189.400 grad(E)=21.762 E(BOND)=1056.680 E(ANGL)=795.456 | | E(DIHE)=648.882 E(IMPR)=127.496 E(VDW )=721.992 E(ELEC)=-15559.830 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=13.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5585.834 E(kin)=4030.974 temperature=287.483 | | Etotal =-9616.808 grad(E)=29.758 E(BOND)=1731.005 E(ANGL)=1208.829 | | E(DIHE)=642.083 E(IMPR)=160.233 E(VDW )=597.485 E(ELEC)=-15125.865 | | E(HARM)=1141.582 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=18.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6519.606 E(kin)=3835.053 temperature=273.510 | | Etotal =-10354.659 grad(E)=27.703 E(BOND)=1471.685 E(ANGL)=1104.536 | | E(DIHE)=646.673 E(IMPR)=142.007 E(VDW )=702.185 E(ELEC)=-15345.055 | | E(HARM)=899.725 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=17.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=749.453 E(kin)=203.571 temperature=14.518 | | Etotal =652.625 grad(E)=1.691 E(BOND)=129.298 E(ANGL)=98.447 | | E(DIHE)=2.407 E(IMPR)=8.902 E(VDW )=77.307 E(ELEC)=175.109 | | E(HARM)=376.834 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5634.274 E(kin)=4207.640 temperature=300.082 | | Etotal =-9841.914 grad(E)=30.240 E(BOND)=1606.999 E(ANGL)=1254.154 | | E(DIHE)=645.779 E(IMPR)=148.720 E(VDW )=761.716 E(ELEC)=-15354.434 | | E(HARM)=1068.695 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=22.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5563.517 E(kin)=4220.522 temperature=301.001 | | Etotal =-9784.039 grad(E)=29.378 E(BOND)=1604.581 E(ANGL)=1213.077 | | E(DIHE)=644.443 E(IMPR)=156.415 E(VDW )=689.863 E(ELEC)=-15219.433 | | E(HARM)=1099.906 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=19.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.997 E(kin)=95.489 temperature=6.810 | | Etotal =101.315 grad(E)=0.781 E(BOND)=79.017 E(ANGL)=51.853 | | E(DIHE)=1.699 E(IMPR)=4.376 E(VDW )=39.222 E(ELEC)=91.778 | | E(HARM)=19.118 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=1.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6041.562 E(kin)=4027.787 temperature=287.256 | | Etotal =-10069.349 grad(E)=28.540 E(BOND)=1538.133 E(ANGL)=1158.806 | | E(DIHE)=645.558 E(IMPR)=149.211 E(VDW )=696.024 E(ELEC)=-15282.244 | | E(HARM)=999.815 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=714.035 E(kin)=249.853 temperature=17.819 | | Etotal =547.260 grad(E)=1.561 E(BOND)=126.080 E(ANGL)=95.580 | | E(DIHE)=2.363 E(IMPR)=10.055 E(VDW )=61.606 E(ELEC)=153.260 | | E(HARM)=284.961 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5728.824 E(kin)=4158.011 temperature=296.543 | | Etotal =-9886.835 grad(E)=29.316 E(BOND)=1543.123 E(ANGL)=1187.873 | | E(DIHE)=648.372 E(IMPR)=145.470 E(VDW )=631.150 E(ELEC)=-15112.554 | | E(HARM)=1046.940 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=17.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5725.820 E(kin)=4219.788 temperature=300.949 | | Etotal =-9945.609 grad(E)=29.082 E(BOND)=1574.152 E(ANGL)=1187.439 | | E(DIHE)=644.842 E(IMPR)=147.715 E(VDW )=725.027 E(ELEC)=-15270.994 | | E(HARM)=1019.383 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=19.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.158 E(kin)=84.319 temperature=6.013 | | Etotal =81.106 grad(E)=0.723 E(BOND)=65.865 E(ANGL)=47.611 | | E(DIHE)=2.587 E(IMPR)=6.364 E(VDW )=52.529 E(ELEC)=68.561 | | E(HARM)=18.043 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5936.315 E(kin)=4091.788 temperature=291.820 | | Etotal =-10028.102 grad(E)=28.721 E(BOND)=1550.140 E(ANGL)=1168.350 | | E(DIHE)=645.319 E(IMPR)=148.712 E(VDW )=705.692 E(ELEC)=-15278.494 | | E(HARM)=1006.338 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=18.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=602.030 E(kin)=228.428 temperature=16.291 | | Etotal =453.054 grad(E)=1.365 E(BOND)=111.049 E(ANGL)=83.834 | | E(DIHE)=2.463 E(IMPR)=9.022 E(VDW )=60.307 E(ELEC)=131.354 | | E(HARM)=233.086 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=3.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5732.219 E(kin)=4355.810 temperature=310.650 | | Etotal =-10088.028 grad(E)=28.212 E(BOND)=1549.758 E(ANGL)=1114.175 | | E(DIHE)=640.361 E(IMPR)=149.120 E(VDW )=694.531 E(ELEC)=-15269.014 | | E(HARM)=1002.922 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=22.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5690.121 E(kin)=4211.231 temperature=300.338 | | Etotal =-9901.352 grad(E)=29.131 E(BOND)=1583.723 E(ANGL)=1185.046 | | E(DIHE)=643.158 E(IMPR)=155.929 E(VDW )=676.932 E(ELEC)=-15228.809 | | E(HARM)=1055.972 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=19.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.943 E(kin)=75.029 temperature=5.351 | | Etotal =77.161 grad(E)=0.642 E(BOND)=61.886 E(ANGL)=47.220 | | E(DIHE)=4.165 E(IMPR)=3.837 E(VDW )=16.840 E(ELEC)=50.375 | | E(HARM)=19.920 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5874.766 E(kin)=4121.649 temperature=293.950 | | Etotal =-9996.415 grad(E)=28.823 E(BOND)=1558.535 E(ANGL)=1172.524 | | E(DIHE)=644.779 E(IMPR)=150.516 E(VDW )=698.502 E(ELEC)=-15266.073 | | E(HARM)=1018.746 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=18.974 | | 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 200 steps ----------------------- | E(kin)+E(total)=532.264 E(kin)=207.887 temperature=14.826 | | Etotal =398.051 grad(E)=1.238 E(BOND)=102.068 E(ANGL)=76.687 | | E(DIHE)=3.125 E(IMPR)=8.631 E(VDW )=54.348 E(ELEC)=118.481 | | E(HARM)=203.243 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.91263 -18.66197 -6.90649 velocity [A/ps] : 0.01854 -0.00354 -0.00953 ang. mom. [amu A/ps] : 25631.89536 -82090.67073-155092.62679 kin. ener. [Kcal/mol] : 0.12562 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91263 -18.66197 -6.90649 velocity [A/ps] : 0.01995 0.01356 0.01185 ang. mom. [amu A/ps] : 144221.94510-115008.28582 -55204.27157 kin. ener. [Kcal/mol] : 0.20295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91263 -18.66197 -6.90649 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)=-5521.915 E(kin)=5569.035 temperature=397.175 | | Etotal =-11090.950 grad(E)=27.746 E(BOND)=1549.758 E(ANGL)=1114.175 | | E(DIHE)=640.361 E(IMPR)=149.120 E(VDW )=694.531 E(ELEC)=-15269.014 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=22.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2707.186 E(kin)=5478.156 temperature=390.694 | | Etotal =-8185.343 grad(E)=34.650 E(BOND)=2128.881 E(ANGL)=1608.915 | | E(DIHE)=645.952 E(IMPR)=187.507 E(VDW )=570.656 E(ELEC)=-14910.993 | | E(HARM)=1549.634 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3892.527 E(kin)=5147.772 temperature=367.131 | | Etotal =-9040.299 grad(E)=32.570 E(BOND)=1952.029 E(ANGL)=1432.706 | | E(DIHE)=639.706 E(IMPR)=168.780 E(VDW )=697.910 E(ELEC)=-15143.292 | | E(HARM)=1180.768 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=21.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=928.191 E(kin)=217.272 temperature=15.495 | | Etotal =810.671 grad(E)=1.659 E(BOND)=152.607 E(ANGL)=109.648 | | E(DIHE)=4.763 E(IMPR)=13.104 E(VDW )=73.474 E(ELEC)=119.241 | | E(HARM)=524.022 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2817.420 E(kin)=5571.459 temperature=397.348 | | Etotal =-8388.879 grad(E)=34.624 E(BOND)=2107.500 E(ANGL)=1579.056 | | E(DIHE)=633.704 E(IMPR)=170.477 E(VDW )=758.171 E(ELEC)=-14974.218 | | E(HARM)=1314.426 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=16.519 | | 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)=-2776.979 E(kin)=5629.808 temperature=401.509 | | Etotal =-8406.787 grad(E)=34.263 E(BOND)=2112.906 E(ANGL)=1545.285 | | E(DIHE)=641.505 E(IMPR)=177.172 E(VDW )=648.331 E(ELEC)=-14906.631 | | E(HARM)=1344.263 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=21.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.189 E(kin)=69.712 temperature=4.972 | | Etotal =75.071 grad(E)=0.504 E(BOND)=55.979 E(ANGL)=47.448 | | E(DIHE)=7.774 E(IMPR)=5.125 E(VDW )=67.039 E(ELEC)=46.514 | | E(HARM)=56.348 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=2.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3334.753 E(kin)=5388.790 temperature=384.320 | | Etotal =-8723.543 grad(E)=33.416 E(BOND)=2032.467 E(ANGL)=1488.996 | | E(DIHE)=640.606 E(IMPR)=172.976 E(VDW )=673.120 E(ELEC)=-15024.962 | | E(HARM)=1262.515 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=21.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=861.999 E(kin)=290.040 temperature=20.685 | | Etotal =657.074 grad(E)=1.490 E(BOND)=140.291 E(ANGL)=101.516 | | E(DIHE)=6.509 E(IMPR)=10.798 E(VDW )=74.571 E(ELEC)=148.973 | | E(HARM)=381.536 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2804.970 E(kin)=5591.858 temperature=398.803 | | Etotal =-8396.829 grad(E)=34.029 E(BOND)=2139.619 E(ANGL)=1502.356 | | E(DIHE)=637.797 E(IMPR)=162.297 E(VDW )=652.339 E(ELEC)=-14884.834 | | E(HARM)=1363.598 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=21.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2809.399 E(kin)=5605.582 temperature=399.781 | | Etotal =-8414.981 grad(E)=34.167 E(BOND)=2100.456 E(ANGL)=1513.275 | | E(DIHE)=638.788 E(IMPR)=164.310 E(VDW )=687.824 E(ELEC)=-14878.417 | | E(HARM)=1325.755 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=23.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.644 E(kin)=64.004 temperature=4.565 | | Etotal =63.219 grad(E)=0.538 E(BOND)=44.693 E(ANGL)=39.204 | | E(DIHE)=2.833 E(IMPR)=4.128 E(VDW )=31.738 E(ELEC)=35.574 | | E(HARM)=22.733 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3159.635 E(kin)=5461.054 temperature=389.474 | | Etotal =-8620.689 grad(E)=33.666 E(BOND)=2055.130 E(ANGL)=1497.089 | | E(DIHE)=640.000 E(IMPR)=170.087 E(VDW )=678.022 E(ELEC)=-14976.113 | | E(HARM)=1283.595 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=22.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=746.140 E(kin)=260.560 temperature=18.583 | | Etotal =557.065 grad(E)=1.304 E(BOND)=121.713 E(ANGL)=86.681 | | E(DIHE)=5.626 E(IMPR)=10.005 E(VDW )=63.961 E(ELEC)=141.384 | | E(HARM)=313.221 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2939.412 E(kin)=5738.862 temperature=409.287 | | Etotal =-8678.274 grad(E)=33.204 E(BOND)=2047.666 E(ANGL)=1479.099 | | E(DIHE)=652.094 E(IMPR)=158.619 E(VDW )=733.598 E(ELEC)=-15019.630 | | E(HARM)=1233.788 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=26.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.296 E(kin)=5634.877 temperature=401.871 | | Etotal =-8492.173 grad(E)=34.073 E(BOND)=2099.707 E(ANGL)=1526.619 | | E(DIHE)=643.366 E(IMPR)=162.119 E(VDW )=678.027 E(ELEC)=-14955.668 | | E(HARM)=1321.750 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=23.113 | | 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)=49.926 E(kin)=59.165 temperature=4.220 | | Etotal =81.038 grad(E)=0.507 E(BOND)=47.893 E(ANGL)=39.135 | | E(DIHE)=2.813 E(IMPR)=4.362 E(VDW )=39.824 E(ELEC)=67.355 | | E(HARM)=44.684 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3084.050 E(kin)=5504.510 temperature=392.573 | | Etotal =-8588.560 grad(E)=33.768 E(BOND)=2066.275 E(ANGL)=1504.471 | | E(DIHE)=640.841 E(IMPR)=168.095 E(VDW )=678.023 E(ELEC)=-14971.002 | | E(HARM)=1293.134 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=22.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=659.777 E(kin)=239.706 temperature=17.095 | | Etotal =487.318 grad(E)=1.171 E(BOND)=109.803 E(ANGL)=78.623 | | E(DIHE)=5.277 E(IMPR)=9.578 E(VDW )=58.862 E(ELEC)=127.298 | | E(HARM)=272.677 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=3.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92079 -18.66570 -6.90740 velocity [A/ps] : -0.01167 -0.03470 0.04239 ang. mom. [amu A/ps] : 239307.33361-113601.48761 -25344.18862 kin. ener. [Kcal/mol] : 0.88169 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92079 -18.66570 -6.90740 velocity [A/ps] : 0.00688 -0.00036 -0.01071 ang. mom. [amu A/ps] : 114904.93334 -63679.64952 12727.93456 kin. ener. [Kcal/mol] : 0.04558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92079 -18.66570 -6.90740 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)=-2829.719 E(kin)=7082.343 temperature=505.102 | | Etotal =-9912.062 grad(E)=32.721 E(BOND)=2047.666 E(ANGL)=1479.099 | | E(DIHE)=652.094 E(IMPR)=158.619 E(VDW )=733.598 E(ELEC)=-15019.630 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=26.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=232.882 E(kin)=6827.903 temperature=486.955 | | Etotal =-6595.021 grad(E)=38.656 E(BOND)=2664.733 E(ANGL)=1906.839 | | E(DIHE)=669.435 E(IMPR)=188.545 E(VDW )=553.349 E(ELEC)=-14433.530 | | E(HARM)=1815.934 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=32.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1156.078 E(kin)=6503.903 temperature=463.848 | | Etotal =-7659.981 grad(E)=36.839 E(BOND)=2394.831 E(ANGL)=1781.213 | | E(DIHE)=653.092 E(IMPR)=172.384 E(VDW )=684.467 E(ELEC)=-14758.136 | | E(HARM)=1374.127 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=27.967 | | 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 50 steps ----------------------- | E(kin)+E(total)=1031.545 E(kin)=233.512 temperature=16.654 | | Etotal =957.281 grad(E)=1.580 E(BOND)=161.818 E(ANGL)=121.003 | | E(DIHE)=5.335 E(IMPR)=10.114 E(VDW )=95.887 E(ELEC)=206.630 | | E(HARM)=606.259 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=232.047 E(kin)=6966.361 temperature=496.830 | | Etotal =-6734.313 grad(E)=39.463 E(BOND)=2586.357 E(ANGL)=2006.859 | | E(DIHE)=652.167 E(IMPR)=185.086 E(VDW )=691.479 E(ELEC)=-14530.887 | | E(HARM)=1625.072 E(CDIH)=17.445 E(NCS )=0.000 E(NOE )=32.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=272.503 E(kin)=7017.217 temperature=500.457 | | Etotal =-6744.714 grad(E)=38.859 E(BOND)=2617.988 E(ANGL)=1920.692 | | E(DIHE)=664.711 E(IMPR)=185.622 E(VDW )=636.116 E(ELEC)=-14444.060 | | E(HARM)=1634.885 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=28.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.675 E(kin)=90.127 temperature=6.428 | | Etotal =96.758 grad(E)=0.643 E(BOND)=61.507 E(ANGL)=55.610 | | E(DIHE)=6.368 E(IMPR)=10.025 E(VDW )=56.304 E(ELEC)=59.026 | | E(HARM)=48.283 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=1.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-441.787 E(kin)=6760.560 temperature=482.153 | | Etotal =-7202.347 grad(E)=37.849 E(BOND)=2506.409 E(ANGL)=1850.952 | | E(DIHE)=658.902 E(IMPR)=179.003 E(VDW )=660.292 E(ELEC)=-14601.098 | | E(HARM)=1504.506 E(CDIH)=10.367 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1021.274 E(kin)=311.766 temperature=22.235 | | Etotal =819.941 grad(E)=1.573 E(BOND)=165.632 E(ANGL)=117.178 | | E(DIHE)=8.262 E(IMPR)=12.050 E(VDW )=82.260 E(ELEC)=218.520 | | E(HARM)=449.377 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=12.497 E(kin)=6969.274 temperature=497.038 | | Etotal =-6956.777 grad(E)=38.589 E(BOND)=2594.150 E(ANGL)=1910.334 | | E(DIHE)=659.054 E(IMPR)=176.615 E(VDW )=660.403 E(ELEC)=-14571.162 | | E(HARM)=1579.671 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=24.221 | | 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)=114.207 E(kin)=7045.735 temperature=502.491 | | Etotal =-6931.528 grad(E)=38.631 E(BOND)=2597.101 E(ANGL)=1883.004 | | E(DIHE)=654.425 E(IMPR)=174.978 E(VDW )=728.813 E(ELEC)=-14625.001 | | E(HARM)=1615.870 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=28.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.732 E(kin)=95.606 temperature=6.818 | | Etotal =116.086 grad(E)=0.725 E(BOND)=53.838 E(ANGL)=65.267 | | E(DIHE)=3.344 E(IMPR)=6.493 E(VDW )=31.750 E(ELEC)=56.332 | | E(HARM)=24.257 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-256.456 E(kin)=6855.618 temperature=488.932 | | Etotal =-7112.074 grad(E)=38.110 E(BOND)=2536.640 E(ANGL)=1861.636 | | E(DIHE)=657.409 E(IMPR)=177.661 E(VDW )=683.132 E(ELEC)=-14609.066 | | E(HARM)=1541.627 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=875.210 E(kin)=293.117 temperature=20.905 | | Etotal =684.830 grad(E)=1.400 E(BOND)=145.200 E(ANGL)=103.933 | | E(DIHE)=7.327 E(IMPR)=10.698 E(VDW )=76.750 E(ELEC)=181.710 | | E(HARM)=370.916 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=1.273 E(kin)=7129.009 temperature=508.430 | | Etotal =-7127.735 grad(E)=37.343 E(BOND)=2501.963 E(ANGL)=1783.148 | | E(DIHE)=648.188 E(IMPR)=178.262 E(VDW )=687.472 E(ELEC)=-14541.757 | | E(HARM)=1572.207 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=38.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=8.529 E(kin)=7015.430 temperature=500.330 | | Etotal =-7006.902 grad(E)=38.461 E(BOND)=2566.938 E(ANGL)=1878.899 | | E(DIHE)=647.434 E(IMPR)=176.769 E(VDW )=675.467 E(ELEC)=-14574.349 | | E(HARM)=1581.992 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=26.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.971 E(kin)=75.036 temperature=5.351 | | Etotal =75.482 grad(E)=0.578 E(BOND)=70.145 E(ANGL)=56.853 | | E(DIHE)=3.589 E(IMPR)=4.447 E(VDW )=13.921 E(ELEC)=41.985 | | E(HARM)=21.599 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-190.210 E(kin)=6895.571 temperature=491.781 | | Etotal =-7085.781 grad(E)=38.198 E(BOND)=2544.215 E(ANGL)=1865.952 | | E(DIHE)=654.916 E(IMPR)=177.438 E(VDW )=681.216 E(ELEC)=-14600.387 | | E(HARM)=1551.718 E(CDIH)=11.124 E(NCS )=0.000 E(NOE )=28.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=766.643 E(kin)=265.772 temperature=18.954 | | Etotal =596.023 grad(E)=1.256 E(BOND)=131.204 E(ANGL)=94.686 | | E(DIHE)=7.883 E(IMPR)=9.536 E(VDW )=66.913 E(ELEC)=159.470 | | E(HARM)=321.879 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=4.096 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.02626 0.01107 0.01879 ang. mom. [amu A/ps] :-126146.47117 -47704.90618 -39714.57299 kin. ener. [Kcal/mol] : 0.32748 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4704 SELRPN: 0 atoms have been selected out of 4704 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.05884 0.00275 -0.04478 ang. mom. [amu A/ps] :-215414.95103-264269.63864 262576.70016 kin. ener. [Kcal/mol] : 1.53886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 461871 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)=-402.452 E(kin)=7001.114 temperature=499.308 | | Etotal =-7403.566 grad(E)=36.916 E(BOND)=2501.963 E(ANGL)=1783.148 | | E(DIHE)=1944.565 E(IMPR)=178.262 E(VDW )=687.472 E(ELEC)=-14541.757 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=38.071 | | 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 461766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-64.791 E(kin)=7088.412 temperature=505.534 | | Etotal =-7153.203 grad(E)=37.747 E(BOND)=2425.016 E(ANGL)=2052.601 | | E(DIHE)=1668.124 E(IMPR)=210.597 E(VDW )=476.984 E(ELEC)=-14037.269 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=30.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-145.647 E(kin)=6972.377 temperature=497.259 | | Etotal =-7118.024 grad(E)=37.771 E(BOND)=2469.445 E(ANGL)=1990.306 | | E(DIHE)=1772.703 E(IMPR)=201.292 E(VDW )=693.194 E(ELEC)=-14291.449 | | E(HARM)=0.000 E(CDIH)=14.281 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.378 E(kin)=102.343 temperature=7.299 | | Etotal =158.620 grad(E)=0.554 E(BOND)=65.752 E(ANGL)=88.208 | | E(DIHE)=76.033 E(IMPR)=10.531 E(VDW )=112.293 E(ELEC)=182.306 | | E(HARM)=0.000 E(CDIH)=3.823 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 | ------------------------------------------------------------------------------- NBONDS: found 461987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-422.601 E(kin)=7084.593 temperature=505.262 | | Etotal =-7507.194 grad(E)=37.836 E(BOND)=2397.365 E(ANGL)=2047.138 | | E(DIHE)=1530.730 E(IMPR)=200.206 E(VDW )=416.101 E(ELEC)=-14145.381 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=38.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-299.887 E(kin)=7057.464 temperature=503.327 | | Etotal =-7357.352 grad(E)=37.490 E(BOND)=2423.346 E(ANGL)=2028.326 | | E(DIHE)=1584.118 E(IMPR)=209.341 E(VDW )=362.209 E(ELEC)=-14014.848 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=36.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.026 E(kin)=73.896 temperature=5.270 | | Etotal =109.331 grad(E)=0.478 E(BOND)=56.968 E(ANGL)=51.112 | | E(DIHE)=41.177 E(IMPR)=7.083 E(VDW )=43.810 E(ELEC)=61.493 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-222.767 E(kin)=7014.921 temperature=500.293 | | Etotal =-7237.688 grad(E)=37.631 E(BOND)=2446.396 E(ANGL)=2009.316 | | E(DIHE)=1678.410 E(IMPR)=205.316 E(VDW )=527.701 E(ELEC)=-14153.148 | | E(HARM)=0.000 E(CDIH)=14.056 E(NCS )=0.000 E(NOE )=34.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.902 E(kin)=98.880 temperature=7.052 | | Etotal =181.318 grad(E)=0.536 E(BOND)=65.693 E(ANGL)=74.552 | | E(DIHE)=112.380 E(IMPR)=9.835 E(VDW )=186.151 E(ELEC)=193.999 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-665.965 E(kin)=7082.569 temperature=505.118 | | Etotal =-7748.535 grad(E)=37.288 E(BOND)=2298.543 E(ANGL)=2029.698 | | E(DIHE)=1534.596 E(IMPR)=205.213 E(VDW )=368.029 E(ELEC)=-14237.377 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=37.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-624.080 E(kin)=7040.638 temperature=502.127 | | Etotal =-7664.718 grad(E)=36.987 E(BOND)=2364.147 E(ANGL)=2022.911 | | E(DIHE)=1537.991 E(IMPR)=208.276 E(VDW )=363.634 E(ELEC)=-14211.473 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=37.861 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.619 E(kin)=77.580 temperature=5.533 | | Etotal =78.226 grad(E)=0.491 E(BOND)=52.972 E(ANGL)=55.032 | | E(DIHE)=10.265 E(IMPR)=5.572 E(VDW )=21.611 E(ELEC)=29.667 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-356.538 E(kin)=7023.493 temperature=500.905 | | Etotal =-7380.031 grad(E)=37.416 E(BOND)=2418.979 E(ANGL)=2013.848 | | E(DIHE)=1631.604 E(IMPR)=206.303 E(VDW )=473.012 E(ELEC)=-14172.590 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=35.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.618 E(kin)=93.120 temperature=6.641 | | Etotal =253.930 grad(E)=0.603 E(BOND)=72.909 E(ANGL)=68.963 | | E(DIHE)=113.298 E(IMPR)=8.762 E(VDW )=170.994 E(ELEC)=161.678 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-851.027 E(kin)=7027.761 temperature=501.209 | | Etotal =-7878.788 grad(E)=36.827 E(BOND)=2293.160 E(ANGL)=2122.873 | | E(DIHE)=1529.270 E(IMPR)=215.005 E(VDW )=473.927 E(ELEC)=-14572.956 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=43.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-782.943 E(kin)=7031.982 temperature=501.510 | | Etotal =-7814.925 grad(E)=36.827 E(BOND)=2337.450 E(ANGL)=2063.027 | | E(DIHE)=1535.513 E(IMPR)=206.913 E(VDW )=411.774 E(ELEC)=-14424.958 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=39.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.712 E(kin)=72.079 temperature=5.141 | | Etotal =107.211 grad(E)=0.510 E(BOND)=48.966 E(ANGL)=63.489 | | E(DIHE)=7.327 E(IMPR)=6.872 E(VDW )=48.819 E(ELEC)=131.504 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-463.139 E(kin)=7025.615 temperature=501.056 | | Etotal =-7488.755 grad(E)=37.269 E(BOND)=2398.597 E(ANGL)=2026.143 | | E(DIHE)=1607.581 E(IMPR)=206.455 E(VDW )=457.702 E(ELEC)=-14235.682 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=36.472 | | 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 200 steps ----------------------- | E(kin)+E(total)=274.566 E(kin)=88.408 temperature=6.305 | | Etotal =294.442 grad(E)=0.635 E(BOND)=76.371 E(ANGL)=70.909 | | E(DIHE)=106.639 E(IMPR)=8.334 E(VDW )=152.408 E(ELEC)=189.393 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=6.247 | | 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 473317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1021.083 E(kin)=7043.074 temperature=502.301 | | Etotal =-8064.157 grad(E)=36.514 E(BOND)=2320.478 E(ANGL)=2020.137 | | E(DIHE)=1531.667 E(IMPR)=223.553 E(VDW )=538.066 E(ELEC)=-14750.153 | | E(HARM)=0.000 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=36.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-946.178 E(kin)=7030.977 temperature=501.438 | | Etotal =-7977.156 grad(E)=36.680 E(BOND)=2327.820 E(ANGL)=2071.924 | | E(DIHE)=1531.879 E(IMPR)=226.922 E(VDW )=467.645 E(ELEC)=-14657.461 | | E(HARM)=0.000 E(CDIH)=16.503 E(NCS )=0.000 E(NOE )=37.612 | | 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)=62.305 E(kin)=47.171 temperature=3.364 | | Etotal =77.397 grad(E)=0.383 E(BOND)=43.704 E(ANGL)=37.082 | | E(DIHE)=6.294 E(IMPR)=4.953 E(VDW )=39.939 E(ELEC)=83.895 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=5.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-559.747 E(kin)=7026.688 temperature=501.132 | | Etotal =-7586.435 grad(E)=37.151 E(BOND)=2384.442 E(ANGL)=2035.299 | | E(DIHE)=1592.441 E(IMPR)=210.549 E(VDW )=459.691 E(ELEC)=-14320.038 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=36.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=313.716 E(kin)=81.868 temperature=5.839 | | Etotal =329.728 grad(E)=0.638 E(BOND)=76.482 E(ANGL)=68.065 | | E(DIHE)=100.112 E(IMPR)=11.291 E(VDW )=137.541 E(ELEC)=242.007 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=6.078 | | 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 480557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1182.750 E(kin)=7048.244 temperature=502.670 | | Etotal =-8230.994 grad(E)=36.096 E(BOND)=2317.180 E(ANGL)=1977.105 | | E(DIHE)=1530.650 E(IMPR)=232.964 E(VDW )=606.232 E(ELEC)=-14932.674 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=24.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1054.302 E(kin)=7030.241 temperature=501.386 | | Etotal =-8084.543 grad(E)=36.626 E(BOND)=2320.339 E(ANGL)=2059.599 | | E(DIHE)=1534.100 E(IMPR)=224.677 E(VDW )=534.745 E(ELEC)=-14812.621 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=37.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.100 E(kin)=52.482 temperature=3.743 | | Etotal =89.078 grad(E)=0.414 E(BOND)=36.523 E(ANGL)=46.217 | | E(DIHE)=4.465 E(IMPR)=6.183 E(VDW )=22.119 E(ELEC)=42.406 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=7.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-642.173 E(kin)=7027.280 temperature=501.175 | | Etotal =-7669.453 grad(E)=37.064 E(BOND)=2373.758 E(ANGL)=2039.349 | | E(DIHE)=1582.717 E(IMPR)=212.903 E(VDW )=472.200 E(ELEC)=-14402.135 | | E(HARM)=0.000 E(CDIH)=14.985 E(NCS )=0.000 E(NOE )=36.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=341.391 E(kin)=77.757 temperature=5.545 | | Etotal =355.504 grad(E)=0.637 E(BOND)=75.284 E(ANGL)=65.565 | | E(DIHE)=93.958 E(IMPR)=11.846 E(VDW )=128.951 E(ELEC)=287.759 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=6.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1190.729 E(kin)=6996.684 temperature=498.993 | | Etotal =-8187.413 grad(E)=36.341 E(BOND)=2386.139 E(ANGL)=2005.614 | | E(DIHE)=1557.520 E(IMPR)=223.600 E(VDW )=485.406 E(ELEC)=-14895.360 | | E(HARM)=0.000 E(CDIH)=10.476 E(NCS )=0.000 E(NOE )=39.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1179.155 E(kin)=7011.021 temperature=500.015 | | Etotal =-8190.175 grad(E)=36.447 E(BOND)=2306.931 E(ANGL)=2066.961 | | E(DIHE)=1542.046 E(IMPR)=235.774 E(VDW )=518.100 E(ELEC)=-14908.059 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=33.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.769 E(kin)=49.956 temperature=3.563 | | Etotal =55.793 grad(E)=0.340 E(BOND)=43.609 E(ANGL)=27.470 | | E(DIHE)=12.087 E(IMPR)=3.510 E(VDW )=42.202 E(ELEC)=26.097 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=7.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-718.884 E(kin)=7024.957 temperature=501.009 | | Etotal =-7743.842 grad(E)=36.975 E(BOND)=2364.211 E(ANGL)=2043.293 | | E(DIHE)=1576.907 E(IMPR)=216.171 E(VDW )=478.757 E(ELEC)=-14474.410 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=36.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=367.876 E(kin)=74.641 temperature=5.323 | | Etotal =376.796 grad(E)=0.641 E(BOND)=75.343 E(ANGL)=62.336 | | E(DIHE)=88.263 E(IMPR)=13.642 E(VDW )=121.513 E(ELEC)=320.024 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1273.812 E(kin)=7001.487 temperature=499.335 | | Etotal =-8275.299 grad(E)=36.554 E(BOND)=2369.781 E(ANGL)=2021.281 | | E(DIHE)=1571.592 E(IMPR)=214.387 E(VDW )=407.345 E(ELEC)=-14917.437 | | E(HARM)=0.000 E(CDIH)=18.775 E(NCS )=0.000 E(NOE )=38.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1232.472 E(kin)=7021.850 temperature=500.787 | | Etotal =-8254.322 grad(E)=36.403 E(BOND)=2296.164 E(ANGL)=2026.607 | | E(DIHE)=1564.136 E(IMPR)=222.698 E(VDW )=447.117 E(ELEC)=-14868.674 | | E(HARM)=0.000 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=41.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.060 E(kin)=33.527 temperature=2.391 | | Etotal =53.116 grad(E)=0.220 E(BOND)=38.848 E(ANGL)=35.233 | | E(DIHE)=7.767 E(IMPR)=8.460 E(VDW )=27.630 E(ELEC)=38.054 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-783.083 E(kin)=7024.569 temperature=500.981 | | Etotal =-7807.652 grad(E)=36.904 E(BOND)=2355.705 E(ANGL)=2041.208 | | E(DIHE)=1575.311 E(IMPR)=216.987 E(VDW )=474.802 E(ELEC)=-14523.693 | | E(HARM)=0.000 E(CDIH)=15.027 E(NCS )=0.000 E(NOE )=37.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=384.069 E(kin)=70.827 temperature=5.051 | | Etotal =391.258 grad(E)=0.634 E(BOND)=75.247 E(ANGL)=59.880 | | E(DIHE)=82.716 E(IMPR)=13.283 E(VDW )=114.563 E(ELEC)=326.797 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=7.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1356.177 E(kin)=7064.630 temperature=503.838 | | Etotal =-8420.807 grad(E)=35.986 E(BOND)=2286.635 E(ANGL)=2024.885 | | E(DIHE)=1564.357 E(IMPR)=219.149 E(VDW )=495.041 E(ELEC)=-15065.475 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=37.737 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1331.458 E(kin)=7021.507 temperature=500.763 | | Etotal =-8352.966 grad(E)=36.252 E(BOND)=2279.564 E(ANGL)=2038.985 | | E(DIHE)=1558.993 E(IMPR)=226.090 E(VDW )=434.542 E(ELEC)=-14945.241 | | E(HARM)=0.000 E(CDIH)=17.726 E(NCS )=0.000 E(NOE )=36.375 | | 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)=24.047 E(kin)=41.767 temperature=2.979 | | Etotal =42.882 grad(E)=0.274 E(BOND)=44.141 E(ANGL)=25.855 | | E(DIHE)=9.302 E(IMPR)=7.063 E(VDW )=28.247 E(ELEC)=54.131 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-844.014 E(kin)=7024.229 temperature=500.957 | | Etotal =-7868.242 grad(E)=36.831 E(BOND)=2347.245 E(ANGL)=2040.961 | | E(DIHE)=1573.498 E(IMPR)=217.998 E(VDW )=470.329 E(ELEC)=-14570.531 | | E(HARM)=0.000 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=36.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=401.103 E(kin)=68.219 temperature=4.865 | | Etotal =406.999 grad(E)=0.638 E(BOND)=76.302 E(ANGL)=57.114 | | E(DIHE)=78.215 E(IMPR)=13.060 E(VDW )=109.156 E(ELEC)=335.867 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=7.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1349.826 E(kin)=6953.922 temperature=495.943 | | Etotal =-8303.748 grad(E)=36.768 E(BOND)=2401.298 E(ANGL)=2009.748 | | E(DIHE)=1536.509 E(IMPR)=215.316 E(VDW )=403.627 E(ELEC)=-14926.663 | | E(HARM)=0.000 E(CDIH)=19.805 E(NCS )=0.000 E(NOE )=36.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1384.596 E(kin)=7009.592 temperature=499.913 | | Etotal =-8394.188 grad(E)=36.163 E(BOND)=2279.861 E(ANGL)=2007.420 | | E(DIHE)=1549.830 E(IMPR)=224.363 E(VDW )=459.114 E(ELEC)=-14964.428 | | E(HARM)=0.000 E(CDIH)=14.841 E(NCS )=0.000 E(NOE )=34.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.927 E(kin)=33.713 temperature=2.404 | | Etotal =35.942 grad(E)=0.165 E(BOND)=39.419 E(ANGL)=34.867 | | E(DIHE)=7.411 E(IMPR)=8.894 E(VDW )=43.580 E(ELEC)=54.065 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-898.072 E(kin)=7022.765 temperature=500.853 | | Etotal =-7920.837 grad(E)=36.765 E(BOND)=2340.507 E(ANGL)=2037.607 | | E(DIHE)=1571.131 E(IMPR)=218.635 E(VDW )=469.207 E(ELEC)=-14609.921 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=36.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=413.676 E(kin)=65.737 temperature=4.688 | | Etotal =417.262 grad(E)=0.640 E(BOND)=76.183 E(ANGL)=56.202 | | E(DIHE)=74.577 E(IMPR)=12.848 E(VDW )=104.522 E(ELEC)=340.267 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=6.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1351.912 E(kin)=7002.326 temperature=499.395 | | Etotal =-8354.238 grad(E)=36.657 E(BOND)=2317.400 E(ANGL)=2047.609 | | E(DIHE)=1547.534 E(IMPR)=229.966 E(VDW )=318.411 E(ELEC)=-14874.519 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=46.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1372.105 E(kin)=7012.212 temperature=500.100 | | Etotal =-8384.317 grad(E)=36.185 E(BOND)=2272.380 E(ANGL)=2054.952 | | E(DIHE)=1534.057 E(IMPR)=220.229 E(VDW )=353.021 E(ELEC)=-14874.728 | | E(HARM)=0.000 E(CDIH)=15.742 E(NCS )=0.000 E(NOE )=40.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.535 E(kin)=39.534 temperature=2.819 | | Etotal =42.126 grad(E)=0.345 E(BOND)=39.390 E(ANGL)=28.064 | | E(DIHE)=7.532 E(IMPR)=4.458 E(VDW )=26.106 E(ELEC)=34.446 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=4.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-941.166 E(kin)=7021.806 temperature=500.784 | | Etotal =-7962.971 grad(E)=36.712 E(BOND)=2334.313 E(ANGL)=2039.183 | | E(DIHE)=1567.760 E(IMPR)=218.779 E(VDW )=458.645 E(ELEC)=-14633.994 | | E(HARM)=0.000 E(CDIH)=15.321 E(NCS )=0.000 E(NOE )=37.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=417.326 E(kin)=63.873 temperature=4.555 | | Etotal =419.755 grad(E)=0.641 E(BOND)=76.163 E(ANGL)=54.479 | | E(DIHE)=71.937 E(IMPR)=12.332 E(VDW )=105.400 E(ELEC)=333.406 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1518.060 E(kin)=7025.399 temperature=501.040 | | Etotal =-8543.459 grad(E)=36.029 E(BOND)=2271.873 E(ANGL)=1992.583 | | E(DIHE)=1519.117 E(IMPR)=210.701 E(VDW )=445.000 E(ELEC)=-15037.733 | | E(HARM)=0.000 E(CDIH)=15.814 E(NCS )=0.000 E(NOE )=39.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.777 E(kin)=7031.291 temperature=501.461 | | Etotal =-8419.068 grad(E)=36.154 E(BOND)=2271.540 E(ANGL)=2023.892 | | E(DIHE)=1540.740 E(IMPR)=218.907 E(VDW )=350.655 E(ELEC)=-14879.337 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=39.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.814 E(kin)=52.305 temperature=3.730 | | Etotal =91.145 grad(E)=0.336 E(BOND)=39.230 E(ANGL)=40.167 | | E(DIHE)=10.396 E(IMPR)=10.579 E(VDW )=44.518 E(ELEC)=88.981 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=5.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-978.383 E(kin)=7022.596 temperature=500.841 | | Etotal =-8000.979 grad(E)=36.665 E(BOND)=2329.082 E(ANGL)=2037.909 | | E(DIHE)=1565.509 E(IMPR)=218.790 E(VDW )=449.646 E(ELEC)=-14654.440 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=37.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=418.572 E(kin)=63.045 temperature=4.496 | | Etotal =422.013 grad(E)=0.640 E(BOND)=75.807 E(ANGL)=53.600 | | E(DIHE)=69.343 E(IMPR)=12.196 E(VDW )=106.016 E(ELEC)=327.344 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=6.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1626.977 E(kin)=7025.641 temperature=501.058 | | Etotal =-8652.618 grad(E)=35.773 E(BOND)=2278.841 E(ANGL)=1968.250 | | E(DIHE)=1505.370 E(IMPR)=218.174 E(VDW )=456.429 E(ELEC)=-15128.081 | | E(HARM)=0.000 E(CDIH)=20.403 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)=-1619.836 E(kin)=7023.410 temperature=500.899 | | Etotal =-8643.247 grad(E)=35.940 E(BOND)=2259.448 E(ANGL)=1994.037 | | E(DIHE)=1519.391 E(IMPR)=214.263 E(VDW )=441.848 E(ELEC)=-15118.139 | | E(HARM)=0.000 E(CDIH)=12.308 E(NCS )=0.000 E(NOE )=33.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.019 E(kin)=42.599 temperature=3.038 | | Etotal =47.321 grad(E)=0.232 E(BOND)=41.275 E(ANGL)=30.173 | | E(DIHE)=8.147 E(IMPR)=5.214 E(VDW )=9.791 E(ELEC)=34.283 | | E(HARM)=0.000 E(CDIH)=3.805 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 650 steps ----------------------------- | E(kin)+E(total)=-1027.726 E(kin)=7022.659 temperature=500.845 | | Etotal =-8050.385 grad(E)=36.610 E(BOND)=2323.726 E(ANGL)=2034.534 | | E(DIHE)=1561.961 E(IMPR)=218.442 E(VDW )=449.046 E(ELEC)=-14690.109 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=36.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=437.132 E(kin)=61.714 temperature=4.401 | | Etotal =440.293 grad(E)=0.648 E(BOND)=76.026 E(ANGL)=53.466 | | E(DIHE)=67.784 E(IMPR)=11.868 E(VDW )=101.915 E(ELEC)=338.037 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=6.600 | | 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 531487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1700.674 E(kin)=7062.128 temperature=503.660 | | Etotal =-8762.801 grad(E)=35.283 E(BOND)=2190.963 E(ANGL)=1969.531 | | E(DIHE)=1517.665 E(IMPR)=209.960 E(VDW )=443.940 E(ELEC)=-15145.140 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=38.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.726 E(kin)=7020.531 temperature=500.693 | | Etotal =-8689.257 grad(E)=35.826 E(BOND)=2249.939 E(ANGL)=2034.939 | | E(DIHE)=1499.287 E(IMPR)=221.140 E(VDW )=477.278 E(ELEC)=-15214.580 | | E(HARM)=0.000 E(CDIH)=12.695 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.918 E(kin)=56.103 temperature=4.001 | | Etotal =65.833 grad(E)=0.408 E(BOND)=54.182 E(ANGL)=29.935 | | E(DIHE)=10.322 E(IMPR)=7.353 E(VDW )=33.748 E(ELEC)=45.116 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=6.499 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1073.512 E(kin)=7022.507 temperature=500.834 | | Etotal =-8096.018 grad(E)=36.554 E(BOND)=2318.455 E(ANGL)=2034.563 | | E(DIHE)=1557.484 E(IMPR)=218.635 E(VDW )=451.062 E(ELEC)=-14727.571 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=36.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=452.538 E(kin)=61.332 temperature=4.374 | | Etotal =455.403 grad(E)=0.665 E(BOND)=77.058 E(ANGL)=52.139 | | E(DIHE)=67.340 E(IMPR)=11.624 E(VDW )=98.888 E(ELEC)=352.841 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1673.839 E(kin)=7033.362 temperature=501.608 | | Etotal =-8707.200 grad(E)=35.531 E(BOND)=2245.243 E(ANGL)=1953.762 | | E(DIHE)=1503.915 E(IMPR)=254.064 E(VDW )=465.414 E(ELEC)=-15185.120 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=43.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.911 E(kin)=7006.735 temperature=499.709 | | Etotal =-8697.646 grad(E)=35.796 E(BOND)=2258.462 E(ANGL)=1997.043 | | E(DIHE)=1510.202 E(IMPR)=233.946 E(VDW )=478.560 E(ELEC)=-15224.720 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=34.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.205 E(kin)=62.129 temperature=4.431 | | Etotal =66.569 grad(E)=0.401 E(BOND)=51.912 E(ANGL)=40.119 | | E(DIHE)=5.083 E(IMPR)=9.940 E(VDW )=23.999 E(ELEC)=32.178 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1114.672 E(kin)=7021.455 temperature=500.759 | | Etotal =-8136.127 grad(E)=36.503 E(BOND)=2314.456 E(ANGL)=2032.062 | | E(DIHE)=1554.332 E(IMPR)=219.655 E(VDW )=452.896 E(ELEC)=-14760.714 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=36.314 | | 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 750 steps ----------------------- | E(kin)+E(total)=463.586 E(kin)=61.512 temperature=4.387 | | Etotal =465.170 grad(E)=0.678 E(BOND)=77.108 E(ANGL)=52.270 | | E(DIHE)=66.130 E(IMPR)=12.136 E(VDW )=95.981 E(ELEC)=362.829 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1718.525 E(kin)=6999.445 temperature=499.189 | | Etotal =-8717.970 grad(E)=35.535 E(BOND)=2180.663 E(ANGL)=1980.763 | | E(DIHE)=1509.612 E(IMPR)=236.228 E(VDW )=420.014 E(ELEC)=-15083.082 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1670.019 E(kin)=7017.239 temperature=500.459 | | Etotal =-8687.258 grad(E)=35.777 E(BOND)=2240.414 E(ANGL)=1987.217 | | E(DIHE)=1493.741 E(IMPR)=240.176 E(VDW )=399.876 E(ELEC)=-15093.437 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.798 E(kin)=62.913 temperature=4.487 | | Etotal =74.073 grad(E)=0.356 E(BOND)=58.343 E(ANGL)=26.061 | | E(DIHE)=12.210 E(IMPR)=10.916 E(VDW )=18.341 E(ELEC)=39.380 | | E(HARM)=0.000 E(CDIH)=2.829 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1149.381 E(kin)=7021.192 temperature=500.740 | | Etotal =-8170.572 grad(E)=36.458 E(BOND)=2309.828 E(ANGL)=2029.259 | | E(DIHE)=1550.545 E(IMPR)=220.938 E(VDW )=449.582 E(ELEC)=-14781.509 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=36.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=468.680 E(kin)=61.609 temperature=4.394 | | Etotal =470.106 grad(E)=0.685 E(BOND)=78.154 E(ANGL)=52.170 | | E(DIHE)=65.759 E(IMPR)=13.046 E(VDW )=93.927 E(ELEC)=360.556 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1800.342 E(kin)=7020.383 temperature=500.683 | | Etotal =-8820.725 grad(E)=35.702 E(BOND)=2200.517 E(ANGL)=1983.603 | | E(DIHE)=1485.581 E(IMPR)=236.868 E(VDW )=326.357 E(ELEC)=-15101.195 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1666.958 E(kin)=7022.075 temperature=500.803 | | Etotal =-8689.033 grad(E)=35.745 E(BOND)=2244.121 E(ANGL)=2016.257 | | E(DIHE)=1497.446 E(IMPR)=233.147 E(VDW )=374.970 E(ELEC)=-15103.222 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=33.614 | | 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)=51.889 E(kin)=65.416 temperature=4.665 | | Etotal =89.870 grad(E)=0.219 E(BOND)=48.436 E(ANGL)=37.969 | | E(DIHE)=13.232 E(IMPR)=4.223 E(VDW )=30.820 E(ELEC)=34.403 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=3.656 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1179.826 E(kin)=7021.244 temperature=500.744 | | Etotal =-8201.070 grad(E)=36.416 E(BOND)=2305.963 E(ANGL)=2028.494 | | E(DIHE)=1547.422 E(IMPR)=221.656 E(VDW )=445.193 E(ELEC)=-14800.434 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=35.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=470.881 E(kin)=61.839 temperature=4.410 | | Etotal =472.606 grad(E)=0.688 E(BOND)=78.267 E(ANGL)=51.534 | | E(DIHE)=65.087 E(IMPR)=13.019 E(VDW )=93.099 E(ELEC)=357.985 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=6.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1600.647 E(kin)=6999.177 temperature=499.170 | | Etotal =-8599.824 grad(E)=35.625 E(BOND)=2167.808 E(ANGL)=2044.647 | | E(DIHE)=1512.578 E(IMPR)=250.032 E(VDW )=269.393 E(ELEC)=-14884.711 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=30.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1751.559 E(kin)=6985.123 temperature=498.168 | | Etotal =-8736.681 grad(E)=35.603 E(BOND)=2225.260 E(ANGL)=2009.761 | | E(DIHE)=1506.985 E(IMPR)=236.575 E(VDW )=317.921 E(ELEC)=-15083.508 | | E(HARM)=0.000 E(CDIH)=13.792 E(NCS )=0.000 E(NOE )=36.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.173 E(kin)=59.569 temperature=4.248 | | Etotal =94.415 grad(E)=0.240 E(BOND)=52.987 E(ANGL)=28.283 | | E(DIHE)=11.285 E(IMPR)=6.081 E(VDW )=32.362 E(ELEC)=105.634 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=8.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1211.589 E(kin)=7019.237 temperature=500.601 | | Etotal =-8230.826 grad(E)=36.371 E(BOND)=2301.480 E(ANGL)=2027.454 | | E(DIHE)=1545.175 E(IMPR)=222.485 E(VDW )=438.122 E(ELEC)=-14816.160 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=35.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=476.196 E(kin)=62.268 temperature=4.441 | | Etotal =475.915 grad(E)=0.696 E(BOND)=79.267 E(ANGL)=50.705 | | E(DIHE)=63.983 E(IMPR)=13.184 E(VDW )=95.363 E(ELEC)=354.765 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1564.990 E(kin)=6982.544 temperature=497.984 | | Etotal =-8547.535 grad(E)=35.893 E(BOND)=2213.881 E(ANGL)=1993.612 | | E(DIHE)=1483.831 E(IMPR)=217.278 E(VDW )=256.530 E(ELEC)=-14759.965 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=33.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1566.621 E(kin)=7005.734 temperature=499.638 | | Etotal =-8572.355 grad(E)=35.821 E(BOND)=2233.378 E(ANGL)=2026.003 | | E(DIHE)=1500.742 E(IMPR)=231.026 E(VDW )=233.311 E(ELEC)=-14848.489 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=39.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.297 E(kin)=47.999 temperature=3.423 | | Etotal =47.184 grad(E)=0.206 E(BOND)=55.253 E(ANGL)=29.289 | | E(DIHE)=10.439 E(IMPR)=17.010 E(VDW )=17.227 E(ELEC)=36.542 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=7.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1230.275 E(kin)=7018.526 temperature=500.550 | | Etotal =-8248.802 grad(E)=36.342 E(BOND)=2297.895 E(ANGL)=2027.377 | | E(DIHE)=1542.837 E(IMPR)=222.934 E(VDW )=427.343 E(ELEC)=-14817.862 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=36.084 | | 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 950 steps ----------------------- | E(kin)+E(total)=470.247 E(kin)=61.673 temperature=4.398 | | Etotal =469.582 grad(E)=0.690 E(BOND)=79.652 E(ANGL)=49.809 | | E(DIHE)=63.107 E(IMPR)=13.547 E(VDW )=103.550 E(ELEC)=345.480 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1608.547 E(kin)=7049.007 temperature=502.724 | | Etotal =-8657.554 grad(E)=35.623 E(BOND)=2208.019 E(ANGL)=2025.803 | | E(DIHE)=1503.560 E(IMPR)=230.494 E(VDW )=300.378 E(ELEC)=-14982.461 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=44.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1545.564 E(kin)=7018.752 temperature=500.566 | | Etotal =-8564.316 grad(E)=35.892 E(BOND)=2242.502 E(ANGL)=2027.855 | | E(DIHE)=1501.463 E(IMPR)=214.738 E(VDW )=234.626 E(ELEC)=-14836.256 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=39.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.470 E(kin)=50.257 temperature=3.584 | | Etotal =58.369 grad(E)=0.252 E(BOND)=51.587 E(ANGL)=24.029 | | E(DIHE)=14.033 E(IMPR)=5.639 E(VDW )=27.095 E(ELEC)=68.359 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=6.287 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1246.040 E(kin)=7018.538 temperature=500.551 | | Etotal =-8264.577 grad(E)=36.319 E(BOND)=2295.126 E(ANGL)=2027.401 | | E(DIHE)=1540.768 E(IMPR)=222.525 E(VDW )=417.707 E(ELEC)=-14818.781 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=36.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=463.500 E(kin)=61.153 temperature=4.361 | | Etotal =463.013 grad(E)=0.682 E(BOND)=79.410 E(ANGL)=48.845 | | E(DIHE)=62.246 E(IMPR)=13.384 E(VDW )=109.487 E(ELEC)=337.102 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=6.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1750.525 E(kin)=6986.586 temperature=498.272 | | Etotal =-8737.112 grad(E)=35.360 E(BOND)=2240.723 E(ANGL)=2019.509 | | E(DIHE)=1518.221 E(IMPR)=210.223 E(VDW )=238.824 E(ELEC)=-15017.851 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=38.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1666.597 E(kin)=7026.064 temperature=501.088 | | Etotal =-8692.661 grad(E)=35.681 E(BOND)=2233.504 E(ANGL)=2027.558 | | E(DIHE)=1507.065 E(IMPR)=215.442 E(VDW )=267.105 E(ELEC)=-14996.744 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=38.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.356 E(kin)=46.946 temperature=3.348 | | Etotal =82.206 grad(E)=0.239 E(BOND)=47.860 E(ANGL)=21.848 | | E(DIHE)=11.932 E(IMPR)=9.131 E(VDW )=27.956 E(ELEC)=38.933 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1266.066 E(kin)=7018.896 temperature=500.577 | | Etotal =-8284.962 grad(E)=36.289 E(BOND)=2292.191 E(ANGL)=2027.409 | | E(DIHE)=1539.163 E(IMPR)=222.187 E(VDW )=410.535 E(ELEC)=-14827.256 | | E(HARM)=0.000 E(CDIH)=14.463 E(NCS )=0.000 E(NOE )=36.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=461.353 E(kin)=60.573 temperature=4.320 | | Etotal =461.308 grad(E)=0.681 E(BOND)=79.291 E(ANGL)=47.905 | | E(DIHE)=61.224 E(IMPR)=13.298 E(VDW )=111.724 E(ELEC)=331.263 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1678.068 E(kin)=7021.509 temperature=500.763 | | Etotal =-8699.577 grad(E)=35.499 E(BOND)=2218.030 E(ANGL)=1994.286 | | E(DIHE)=1506.062 E(IMPR)=221.074 E(VDW )=177.961 E(ELEC)=-14862.112 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=32.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1669.195 E(kin)=7003.151 temperature=499.454 | | Etotal =-8672.346 grad(E)=35.675 E(BOND)=2222.743 E(ANGL)=2021.976 | | E(DIHE)=1512.367 E(IMPR)=219.422 E(VDW )=208.648 E(ELEC)=-14912.281 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=37.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.477 E(kin)=47.434 temperature=3.383 | | Etotal =47.746 grad(E)=0.271 E(BOND)=40.593 E(ANGL)=31.855 | | E(DIHE)=8.997 E(IMPR)=6.520 E(VDW )=39.966 E(ELEC)=75.477 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1284.390 E(kin)=7018.180 temperature=500.526 | | Etotal =-8302.571 grad(E)=36.261 E(BOND)=2289.034 E(ANGL)=2027.162 | | E(DIHE)=1537.945 E(IMPR)=222.062 E(VDW )=401.359 E(ELEC)=-14831.121 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=36.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=458.546 E(kin)=60.128 temperature=4.288 | | Etotal =457.981 grad(E)=0.680 E(BOND)=79.280 E(ANGL)=47.308 | | E(DIHE)=60.107 E(IMPR)=13.079 E(VDW )=117.286 E(ELEC)=324.530 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=6.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1622.004 E(kin)=6981.862 temperature=497.935 | | Etotal =-8603.865 grad(E)=35.805 E(BOND)=2246.902 E(ANGL)=2054.646 | | E(DIHE)=1492.597 E(IMPR)=244.210 E(VDW )=217.818 E(ELEC)=-14899.962 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=28.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1658.461 E(kin)=7002.775 temperature=499.427 | | Etotal =-8661.236 grad(E)=35.708 E(BOND)=2223.394 E(ANGL)=2032.009 | | E(DIHE)=1489.382 E(IMPR)=231.492 E(VDW )=212.676 E(ELEC)=-14896.200 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=31.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.912 E(kin)=36.394 temperature=2.596 | | Etotal =41.104 grad(E)=0.222 E(BOND)=33.099 E(ANGL)=28.579 | | E(DIHE)=6.016 E(IMPR)=6.197 E(VDW )=21.301 E(ELEC)=29.320 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=3.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1300.654 E(kin)=7017.510 temperature=500.478 | | Etotal =-8318.165 grad(E)=36.237 E(BOND)=2286.181 E(ANGL)=2027.372 | | E(DIHE)=1535.834 E(IMPR)=222.472 E(VDW )=393.155 E(ELEC)=-14833.950 | | E(HARM)=0.000 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=36.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=454.923 E(kin)=59.377 temperature=4.235 | | Etotal =453.928 grad(E)=0.676 E(BOND)=78.987 E(ANGL)=46.661 | | E(DIHE)=59.627 E(IMPR)=13.000 E(VDW )=121.071 E(ELEC)=317.733 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=6.795 | | 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 549446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1684.992 E(kin)=7088.616 temperature=505.549 | | Etotal =-8773.608 grad(E)=35.272 E(BOND)=2210.206 E(ANGL)=2004.606 | | E(DIHE)=1477.352 E(IMPR)=208.334 E(VDW )=162.844 E(ELEC)=-14883.944 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=32.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1610.652 E(kin)=7021.208 temperature=500.742 | | Etotal =-8631.860 grad(E)=35.761 E(BOND)=2237.517 E(ANGL)=2052.544 | | E(DIHE)=1470.321 E(IMPR)=232.762 E(VDW )=208.567 E(ELEC)=-14884.848 | | E(HARM)=0.000 E(CDIH)=14.167 E(NCS )=0.000 E(NOE )=37.110 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.093 E(kin)=39.404 temperature=2.810 | | Etotal =51.940 grad(E)=0.292 E(BOND)=43.050 E(ANGL)=38.863 | | E(DIHE)=8.365 E(IMPR)=10.853 E(VDW )=45.502 E(ELEC)=48.277 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1313.571 E(kin)=7017.665 temperature=500.489 | | Etotal =-8331.235 grad(E)=36.217 E(BOND)=2284.153 E(ANGL)=2028.421 | | E(DIHE)=1533.104 E(IMPR)=222.900 E(VDW )=385.464 E(ELEC)=-14836.071 | | E(HARM)=0.000 E(CDIH)=14.588 E(NCS )=0.000 E(NOE )=36.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=449.652 E(kin)=58.685 temperature=4.185 | | Etotal =448.896 grad(E)=0.672 E(BOND)=78.427 E(ANGL)=46.634 | | E(DIHE)=59.846 E(IMPR)=13.080 E(VDW )=124.476 E(ELEC)=311.365 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=6.795 | | 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 551338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1707.101 E(kin)=7062.293 temperature=503.672 | | Etotal =-8769.394 grad(E)=35.303 E(BOND)=2183.571 E(ANGL)=1965.836 | | E(DIHE)=1507.469 E(IMPR)=207.382 E(VDW )=305.376 E(ELEC)=-14987.112 | | E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=33.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1703.519 E(kin)=7012.828 temperature=500.144 | | Etotal =-8716.347 grad(E)=35.678 E(BOND)=2225.830 E(ANGL)=1971.984 | | E(DIHE)=1491.208 E(IMPR)=206.403 E(VDW )=253.811 E(ELEC)=-14918.327 | | E(HARM)=0.000 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=38.339 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.411 E(kin)=33.610 temperature=2.397 | | Etotal =33.752 grad(E)=0.230 E(BOND)=36.562 E(ANGL)=24.268 | | E(DIHE)=10.499 E(IMPR)=11.551 E(VDW )=36.602 E(ELEC)=33.297 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=4.939 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1329.169 E(kin)=7017.471 temperature=500.475 | | Etotal =-8346.640 grad(E)=36.196 E(BOND)=2281.820 E(ANGL)=2026.164 | | E(DIHE)=1531.428 E(IMPR)=222.241 E(VDW )=380.198 E(ELEC)=-14839.361 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=36.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=447.149 E(kin)=57.899 temperature=4.129 | | Etotal =446.304 grad(E)=0.668 E(BOND)=78.031 E(ANGL)=47.261 | | E(DIHE)=59.246 E(IMPR)=13.418 E(VDW )=124.875 E(ELEC)=305.573 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1746.800 E(kin)=7015.873 temperature=500.361 | | Etotal =-8762.673 grad(E)=35.091 E(BOND)=2185.649 E(ANGL)=1983.741 | | E(DIHE)=1519.799 E(IMPR)=208.984 E(VDW )=329.742 E(ELEC)=-15033.878 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=31.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.496 E(kin)=7014.578 temperature=500.269 | | Etotal =-8729.074 grad(E)=35.687 E(BOND)=2226.889 E(ANGL)=1999.601 | | E(DIHE)=1513.917 E(IMPR)=207.945 E(VDW )=301.046 E(ELEC)=-15023.790 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=32.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.158 E(kin)=36.409 temperature=2.597 | | Etotal =42.082 grad(E)=0.258 E(BOND)=37.925 E(ANGL)=30.881 | | E(DIHE)=6.202 E(IMPR)=4.295 E(VDW )=25.749 E(ELEC)=64.984 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=4.077 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1343.989 E(kin)=7017.360 temperature=500.467 | | Etotal =-8361.349 grad(E)=36.176 E(BOND)=2279.707 E(ANGL)=2025.142 | | E(DIHE)=1530.755 E(IMPR)=221.691 E(VDW )=377.153 E(ELEC)=-14846.454 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=36.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=444.705 E(kin)=57.224 temperature=4.081 | | Etotal =443.851 grad(E)=0.664 E(BOND)=77.599 E(ANGL)=47.016 | | E(DIHE)=58.206 E(IMPR)=13.468 E(VDW )=123.495 E(ELEC)=301.999 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1626.065 E(kin)=7023.943 temperature=500.937 | | Etotal =-8650.008 grad(E)=35.758 E(BOND)=2260.178 E(ANGL)=1997.594 | | E(DIHE)=1478.890 E(IMPR)=223.982 E(VDW )=265.584 E(ELEC)=-14922.004 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=31.654 | | 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)=-1704.132 E(kin)=6997.058 temperature=499.019 | | Etotal =-8701.190 grad(E)=35.721 E(BOND)=2224.829 E(ANGL)=1997.548 | | E(DIHE)=1502.266 E(IMPR)=213.096 E(VDW )=277.464 E(ELEC)=-14966.304 | | E(HARM)=0.000 E(CDIH)=14.753 E(NCS )=0.000 E(NOE )=35.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.243 E(kin)=42.157 temperature=3.007 | | Etotal =58.322 grad(E)=0.295 E(BOND)=40.836 E(ANGL)=36.617 | | E(DIHE)=10.856 E(IMPR)=7.233 E(VDW )=16.684 E(ELEC)=53.009 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1357.328 E(kin)=7016.608 temperature=500.414 | | Etotal =-8373.936 grad(E)=36.159 E(BOND)=2277.675 E(ANGL)=2024.120 | | E(DIHE)=1529.700 E(IMPR)=221.372 E(VDW )=373.461 E(ELEC)=-14850.893 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=36.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=441.712 E(kin)=56.867 temperature=4.056 | | Etotal =440.400 grad(E)=0.660 E(BOND)=77.251 E(ANGL)=46.962 | | E(DIHE)=57.409 E(IMPR)=13.388 E(VDW )=122.682 E(ELEC)=297.392 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=6.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1733.013 E(kin)=7083.332 temperature=505.172 | | Etotal =-8816.346 grad(E)=35.569 E(BOND)=2244.795 E(ANGL)=1946.342 | | E(DIHE)=1485.783 E(IMPR)=216.276 E(VDW )=228.283 E(ELEC)=-14988.869 | | E(HARM)=0.000 E(CDIH)=13.247 E(NCS )=0.000 E(NOE )=37.798 | | 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)=-1673.310 E(kin)=7025.754 temperature=501.066 | | Etotal =-8699.064 grad(E)=35.767 E(BOND)=2239.627 E(ANGL)=2002.279 | | E(DIHE)=1483.056 E(IMPR)=213.246 E(VDW )=221.929 E(ELEC)=-14912.278 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=39.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.301 E(kin)=36.405 temperature=2.596 | | Etotal =45.747 grad(E)=0.280 E(BOND)=28.598 E(ANGL)=35.085 | | E(DIHE)=7.056 E(IMPR)=5.757 E(VDW )=32.574 E(ELEC)=39.796 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=5.614 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1368.613 E(kin)=7016.935 temperature=500.437 | | Etotal =-8385.547 grad(E)=36.145 E(BOND)=2276.316 E(ANGL)=2023.340 | | E(DIHE)=1528.034 E(IMPR)=221.082 E(VDW )=368.049 E(ELEC)=-14853.086 | | E(HARM)=0.000 E(CDIH)=14.491 E(NCS )=0.000 E(NOE )=36.226 | | 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 1400 steps ----------------------- | E(kin)+E(total)=437.721 E(kin)=56.290 temperature=4.015 | | Etotal =436.739 grad(E)=0.654 E(BOND)=76.378 E(ANGL)=46.766 | | E(DIHE)=57.050 E(IMPR)=13.278 E(VDW )=123.863 E(ELEC)=292.352 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1650.051 E(kin)=6962.182 temperature=496.532 | | Etotal =-8612.233 grad(E)=35.926 E(BOND)=2263.783 E(ANGL)=2045.660 | | E(DIHE)=1468.062 E(IMPR)=232.675 E(VDW )=192.830 E(ELEC)=-14893.269 | | E(HARM)=0.000 E(CDIH)=29.132 E(NCS )=0.000 E(NOE )=48.893 | | 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)=-1765.360 E(kin)=6998.121 temperature=499.095 | | Etotal =-8763.480 grad(E)=35.695 E(BOND)=2237.938 E(ANGL)=1993.942 | | E(DIHE)=1472.319 E(IMPR)=213.348 E(VDW )=243.473 E(ELEC)=-14987.080 | | E(HARM)=0.000 E(CDIH)=17.952 E(NCS )=0.000 E(NOE )=44.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.213 E(kin)=50.770 temperature=3.621 | | Etotal =91.879 grad(E)=0.255 E(BOND)=38.223 E(ANGL)=43.801 | | E(DIHE)=7.344 E(IMPR)=8.480 E(VDW )=25.424 E(ELEC)=82.971 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=5.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1382.294 E(kin)=7016.286 temperature=500.391 | | Etotal =-8398.579 grad(E)=36.130 E(BOND)=2274.993 E(ANGL)=2022.326 | | E(DIHE)=1526.112 E(IMPR)=220.815 E(VDW )=363.754 E(ELEC)=-14857.706 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=36.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=436.341 E(kin)=56.214 temperature=4.009 | | Etotal =434.983 grad(E)=0.650 E(BOND)=75.709 E(ANGL)=46.974 | | E(DIHE)=56.989 E(IMPR)=13.217 E(VDW )=123.904 E(ELEC)=288.717 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=6.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1654.751 E(kin)=7024.482 temperature=500.975 | | Etotal =-8679.234 grad(E)=35.520 E(BOND)=2236.436 E(ANGL)=2094.149 | | E(DIHE)=1477.465 E(IMPR)=216.359 E(VDW )=204.316 E(ELEC)=-14962.372 | | E(HARM)=0.000 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=42.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1612.355 E(kin)=7012.215 temperature=500.100 | | Etotal =-8624.570 grad(E)=35.883 E(BOND)=2243.148 E(ANGL)=2039.989 | | E(DIHE)=1474.636 E(IMPR)=219.378 E(VDW )=201.243 E(ELEC)=-14851.511 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=32.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.254 E(kin)=38.222 temperature=2.726 | | Etotal =41.374 grad(E)=0.176 E(BOND)=26.417 E(ANGL)=29.221 | | E(DIHE)=9.099 E(IMPR)=6.576 E(VDW )=9.636 E(ELEC)=39.704 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.077 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1389.962 E(kin)=7016.150 temperature=500.381 | | Etotal =-8406.112 grad(E)=36.121 E(BOND)=2273.931 E(ANGL)=2022.915 | | E(DIHE)=1524.397 E(IMPR)=220.767 E(VDW )=358.337 E(ELEC)=-14857.500 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=36.385 | | 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 1500 steps ----------------------- | E(kin)+E(total)=431.009 E(kin)=55.713 temperature=3.973 | | Etotal =429.657 grad(E)=0.641 E(BOND)=74.812 E(ANGL)=46.600 | | E(DIHE)=56.812 E(IMPR)=13.053 E(VDW )=125.277 E(ELEC)=283.959 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=6.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1731.874 E(kin)=7007.881 temperature=499.791 | | Etotal =-8739.756 grad(E)=35.601 E(BOND)=2206.718 E(ANGL)=2004.882 | | E(DIHE)=1492.884 E(IMPR)=212.835 E(VDW )=230.890 E(ELEC)=-14952.183 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=46.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.691 E(kin)=7019.936 temperature=500.651 | | Etotal =-8736.626 grad(E)=35.758 E(BOND)=2227.177 E(ANGL)=2021.400 | | E(DIHE)=1490.774 E(IMPR)=213.196 E(VDW )=216.291 E(ELEC)=-14961.120 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=40.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.786 E(kin)=32.739 temperature=2.335 | | Etotal =45.240 grad(E)=0.199 E(BOND)=32.005 E(ANGL)=29.944 | | E(DIHE)=7.698 E(IMPR)=6.279 E(VDW )=17.661 E(ELEC)=38.671 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1400.502 E(kin)=7016.272 temperature=500.390 | | Etotal =-8416.774 grad(E)=36.110 E(BOND)=2272.423 E(ANGL)=2022.866 | | E(DIHE)=1523.312 E(IMPR)=220.523 E(VDW )=353.754 E(ELEC)=-14860.842 | | E(HARM)=0.000 E(CDIH)=14.657 E(NCS )=0.000 E(NOE )=36.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=427.975 E(kin)=55.125 temperature=3.931 | | Etotal =426.763 grad(E)=0.635 E(BOND)=74.280 E(ANGL)=46.157 | | E(DIHE)=56.220 E(IMPR)=12.959 E(VDW )=125.810 E(ELEC)=280.027 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=6.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1714.296 E(kin)=7024.909 temperature=501.006 | | Etotal =-8739.205 grad(E)=35.665 E(BOND)=2200.420 E(ANGL)=1995.962 | | E(DIHE)=1503.021 E(IMPR)=221.500 E(VDW )=301.902 E(ELEC)=-15016.247 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=41.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.102 E(kin)=7009.918 temperature=499.936 | | Etotal =-8755.020 grad(E)=35.713 E(BOND)=2231.491 E(ANGL)=1976.413 | | E(DIHE)=1503.317 E(IMPR)=219.532 E(VDW )=245.947 E(ELEC)=-14992.011 | | E(HARM)=0.000 E(CDIH)=15.541 E(NCS )=0.000 E(NOE )=44.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.379 E(kin)=35.442 temperature=2.528 | | Etotal =41.482 grad(E)=0.216 E(BOND)=36.330 E(ANGL)=38.456 | | E(DIHE)=7.513 E(IMPR)=6.488 E(VDW )=23.665 E(ELEC)=34.366 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1411.271 E(kin)=7016.074 temperature=500.375 | | Etotal =-8427.344 grad(E)=36.097 E(BOND)=2271.144 E(ANGL)=2021.415 | | E(DIHE)=1522.687 E(IMPR)=220.492 E(VDW )=350.386 E(ELEC)=-14864.941 | | E(HARM)=0.000 E(CDIH)=14.685 E(NCS )=0.000 E(NOE )=36.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=425.503 E(kin)=54.629 temperature=3.896 | | Etotal =424.208 grad(E)=0.630 E(BOND)=73.736 E(ANGL)=46.641 | | E(DIHE)=55.460 E(IMPR)=12.808 E(VDW )=125.311 E(ELEC)=276.627 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1662.199 E(kin)=6945.454 temperature=495.339 | | Etotal =-8607.653 grad(E)=35.987 E(BOND)=2270.068 E(ANGL)=1991.357 | | E(DIHE)=1507.133 E(IMPR)=221.595 E(VDW )=278.033 E(ELEC)=-14930.623 | | E(HARM)=0.000 E(CDIH)=18.322 E(NCS )=0.000 E(NOE )=36.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.592 E(kin)=7002.623 temperature=499.416 | | Etotal =-8697.216 grad(E)=35.783 E(BOND)=2232.758 E(ANGL)=2029.188 | | E(DIHE)=1499.229 E(IMPR)=230.242 E(VDW )=263.788 E(ELEC)=-15003.512 | | E(HARM)=0.000 E(CDIH)=15.299 E(NCS )=0.000 E(NOE )=35.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.463 E(kin)=44.208 temperature=3.153 | | Etotal =45.283 grad(E)=0.190 E(BOND)=34.467 E(ANGL)=33.482 | | E(DIHE)=12.154 E(IMPR)=8.075 E(VDW )=35.164 E(ELEC)=49.083 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=11.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1419.856 E(kin)=7015.666 temperature=500.346 | | Etotal =-8435.522 grad(E)=36.088 E(BOND)=2269.981 E(ANGL)=2021.650 | | E(DIHE)=1521.976 E(IMPR)=220.788 E(VDW )=347.761 E(ELEC)=-14869.140 | | E(HARM)=0.000 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=36.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=421.823 E(kin)=54.391 temperature=3.879 | | Etotal =420.359 grad(E)=0.624 E(BOND)=73.155 E(ANGL)=46.317 | | E(DIHE)=54.802 E(IMPR)=12.800 E(VDW )=124.438 E(ELEC)=273.571 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=7.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1678.601 E(kin)=7013.311 temperature=500.178 | | Etotal =-8691.912 grad(E)=35.550 E(BOND)=2245.111 E(ANGL)=1984.896 | | E(DIHE)=1496.803 E(IMPR)=218.129 E(VDW )=187.434 E(ELEC)=-14889.731 | | E(HARM)=0.000 E(CDIH)=22.888 E(NCS )=0.000 E(NOE )=42.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1688.567 E(kin)=7014.306 temperature=500.249 | | Etotal =-8702.872 grad(E)=35.764 E(BOND)=2226.440 E(ANGL)=2048.141 | | E(DIHE)=1495.222 E(IMPR)=209.830 E(VDW )=242.110 E(ELEC)=-14974.959 | | E(HARM)=0.000 E(CDIH)=15.351 E(NCS )=0.000 E(NOE )=34.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.883 E(kin)=30.784 temperature=2.195 | | Etotal =35.702 grad(E)=0.205 E(BOND)=33.868 E(ANGL)=34.824 | | E(DIHE)=4.601 E(IMPR)=7.411 E(VDW )=32.334 E(ELEC)=42.065 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1427.759 E(kin)=7015.626 temperature=500.343 | | Etotal =-8443.386 grad(E)=36.078 E(BOND)=2268.700 E(ANGL)=2022.429 | | E(DIHE)=1521.189 E(IMPR)=220.465 E(VDW )=344.654 E(ELEC)=-14872.253 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=36.707 | | 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 1700 steps ----------------------- | E(kin)+E(total)=418.068 E(kin)=53.845 temperature=3.840 | | Etotal =416.632 grad(E)=0.618 E(BOND)=72.678 E(ANGL)=46.237 | | E(DIHE)=54.184 E(IMPR)=12.809 E(VDW )=124.011 E(ELEC)=270.206 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=7.176 | | 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 565802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1734.729 E(kin)=7009.357 temperature=499.896 | | Etotal =-8744.085 grad(E)=35.322 E(BOND)=2228.241 E(ANGL)=2019.964 | | E(DIHE)=1512.502 E(IMPR)=216.914 E(VDW )=261.454 E(ELEC)=-15043.630 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=40.067 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1649.446 E(kin)=7016.564 temperature=500.410 | | Etotal =-8666.010 grad(E)=35.780 E(BOND)=2226.450 E(ANGL)=2051.149 | | E(DIHE)=1509.907 E(IMPR)=218.097 E(VDW )=224.340 E(ELEC)=-14954.048 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=42.522 | | 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)=30.994 E(kin)=49.836 temperature=3.554 | | Etotal =62.788 grad(E)=0.394 E(BOND)=41.214 E(ANGL)=36.460 | | E(DIHE)=8.450 E(IMPR)=3.799 E(VDW )=31.430 E(ELEC)=66.268 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1434.093 E(kin)=7015.653 temperature=500.345 | | Etotal =-8449.746 grad(E)=36.070 E(BOND)=2267.493 E(ANGL)=2023.250 | | E(DIHE)=1520.867 E(IMPR)=220.398 E(VDW )=341.216 E(ELEC)=-14874.590 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=36.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=413.738 E(kin)=53.735 temperature=3.832 | | Etotal =412.445 grad(E)=0.615 E(BOND)=72.313 E(ANGL)=46.235 | | E(DIHE)=53.457 E(IMPR)=12.647 E(VDW )=123.973 E(ELEC)=266.902 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=7.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1729.243 E(kin)=7029.158 temperature=501.309 | | Etotal =-8758.401 grad(E)=35.671 E(BOND)=2172.575 E(ANGL)=2080.250 | | E(DIHE)=1461.366 E(IMPR)=235.970 E(VDW )=332.607 E(ELEC)=-15092.607 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=43.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.898 E(kin)=7012.308 temperature=500.107 | | Etotal =-8733.207 grad(E)=35.684 E(BOND)=2224.086 E(ANGL)=2084.189 | | E(DIHE)=1483.615 E(IMPR)=231.248 E(VDW )=270.048 E(ELEC)=-15077.635 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=37.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.582 E(kin)=46.609 temperature=3.324 | | Etotal =51.157 grad(E)=0.440 E(BOND)=38.692 E(ANGL)=41.177 | | E(DIHE)=16.663 E(IMPR)=5.229 E(VDW )=22.462 E(ELEC)=34.090 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1442.060 E(kin)=7015.560 temperature=500.339 | | Etotal =-8457.620 grad(E)=36.059 E(BOND)=2266.287 E(ANGL)=2024.943 | | E(DIHE)=1519.832 E(IMPR)=220.699 E(VDW )=339.240 E(ELEC)=-14880.230 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=36.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=410.675 E(kin)=53.553 temperature=3.819 | | Etotal =409.425 grad(E)=0.614 E(BOND)=71.947 E(ANGL)=47.177 | | E(DIHE)=53.136 E(IMPR)=12.627 E(VDW )=122.855 E(ELEC)=265.336 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=7.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1719.280 E(kin)=6984.916 temperature=498.153 | | Etotal =-8704.196 grad(E)=36.115 E(BOND)=2213.451 E(ANGL)=2049.189 | | E(DIHE)=1509.238 E(IMPR)=203.007 E(VDW )=270.418 E(ELEC)=-15004.259 | | E(HARM)=0.000 E(CDIH)=15.664 E(NCS )=0.000 E(NOE )=39.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1773.249 E(kin)=7009.274 temperature=499.890 | | Etotal =-8782.522 grad(E)=35.627 E(BOND)=2214.753 E(ANGL)=2052.211 | | E(DIHE)=1471.576 E(IMPR)=214.250 E(VDW )=261.826 E(ELEC)=-15055.823 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=40.207 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.970 E(kin)=51.228 temperature=3.653 | | Etotal =67.937 grad(E)=0.281 E(BOND)=35.063 E(ANGL)=40.185 | | E(DIHE)=22.047 E(IMPR)=7.106 E(VDW )=44.505 E(ELEC)=38.502 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=9.778 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1451.011 E(kin)=7015.390 temperature=500.327 | | Etotal =-8466.401 grad(E)=36.047 E(BOND)=2264.894 E(ANGL)=2025.680 | | E(DIHE)=1518.528 E(IMPR)=220.525 E(VDW )=337.147 E(ELEC)=-14884.976 | | E(HARM)=0.000 E(CDIH)=14.825 E(NCS )=0.000 E(NOE )=36.975 | | 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 1850 steps ----------------------- | E(kin)+E(total)=408.711 E(kin)=53.501 temperature=3.816 | | Etotal =407.429 grad(E)=0.611 E(BOND)=71.691 E(ANGL)=47.209 | | E(DIHE)=53.118 E(IMPR)=12.553 E(VDW )=122.051 E(ELEC)=263.347 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1804.879 E(kin)=6997.018 temperature=499.016 | | Etotal =-8801.897 grad(E)=36.072 E(BOND)=2170.923 E(ANGL)=2126.558 | | E(DIHE)=1495.712 E(IMPR)=208.970 E(VDW )=152.911 E(ELEC)=-15002.876 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=32.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.147 E(kin)=7022.533 temperature=500.836 | | Etotal =-8810.680 grad(E)=35.550 E(BOND)=2208.881 E(ANGL)=2043.169 | | E(DIHE)=1502.570 E(IMPR)=214.460 E(VDW )=203.136 E(ELEC)=-15040.718 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=39.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.194 E(kin)=43.686 temperature=3.116 | | Etotal =49.196 grad(E)=0.414 E(BOND)=38.536 E(ANGL)=39.112 | | E(DIHE)=7.846 E(IMPR)=5.273 E(VDW )=39.538 E(ELEC)=49.532 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=8.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1459.883 E(kin)=7015.578 temperature=500.340 | | Etotal =-8475.461 grad(E)=36.034 E(BOND)=2263.420 E(ANGL)=2026.140 | | E(DIHE)=1518.108 E(IMPR)=220.365 E(VDW )=333.621 E(ELEC)=-14889.074 | | E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=37.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=406.922 E(kin)=53.278 temperature=3.800 | | Etotal =405.871 grad(E)=0.612 E(BOND)=71.581 E(ANGL)=47.097 | | E(DIHE)=52.492 E(IMPR)=12.454 E(VDW )=122.498 E(ELEC)=261.175 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1710.792 E(kin)=6926.050 temperature=493.955 | | Etotal =-8636.842 grad(E)=36.266 E(BOND)=2257.317 E(ANGL)=2115.443 | | E(DIHE)=1512.567 E(IMPR)=223.898 E(VDW )=236.462 E(ELEC)=-15038.980 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=41.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.213 E(kin)=6997.434 temperature=499.046 | | Etotal =-8806.647 grad(E)=35.590 E(BOND)=2211.615 E(ANGL)=2055.175 | | E(DIHE)=1490.202 E(IMPR)=212.248 E(VDW )=192.072 E(ELEC)=-15019.721 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=35.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.559 E(kin)=45.243 temperature=3.227 | | Etotal =69.358 grad(E)=0.283 E(BOND)=30.100 E(ANGL)=26.721 | | E(DIHE)=12.960 E(IMPR)=8.439 E(VDW )=31.926 E(ELEC)=52.671 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=4.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1468.840 E(kin)=7015.113 temperature=500.307 | | Etotal =-8483.953 grad(E)=36.023 E(BOND)=2262.092 E(ANGL)=2026.884 | | E(DIHE)=1517.393 E(IMPR)=220.157 E(VDW )=329.991 E(ELEC)=-14892.424 | | E(HARM)=0.000 E(CDIH)=14.964 E(NCS )=0.000 E(NOE )=36.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=405.503 E(kin)=53.165 temperature=3.792 | | Etotal =404.192 grad(E)=0.610 E(BOND)=71.293 E(ANGL)=46.911 | | E(DIHE)=52.043 E(IMPR)=12.434 E(VDW )=123.076 E(ELEC)=258.768 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=7.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1743.955 E(kin)=7023.587 temperature=500.911 | | Etotal =-8767.543 grad(E)=35.589 E(BOND)=2219.376 E(ANGL)=2091.709 | | E(DIHE)=1488.050 E(IMPR)=220.345 E(VDW )=282.106 E(ELEC)=-15109.764 | | E(HARM)=0.000 E(CDIH)=12.229 E(NCS )=0.000 E(NOE )=28.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.593 E(kin)=7016.863 temperature=500.432 | | Etotal =-8802.455 grad(E)=35.545 E(BOND)=2217.128 E(ANGL)=2054.178 | | E(DIHE)=1495.202 E(IMPR)=224.153 E(VDW )=217.244 E(ELEC)=-15068.239 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=42.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.213 E(kin)=50.657 temperature=3.613 | | Etotal =56.809 grad(E)=0.262 E(BOND)=39.809 E(ANGL)=46.212 | | E(DIHE)=7.432 E(IMPR)=8.289 E(VDW )=31.404 E(ELEC)=25.822 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=6.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1476.759 E(kin)=7015.157 temperature=500.310 | | Etotal =-8491.916 grad(E)=36.011 E(BOND)=2260.968 E(ANGL)=2027.567 | | E(DIHE)=1516.838 E(IMPR)=220.257 E(VDW )=327.173 E(ELEC)=-14896.819 | | E(HARM)=0.000 E(CDIH)=14.981 E(NCS )=0.000 E(NOE )=37.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=403.500 E(kin)=53.104 temperature=3.787 | | Etotal =402.293 grad(E)=0.608 E(BOND)=71.025 E(ANGL)=47.087 | | E(DIHE)=51.519 E(IMPR)=12.363 E(VDW )=122.896 E(ELEC)=257.016 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4704 SELRPN: 0 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.02736 -0.03741 0.03860 ang. mom. [amu A/ps] :-250609.11527-115654.52515-242891.71525 kin. ener. [Kcal/mol] : 1.02239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 569853 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)=-659.689 E(kin)=7007.228 temperature=499.745 | | Etotal =-7666.917 grad(E)=35.127 E(BOND)=2176.242 E(ANGL)=2155.298 | | E(DIHE)=2480.083 E(IMPR)=308.483 E(VDW )=282.106 E(ELEC)=-15109.764 | | E(HARM)=0.000 E(CDIH)=12.229 E(NCS )=0.000 E(NOE )=28.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-823.068 E(kin)=7052.686 temperature=502.987 | | Etotal =-7875.754 grad(E)=35.011 E(BOND)=2121.559 E(ANGL)=2031.022 | | E(DIHE)=2333.046 E(IMPR)=293.552 E(VDW )=232.494 E(ELEC)=-14953.586 | | E(HARM)=0.000 E(CDIH)=21.718 E(NCS )=0.000 E(NOE )=44.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-777.900 E(kin)=7031.093 temperature=501.447 | | Etotal =-7808.993 grad(E)=35.621 E(BOND)=2203.139 E(ANGL)=2071.913 | | E(DIHE)=2368.894 E(IMPR)=288.722 E(VDW )=227.456 E(ELEC)=-15023.960 | | E(HARM)=0.000 E(CDIH)=17.253 E(NCS )=0.000 E(NOE )=37.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.100 E(kin)=58.913 temperature=4.202 | | Etotal =93.021 grad(E)=0.476 E(BOND)=37.096 E(ANGL)=52.247 | | E(DIHE)=41.952 E(IMPR)=10.237 E(VDW )=24.865 E(ELEC)=31.964 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=6.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-765.278 E(kin)=6907.446 temperature=492.628 | | Etotal =-7672.724 grad(E)=36.328 E(BOND)=2221.168 E(ANGL)=2060.128 | | E(DIHE)=2327.077 E(IMPR)=260.722 E(VDW )=219.656 E(ELEC)=-14819.063 | | E(HARM)=0.000 E(CDIH)=20.024 E(NCS )=0.000 E(NOE )=37.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.531 E(kin)=7003.879 temperature=499.506 | | Etotal =-7820.410 grad(E)=35.649 E(BOND)=2210.289 E(ANGL)=2056.991 | | E(DIHE)=2323.458 E(IMPR)=267.119 E(VDW )=185.613 E(ELEC)=-14920.138 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=39.621 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.796 E(kin)=70.397 temperature=5.021 | | Etotal =81.356 grad(E)=0.699 E(BOND)=47.840 E(ANGL)=44.548 | | E(DIHE)=5.956 E(IMPR)=6.709 E(VDW )=28.598 E(ELEC)=46.645 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=4.779 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-797.216 E(kin)=7017.486 temperature=500.476 | | Etotal =-7814.701 grad(E)=35.635 E(BOND)=2206.714 E(ANGL)=2064.452 | | E(DIHE)=2346.176 E(IMPR)=277.921 E(VDW )=206.535 E(ELEC)=-14972.049 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=38.606 | | E(COUP)=0.000 E(CARB)=0.000 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)=66.235 E(kin)=66.320 temperature=4.730 | | Etotal =87.570 grad(E)=0.598 E(BOND)=42.955 E(ANGL)=49.120 | | E(DIHE)=37.601 E(IMPR)=13.841 E(VDW )=33.996 E(ELEC)=65.525 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=5.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-763.435 E(kin)=6999.355 temperature=499.183 | | Etotal =-7762.789 grad(E)=36.004 E(BOND)=2211.256 E(ANGL)=2003.279 | | E(DIHE)=2319.632 E(IMPR)=257.318 E(VDW )=227.669 E(ELEC)=-14834.006 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=36.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-757.124 E(kin)=7013.523 temperature=500.193 | | Etotal =-7770.646 grad(E)=35.659 E(BOND)=2211.375 E(ANGL)=2043.858 | | E(DIHE)=2318.677 E(IMPR)=252.572 E(VDW )=204.293 E(ELEC)=-14859.714 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=39.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.725 E(kin)=61.321 temperature=4.373 | | Etotal =72.771 grad(E)=0.478 E(BOND)=45.542 E(ANGL)=47.455 | | E(DIHE)=9.740 E(IMPR)=6.647 E(VDW )=25.242 E(ELEC)=24.553 | | E(HARM)=0.000 E(CDIH)=4.090 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 150 steps ----------------------------- | E(kin)+E(total)=-783.852 E(kin)=7016.165 temperature=500.382 | | Etotal =-7800.016 grad(E)=35.643 E(BOND)=2208.267 E(ANGL)=2057.587 | | E(DIHE)=2337.010 E(IMPR)=269.471 E(VDW )=205.787 E(ELEC)=-14934.604 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=38.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=62.147 E(kin)=64.724 temperature=4.616 | | Etotal =85.492 grad(E)=0.561 E(BOND)=43.890 E(ANGL)=49.532 | | E(DIHE)=33.797 E(IMPR)=16.889 E(VDW )=31.369 E(ELEC)=76.600 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=5.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-829.793 E(kin)=7107.460 temperature=506.893 | | Etotal =-7937.254 grad(E)=35.354 E(BOND)=2185.613 E(ANGL)=1994.073 | | E(DIHE)=2315.372 E(IMPR)=258.665 E(VDW )=244.228 E(ELEC)=-14986.954 | | E(HARM)=0.000 E(CDIH)=14.226 E(NCS )=0.000 E(NOE )=37.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-808.528 E(kin)=7020.957 temperature=500.724 | | Etotal =-7829.486 grad(E)=35.555 E(BOND)=2205.430 E(ANGL)=2056.011 | | E(DIHE)=2320.240 E(IMPR)=272.515 E(VDW )=223.368 E(ELEC)=-14961.724 | | E(HARM)=0.000 E(CDIH)=14.380 E(NCS )=0.000 E(NOE )=40.294 | | 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)=23.520 E(kin)=42.003 temperature=2.996 | | Etotal =45.653 grad(E)=0.244 E(BOND)=38.055 E(ANGL)=36.034 | | E(DIHE)=6.130 E(IMPR)=6.414 E(VDW )=26.161 E(ELEC)=31.875 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-790.021 E(kin)=7017.363 temperature=500.467 | | Etotal =-7807.384 grad(E)=35.621 E(BOND)=2207.558 E(ANGL)=2057.193 | | E(DIHE)=2332.817 E(IMPR)=270.232 E(VDW )=210.182 E(ELEC)=-14941.384 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=39.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=56.117 E(kin)=59.893 temperature=4.272 | | Etotal =78.521 grad(E)=0.503 E(BOND)=42.524 E(ANGL)=46.531 | | E(DIHE)=30.311 E(IMPR)=15.032 E(VDW )=31.097 E(ELEC)=69.228 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.01005 0.02062 0.00125 ang. mom. [amu A/ps] : 274009.81908 -56701.99059 55743.62491 kin. ener. [Kcal/mol] : 0.14839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-1180.073 E(kin)=6633.742 temperature=473.108 | | Etotal =-7813.815 grad(E)=34.899 E(BOND)=2146.382 E(ANGL)=2053.277 | | E(DIHE)=2315.372 E(IMPR)=362.132 E(VDW )=244.228 E(ELEC)=-14986.954 | | E(HARM)=0.000 E(CDIH)=14.226 E(NCS )=0.000 E(NOE )=37.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1416.230 E(kin)=6730.338 temperature=479.997 | | Etotal =-8146.568 grad(E)=34.747 E(BOND)=2143.417 E(ANGL)=1904.114 | | E(DIHE)=2293.766 E(IMPR)=320.695 E(VDW )=219.429 E(ELEC)=-15086.610 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=50.375 | | 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)=-1291.604 E(kin)=6691.659 temperature=477.239 | | Etotal =-7983.262 grad(E)=35.187 E(BOND)=2195.762 E(ANGL)=1970.883 | | E(DIHE)=2316.530 E(IMPR)=329.616 E(VDW )=208.912 E(ELEC)=-15056.838 | | E(HARM)=0.000 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=39.996 | | 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)=105.168 E(kin)=48.568 temperature=3.464 | | Etotal =113.667 grad(E)=0.242 E(BOND)=33.882 E(ANGL)=55.952 | | E(DIHE)=8.061 E(IMPR)=17.030 E(VDW )=27.157 E(ELEC)=56.159 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=5.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1572.083 E(kin)=6670.533 temperature=475.732 | | Etotal =-8242.616 grad(E)=34.809 E(BOND)=2088.382 E(ANGL)=1958.364 | | E(DIHE)=2294.339 E(IMPR)=311.664 E(VDW )=246.294 E(ELEC)=-15197.587 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=44.572 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1505.306 E(kin)=6678.815 temperature=476.323 | | Etotal =-8184.120 grad(E)=34.951 E(BOND)=2175.149 E(ANGL)=1906.692 | | E(DIHE)=2310.942 E(IMPR)=319.006 E(VDW )=260.065 E(ELEC)=-15208.140 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=40.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.078 E(kin)=25.883 temperature=1.846 | | Etotal =48.031 grad(E)=0.173 E(BOND)=32.222 E(ANGL)=32.031 | | E(DIHE)=10.943 E(IMPR)=5.499 E(VDW )=31.260 E(ELEC)=69.131 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1398.455 E(kin)=6685.237 temperature=476.781 | | Etotal =-8083.691 grad(E)=35.069 E(BOND)=2185.455 E(ANGL)=1938.787 | | E(DIHE)=2313.736 E(IMPR)=324.311 E(VDW )=234.488 E(ELEC)=-15132.489 | | E(HARM)=0.000 E(CDIH)=11.987 E(NCS )=0.000 E(NOE )=40.032 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.027 E(kin)=39.441 temperature=2.813 | | Etotal =133.040 grad(E)=0.241 E(BOND)=34.632 E(ANGL)=55.753 | | E(DIHE)=10.009 E(IMPR)=13.721 E(VDW )=38.878 E(ELEC)=98.435 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=6.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1555.636 E(kin)=6578.778 temperature=469.188 | | Etotal =-8134.414 grad(E)=35.275 E(BOND)=2169.870 E(ANGL)=1917.140 | | E(DIHE)=2347.783 E(IMPR)=299.306 E(VDW )=290.643 E(ELEC)=-15228.035 | | E(HARM)=0.000 E(CDIH)=20.186 E(NCS )=0.000 E(NOE )=48.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1554.754 E(kin)=6656.926 temperature=474.762 | | Etotal =-8211.681 grad(E)=34.890 E(BOND)=2172.161 E(ANGL)=1938.244 | | E(DIHE)=2310.932 E(IMPR)=302.097 E(VDW )=298.951 E(ELEC)=-15289.381 | | E(HARM)=0.000 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=42.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.167 E(kin)=44.158 temperature=3.149 | | Etotal =51.970 grad(E)=0.271 E(BOND)=27.127 E(ANGL)=36.407 | | E(DIHE)=16.040 E(IMPR)=7.139 E(VDW )=33.454 E(ELEC)=46.199 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1450.555 E(kin)=6675.800 temperature=476.108 | | Etotal =-8126.354 grad(E)=35.009 E(BOND)=2181.024 E(ANGL)=1938.606 | | E(DIHE)=2312.801 E(IMPR)=316.906 E(VDW )=255.976 E(ELEC)=-15184.786 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=40.963 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.308 E(kin)=43.187 temperature=3.080 | | Etotal =127.829 grad(E)=0.265 E(BOND)=32.926 E(ANGL)=50.141 | | E(DIHE)=12.421 E(IMPR)=15.879 E(VDW )=48.002 E(ELEC)=112.433 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=5.904 | | 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 567835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1587.366 E(kin)=6644.743 temperature=473.893 | | Etotal =-8232.108 grad(E)=35.142 E(BOND)=2188.626 E(ANGL)=1892.369 | | E(DIHE)=2343.401 E(IMPR)=299.254 E(VDW )=253.738 E(ELEC)=-15253.432 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=36.539 | | 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)=-1545.449 E(kin)=6666.507 temperature=475.445 | | Etotal =-8211.956 grad(E)=34.907 E(BOND)=2169.791 E(ANGL)=1915.584 | | E(DIHE)=2353.595 E(IMPR)=294.979 E(VDW )=273.687 E(ELEC)=-15275.941 | | E(HARM)=0.000 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=38.575 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.590 E(kin)=38.584 temperature=2.752 | | Etotal =44.042 grad(E)=0.267 E(BOND)=37.303 E(ANGL)=29.043 | | E(DIHE)=5.950 E(IMPR)=5.045 E(VDW )=17.255 E(ELEC)=35.926 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1474.278 E(kin)=6673.477 temperature=475.942 | | Etotal =-8147.755 grad(E)=34.984 E(BOND)=2178.216 E(ANGL)=1932.851 | | E(DIHE)=2323.000 E(IMPR)=311.424 E(VDW )=260.404 E(ELEC)=-15207.575 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=40.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.790 E(kin)=42.276 temperature=3.015 | | Etotal =118.803 grad(E)=0.269 E(BOND)=34.418 E(ANGL)=46.860 | | E(DIHE)=20.895 E(IMPR)=16.901 E(VDW )=43.144 E(ELEC)=106.590 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=5.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.00609 -0.00112 0.02165 ang. mom. [amu A/ps] : -47366.47810 416563.69175 139844.79144 kin. ener. [Kcal/mol] : 0.14254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-1770.882 E(kin)=6324.868 temperature=451.080 | | Etotal =-8095.750 grad(E)=34.735 E(BOND)=2146.807 E(ANGL)=1950.845 | | E(DIHE)=2343.401 E(IMPR)=418.956 E(VDW )=253.738 E(ELEC)=-15253.432 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=36.539 | | 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 567474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2064.833 E(kin)=6313.132 temperature=450.243 | | Etotal =-8377.965 grad(E)=34.442 E(BOND)=2127.003 E(ANGL)=1865.648 | | E(DIHE)=2337.293 E(IMPR)=345.927 E(VDW )=240.137 E(ELEC)=-15345.681 | | E(HARM)=0.000 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=39.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.388 E(kin)=6346.820 temperature=452.645 | | Etotal =-8306.208 grad(E)=34.199 E(BOND)=2118.781 E(ANGL)=1845.450 | | E(DIHE)=2330.586 E(IMPR)=351.696 E(VDW )=285.754 E(ELEC)=-15292.669 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=38.975 | | 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)=90.604 E(kin)=51.901 temperature=3.702 | | Etotal =88.182 grad(E)=0.353 E(BOND)=38.382 E(ANGL)=45.247 | | E(DIHE)=9.761 E(IMPR)=23.525 E(VDW )=21.730 E(ELEC)=42.204 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2106.723 E(kin)=6356.374 temperature=453.327 | | Etotal =-8463.098 grad(E)=34.063 E(BOND)=2016.373 E(ANGL)=1873.467 | | E(DIHE)=2294.143 E(IMPR)=360.730 E(VDW )=175.324 E(ELEC)=-15227.273 | | E(HARM)=0.000 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=35.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2117.214 E(kin)=6314.826 temperature=450.364 | | Etotal =-8432.040 grad(E)=33.980 E(BOND)=2092.479 E(ANGL)=1856.263 | | E(DIHE)=2300.898 E(IMPR)=351.002 E(VDW )=197.684 E(ELEC)=-15275.752 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=33.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.495 E(kin)=51.322 temperature=3.660 | | Etotal =51.820 grad(E)=0.408 E(BOND)=47.989 E(ANGL)=32.189 | | E(DIHE)=11.895 E(IMPR)=9.338 E(VDW )=42.309 E(ELEC)=68.030 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2038.301 E(kin)=6330.823 temperature=451.504 | | Etotal =-8369.124 grad(E)=34.090 E(BOND)=2105.630 E(ANGL)=1850.857 | | E(DIHE)=2315.742 E(IMPR)=351.349 E(VDW )=241.719 E(ELEC)=-15284.210 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=36.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.483 E(kin)=54.035 temperature=3.854 | | Etotal =95.860 grad(E)=0.397 E(BOND)=45.398 E(ANGL)=39.635 | | E(DIHE)=18.405 E(IMPR)=17.900 E(VDW )=55.409 E(ELEC)=57.238 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2172.620 E(kin)=6341.333 temperature=452.254 | | Etotal =-8513.952 grad(E)=33.955 E(BOND)=1997.162 E(ANGL)=1854.514 | | E(DIHE)=2297.640 E(IMPR)=324.431 E(VDW )=253.099 E(ELEC)=-15291.156 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=43.394 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2165.860 E(kin)=6317.664 temperature=450.566 | | Etotal =-8483.524 grad(E)=33.909 E(BOND)=2084.180 E(ANGL)=1800.395 | | E(DIHE)=2295.640 E(IMPR)=335.667 E(VDW )=241.035 E(ELEC)=-15297.289 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=44.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.972 E(kin)=34.261 temperature=2.443 | | Etotal =31.367 grad(E)=0.174 E(BOND)=54.818 E(ANGL)=25.908 | | E(DIHE)=10.801 E(IMPR)=11.644 E(VDW )=20.476 E(ELEC)=41.676 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=4.581 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2080.821 E(kin)=6326.437 temperature=451.192 | | Etotal =-8407.257 grad(E)=34.030 E(BOND)=2098.480 E(ANGL)=1834.036 | | E(DIHE)=2309.041 E(IMPR)=346.121 E(VDW )=241.491 E(ELEC)=-15288.570 | | E(HARM)=0.000 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=39.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.507 E(kin)=48.747 temperature=3.477 | | Etotal =96.759 grad(E)=0.350 E(BOND)=49.779 E(ANGL)=42.859 | | E(DIHE)=18.829 E(IMPR)=17.705 E(VDW )=46.762 E(ELEC)=52.925 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=6.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2230.706 E(kin)=6322.699 temperature=450.925 | | Etotal =-8553.405 grad(E)=33.974 E(BOND)=1998.111 E(ANGL)=1843.055 | | E(DIHE)=2304.447 E(IMPR)=343.897 E(VDW )=220.894 E(ELEC)=-15317.847 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=38.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.088 E(kin)=6316.275 temperature=450.467 | | Etotal =-8529.363 grad(E)=33.853 E(BOND)=2083.544 E(ANGL)=1828.506 | | E(DIHE)=2308.112 E(IMPR)=341.001 E(VDW )=240.208 E(ELEC)=-15385.295 | | E(HARM)=0.000 E(CDIH)=14.795 E(NCS )=0.000 E(NOE )=39.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.713 E(kin)=29.862 temperature=2.130 | | Etotal =30.069 grad(E)=0.182 E(BOND)=44.417 E(ANGL)=31.015 | | E(DIHE)=8.337 E(IMPR)=16.208 E(VDW )=26.500 E(ELEC)=44.556 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=4.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2113.887 E(kin)=6323.896 temperature=451.010 | | Etotal =-8437.784 grad(E)=33.986 E(BOND)=2094.746 E(ANGL)=1832.654 | | E(DIHE)=2308.809 E(IMPR)=344.841 E(VDW )=241.171 E(ELEC)=-15312.751 | | E(HARM)=0.000 E(CDIH)=13.511 E(NCS )=0.000 E(NOE )=39.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.629 E(kin)=44.994 temperature=3.209 | | Etotal =100.217 grad(E)=0.325 E(BOND)=48.923 E(ANGL)=40.297 | | E(DIHE)=16.835 E(IMPR)=17.484 E(VDW )=42.613 E(ELEC)=65.964 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.04516 0.07389 -0.00267 ang. mom. [amu A/ps] :-107307.09206 113710.16483 -3776.38647 kin. ener. [Kcal/mol] : 2.10957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-2395.751 E(kin)=6003.140 temperature=428.135 | | Etotal =-8398.891 grad(E)=33.662 E(BOND)=1959.719 E(ANGL)=1898.403 | | E(DIHE)=2304.447 E(IMPR)=481.456 E(VDW )=220.894 E(ELEC)=-15317.847 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=38.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2808.826 E(kin)=6051.559 temperature=431.588 | | Etotal =-8860.385 grad(E)=32.561 E(BOND)=1885.999 E(ANGL)=1721.387 | | E(DIHE)=2293.039 E(IMPR)=334.488 E(VDW )=181.466 E(ELEC)=-15325.534 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=37.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.876 E(kin)=6010.142 temperature=428.634 | | Etotal =-8690.018 grad(E)=32.981 E(BOND)=1995.288 E(ANGL)=1757.822 | | E(DIHE)=2324.722 E(IMPR)=379.233 E(VDW )=210.092 E(ELEC)=-15408.966 | | E(HARM)=0.000 E(CDIH)=12.398 E(NCS )=0.000 E(NOE )=39.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.283 E(kin)=48.097 temperature=3.430 | | Etotal =82.837 grad(E)=0.288 E(BOND)=45.332 E(ANGL)=45.409 | | E(DIHE)=16.188 E(IMPR)=36.423 E(VDW )=14.016 E(ELEC)=46.620 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=4.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2995.904 E(kin)=5942.176 temperature=423.787 | | Etotal =-8938.081 grad(E)=32.715 E(BOND)=1930.155 E(ANGL)=1749.374 | | E(DIHE)=2277.322 E(IMPR)=380.423 E(VDW )=349.166 E(ELEC)=-15682.127 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2891.116 E(kin)=5980.078 temperature=426.490 | | Etotal =-8871.194 grad(E)=32.708 E(BOND)=1974.557 E(ANGL)=1726.151 | | E(DIHE)=2295.862 E(IMPR)=343.319 E(VDW )=246.010 E(ELEC)=-15509.108 | | E(HARM)=0.000 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=40.514 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.996 E(kin)=36.252 temperature=2.585 | | Etotal =66.832 grad(E)=0.223 E(BOND)=44.642 E(ANGL)=25.344 | | E(DIHE)=16.649 E(IMPR)=17.302 E(VDW )=54.872 E(ELEC)=113.355 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=7.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2785.496 E(kin)=5995.110 temperature=427.562 | | Etotal =-8780.606 grad(E)=32.845 E(BOND)=1984.922 E(ANGL)=1741.986 | | E(DIHE)=2310.292 E(IMPR)=361.276 E(VDW )=228.051 E(ELEC)=-15459.037 | | E(HARM)=0.000 E(CDIH)=11.949 E(NCS )=0.000 E(NOE )=39.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.937 E(kin)=45.163 temperature=3.221 | | Etotal =117.773 grad(E)=0.292 E(BOND)=46.167 E(ANGL)=40.037 | | E(DIHE)=21.860 E(IMPR)=33.696 E(VDW )=43.889 E(ELEC)=100.093 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=6.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3046.674 E(kin)=5981.444 temperature=426.587 | | Etotal =-9028.119 grad(E)=32.616 E(BOND)=1908.464 E(ANGL)=1774.441 | | E(DIHE)=2292.646 E(IMPR)=367.343 E(VDW )=331.525 E(ELEC)=-15748.193 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=33.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3042.865 E(kin)=5966.576 temperature=425.527 | | Etotal =-9009.441 grad(E)=32.544 E(BOND)=1966.170 E(ANGL)=1720.660 | | E(DIHE)=2288.568 E(IMPR)=369.121 E(VDW )=332.027 E(ELEC)=-15733.732 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=37.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.888 E(kin)=35.735 temperature=2.549 | | Etotal =40.161 grad(E)=0.185 E(BOND)=46.732 E(ANGL)=32.870 | | E(DIHE)=7.369 E(IMPR)=7.865 E(VDW )=36.971 E(ELEC)=33.029 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=6.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2871.286 E(kin)=5985.599 temperature=426.884 | | Etotal =-8856.884 grad(E)=32.744 E(BOND)=1978.672 E(ANGL)=1734.878 | | E(DIHE)=2303.051 E(IMPR)=363.891 E(VDW )=262.710 E(ELEC)=-15550.602 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=39.287 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.887 E(kin)=44.344 temperature=3.163 | | Etotal =146.360 grad(E)=0.297 E(BOND)=47.191 E(ANGL)=39.113 | | E(DIHE)=21.013 E(IMPR)=28.129 E(VDW )=64.360 E(ELEC)=154.308 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=6.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3144.122 E(kin)=5888.137 temperature=419.933 | | Etotal =-9032.258 grad(E)=32.870 E(BOND)=1966.592 E(ANGL)=1722.492 | | E(DIHE)=2296.208 E(IMPR)=352.536 E(VDW )=339.186 E(ELEC)=-15754.517 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=34.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3102.328 E(kin)=5969.820 temperature=425.758 | | Etotal =-9072.148 grad(E)=32.479 E(BOND)=1958.541 E(ANGL)=1692.718 | | E(DIHE)=2298.943 E(IMPR)=353.518 E(VDW )=366.944 E(ELEC)=-15792.011 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=36.840 | | 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)=41.702 E(kin)=41.246 temperature=2.942 | | Etotal =54.654 grad(E)=0.242 E(BOND)=45.462 E(ANGL)=37.186 | | E(DIHE)=8.820 E(IMPR)=13.073 E(VDW )=26.035 E(ELEC)=41.480 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=4.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2929.046 E(kin)=5981.654 temperature=426.602 | | Etotal =-8910.700 grad(E)=32.678 E(BOND)=1973.639 E(ANGL)=1724.338 | | E(DIHE)=2302.024 E(IMPR)=361.298 E(VDW )=288.768 E(ELEC)=-15610.955 | | E(HARM)=0.000 E(CDIH)=11.511 E(NCS )=0.000 E(NOE )=38.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.303 E(kin)=44.122 temperature=3.147 | | Etotal =159.691 grad(E)=0.307 E(BOND)=47.570 E(ANGL)=42.736 | | E(DIHE)=18.809 E(IMPR)=25.619 E(VDW )=72.893 E(ELEC)=170.926 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=6.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.02236 -0.04000 -0.00400 ang. mom. [amu A/ps] :-299315.44506 130340.19945 79911.77177 kin. ener. [Kcal/mol] : 0.59484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-3246.355 E(kin)=5633.239 temperature=401.754 | | Etotal =-8879.595 grad(E)=32.606 E(BOND)=1927.466 E(ANGL)=1773.267 | | E(DIHE)=2296.208 E(IMPR)=493.550 E(VDW )=339.186 E(ELEC)=-15754.517 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=34.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3553.984 E(kin)=5611.379 temperature=400.195 | | Etotal =-9165.363 grad(E)=31.964 E(BOND)=1909.539 E(ANGL)=1675.160 | | E(DIHE)=2290.028 E(IMPR)=371.452 E(VDW )=370.826 E(ELEC)=-15826.833 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=38.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.390 E(kin)=5645.784 temperature=402.649 | | Etotal =-9105.175 grad(E)=32.042 E(BOND)=1916.762 E(ANGL)=1673.973 | | E(DIHE)=2288.576 E(IMPR)=401.229 E(VDW )=374.377 E(ELEC)=-15811.782 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=41.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.223 E(kin)=51.063 temperature=3.642 | | Etotal =106.613 grad(E)=0.310 E(BOND)=31.567 E(ANGL)=36.853 | | E(DIHE)=7.705 E(IMPR)=38.635 E(VDW )=23.081 E(ELEC)=59.436 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=3.742 | | 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 573828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3664.109 E(kin)=5694.245 temperature=406.105 | | Etotal =-9358.354 grad(E)=31.604 E(BOND)=1839.882 E(ANGL)=1608.586 | | E(DIHE)=2307.179 E(IMPR)=355.864 E(VDW )=359.479 E(ELEC)=-15873.910 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=33.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3643.071 E(kin)=5623.630 temperature=401.069 | | Etotal =-9266.702 grad(E)=31.767 E(BOND)=1888.690 E(ANGL)=1612.891 | | E(DIHE)=2291.930 E(IMPR)=362.724 E(VDW )=337.733 E(ELEC)=-15812.244 | | E(HARM)=0.000 E(CDIH)=10.257 E(NCS )=0.000 E(NOE )=41.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.577 E(kin)=39.456 temperature=2.814 | | Etotal =50.302 grad(E)=0.237 E(BOND)=33.005 E(ANGL)=27.874 | | E(DIHE)=10.524 E(IMPR)=12.162 E(VDW )=42.854 E(ELEC)=39.397 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3551.231 E(kin)=5634.707 temperature=401.859 | | Etotal =-9185.938 grad(E)=31.905 E(BOND)=1902.726 E(ANGL)=1643.432 | | E(DIHE)=2290.253 E(IMPR)=381.977 E(VDW )=356.055 E(ELEC)=-15812.013 | | E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=41.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.843 E(kin)=46.955 temperature=3.349 | | Etotal =116.065 grad(E)=0.308 E(BOND)=35.212 E(ANGL)=44.725 | | E(DIHE)=9.374 E(IMPR)=34.510 E(VDW )=38.991 E(ELEC)=50.423 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3852.701 E(kin)=5614.076 temperature=400.387 | | Etotal =-9466.777 grad(E)=31.707 E(BOND)=1898.047 E(ANGL)=1595.736 | | E(DIHE)=2284.499 E(IMPR)=336.353 E(VDW )=391.612 E(ELEC)=-16020.555 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=40.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3759.224 E(kin)=5630.704 temperature=401.573 | | Etotal =-9389.929 grad(E)=31.643 E(BOND)=1880.424 E(ANGL)=1614.785 | | E(DIHE)=2292.553 E(IMPR)=346.290 E(VDW )=383.502 E(ELEC)=-15955.854 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.283 E(kin)=32.516 temperature=2.319 | | Etotal =54.395 grad(E)=0.200 E(BOND)=34.420 E(ANGL)=28.994 | | E(DIHE)=8.497 E(IMPR)=17.608 E(VDW )=18.356 E(ELEC)=39.211 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3620.562 E(kin)=5633.373 temperature=401.763 | | Etotal =-9253.935 grad(E)=31.817 E(BOND)=1895.292 E(ANGL)=1633.883 | | E(DIHE)=2291.019 E(IMPR)=370.081 E(VDW )=365.204 E(ELEC)=-15859.960 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=40.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.277 E(kin)=42.730 temperature=3.047 | | Etotal =138.615 grad(E)=0.303 E(BOND)=36.497 E(ANGL)=42.381 | | E(DIHE)=9.156 E(IMPR)=34.356 E(VDW )=35.962 E(ELEC)=82.494 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=5.438 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3889.223 E(kin)=5661.877 temperature=403.796 | | Etotal =-9551.100 grad(E)=31.401 E(BOND)=1872.466 E(ANGL)=1587.394 | | E(DIHE)=2275.431 E(IMPR)=368.832 E(VDW )=420.362 E(ELEC)=-16122.057 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=41.732 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.428 E(kin)=5614.165 temperature=400.393 | | Etotal =-9480.594 grad(E)=31.530 E(BOND)=1870.938 E(ANGL)=1598.455 | | E(DIHE)=2286.361 E(IMPR)=364.192 E(VDW )=450.150 E(ELEC)=-16098.951 | | E(HARM)=0.000 E(CDIH)=10.518 E(NCS )=0.000 E(NOE )=37.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.716 E(kin)=33.596 temperature=2.396 | | Etotal =37.004 grad(E)=0.160 E(BOND)=29.422 E(ANGL)=36.544 | | E(DIHE)=9.235 E(IMPR)=9.376 E(VDW )=38.737 E(ELEC)=34.643 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3682.029 E(kin)=5628.571 temperature=401.421 | | Etotal =-9310.600 grad(E)=31.746 E(BOND)=1889.204 E(ANGL)=1625.026 | | E(DIHE)=2289.855 E(IMPR)=368.609 E(VDW )=386.440 E(ELEC)=-15919.708 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=39.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.052 E(kin)=41.482 temperature=2.958 | | Etotal =156.159 grad(E)=0.302 E(BOND)=36.423 E(ANGL)=43.776 | | E(DIHE)=9.394 E(IMPR)=30.228 E(VDW )=51.942 E(ELEC)=126.938 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=5.355 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.00097 -0.04129 0.06499 ang. mom. [amu A/ps] : 64205.25429 135067.14956 -21948.96906 kin. ener. [Kcal/mol] : 1.66661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-4118.597 E(kin)=5268.787 temperature=375.762 | | Etotal =-9387.383 grad(E)=31.304 E(BOND)=1838.326 E(ANGL)=1637.718 | | E(DIHE)=2275.431 E(IMPR)=516.365 E(VDW )=420.362 E(ELEC)=-16122.057 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=41.732 | | 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 576434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4527.953 E(kin)=5286.755 temperature=377.043 | | Etotal =-9814.707 grad(E)=30.580 E(BOND)=1771.212 E(ANGL)=1488.221 | | E(DIHE)=2308.656 E(IMPR)=367.043 E(VDW )=424.433 E(ELEC)=-16227.515 | | E(HARM)=0.000 E(CDIH)=11.212 E(NCS )=0.000 E(NOE )=42.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4375.243 E(kin)=5308.390 temperature=378.586 | | Etotal =-9683.633 grad(E)=30.893 E(BOND)=1798.680 E(ANGL)=1574.658 | | E(DIHE)=2299.018 E(IMPR)=387.559 E(VDW )=424.271 E(ELEC)=-16217.817 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=38.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.243 E(kin)=47.043 temperature=3.355 | | Etotal =105.574 grad(E)=0.260 E(BOND)=31.153 E(ANGL)=47.358 | | E(DIHE)=10.085 E(IMPR)=28.763 E(VDW )=19.871 E(ELEC)=40.364 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=4.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4590.820 E(kin)=5285.134 temperature=376.927 | | Etotal =-9875.954 grad(E)=30.317 E(BOND)=1792.803 E(ANGL)=1531.098 | | E(DIHE)=2291.854 E(IMPR)=363.351 E(VDW )=457.394 E(ELEC)=-16355.641 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=35.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4553.002 E(kin)=5265.737 temperature=375.544 | | Etotal =-9818.740 grad(E)=30.593 E(BOND)=1783.515 E(ANGL)=1535.680 | | E(DIHE)=2296.884 E(IMPR)=356.748 E(VDW )=475.551 E(ELEC)=-16318.530 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=40.087 | | 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)=11.402 E(kin)=30.440 temperature=2.171 | | Etotal =32.791 grad(E)=0.195 E(BOND)=32.750 E(ANGL)=28.888 | | E(DIHE)=5.816 E(IMPR)=12.550 E(VDW )=37.004 E(ELEC)=56.237 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=5.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4464.123 E(kin)=5287.064 temperature=377.065 | | Etotal =-9751.187 grad(E)=30.743 E(BOND)=1791.097 E(ANGL)=1555.169 | | E(DIHE)=2297.951 E(IMPR)=372.154 E(VDW )=449.911 E(ELEC)=-16268.173 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=39.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.736 E(kin)=44.996 temperature=3.209 | | Etotal =103.315 grad(E)=0.275 E(BOND)=32.849 E(ANGL)=43.800 | | E(DIHE)=8.301 E(IMPR)=27.014 E(VDW )=39.236 E(ELEC)=70.226 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=5.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4625.412 E(kin)=5313.515 temperature=378.952 | | Etotal =-9938.928 grad(E)=30.297 E(BOND)=1765.363 E(ANGL)=1563.829 | | E(DIHE)=2284.833 E(IMPR)=348.002 E(VDW )=398.225 E(ELEC)=-16347.727 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=40.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4598.137 E(kin)=5263.171 temperature=375.361 | | Etotal =-9861.308 grad(E)=30.546 E(BOND)=1778.614 E(ANGL)=1552.834 | | E(DIHE)=2299.668 E(IMPR)=350.022 E(VDW )=468.545 E(ELEC)=-16362.492 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=42.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.884 E(kin)=32.623 temperature=2.327 | | Etotal =37.896 grad(E)=0.237 E(BOND)=36.733 E(ANGL)=29.344 | | E(DIHE)=9.536 E(IMPR)=11.094 E(VDW )=42.258 E(ELEC)=40.903 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4508.794 E(kin)=5279.099 temperature=376.497 | | Etotal =-9787.894 grad(E)=30.677 E(BOND)=1786.936 E(ANGL)=1554.391 | | E(DIHE)=2298.523 E(IMPR)=364.776 E(VDW )=456.122 E(ELEC)=-16299.613 | | E(HARM)=0.000 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=40.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.293 E(kin)=42.795 temperature=3.052 | | Etotal =101.437 grad(E)=0.279 E(BOND)=34.695 E(ANGL)=39.588 | | E(DIHE)=8.769 E(IMPR)=25.226 E(VDW )=41.216 E(ELEC)=76.305 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=5.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4622.987 E(kin)=5230.861 temperature=373.057 | | Etotal =-9853.848 grad(E)=30.902 E(BOND)=1858.417 E(ANGL)=1520.094 | | E(DIHE)=2278.732 E(IMPR)=347.848 E(VDW )=511.175 E(ELEC)=-16422.157 | | E(HARM)=0.000 E(CDIH)=9.414 E(NCS )=0.000 E(NOE )=42.629 | | 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)=-4609.347 E(kin)=5257.194 temperature=374.935 | | Etotal =-9866.541 grad(E)=30.531 E(BOND)=1780.685 E(ANGL)=1536.398 | | E(DIHE)=2288.512 E(IMPR)=356.784 E(VDW )=457.828 E(ELEC)=-16333.535 | | E(HARM)=0.000 E(CDIH)=9.222 E(NCS )=0.000 E(NOE )=37.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.547 E(kin)=30.587 temperature=2.181 | | Etotal =31.867 grad(E)=0.268 E(BOND)=36.962 E(ANGL)=27.054 | | E(DIHE)=7.712 E(IMPR)=15.695 E(VDW )=37.546 E(ELEC)=43.479 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4533.932 E(kin)=5273.623 temperature=376.107 | | Etotal =-9807.555 grad(E)=30.641 E(BOND)=1785.373 E(ANGL)=1549.892 | | E(DIHE)=2296.020 E(IMPR)=362.778 E(VDW )=456.549 E(ELEC)=-16308.094 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=39.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.057 E(kin)=41.200 temperature=2.938 | | Etotal =95.555 grad(E)=0.283 E(BOND)=35.379 E(ANGL)=37.671 | | E(DIHE)=9.557 E(IMPR)=23.470 E(VDW )=40.337 E(ELEC)=71.100 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=5.593 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.02816 0.03105 0.02953 ang. mom. [amu A/ps] : 48133.83406 99840.67910 -5422.38297 kin. ener. [Kcal/mol] : 0.73917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-4821.147 E(kin)=4881.900 temperature=348.169 | | Etotal =-9703.047 grad(E)=30.829 E(BOND)=1824.896 E(ANGL)=1565.277 | | E(DIHE)=2278.732 E(IMPR)=486.987 E(VDW )=511.175 E(ELEC)=-16422.157 | | E(HARM)=0.000 E(CDIH)=9.414 E(NCS )=0.000 E(NOE )=42.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5287.627 E(kin)=4949.016 temperature=352.956 | | Etotal =-10236.643 grad(E)=29.687 E(BOND)=1731.325 E(ANGL)=1486.302 | | E(DIHE)=2283.224 E(IMPR)=321.825 E(VDW )=394.645 E(ELEC)=-16508.089 | | E(HARM)=0.000 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=39.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5108.386 E(kin)=4965.990 temperature=354.167 | | Etotal =-10074.375 grad(E)=29.665 E(BOND)=1716.956 E(ANGL)=1466.641 | | E(DIHE)=2282.055 E(IMPR)=372.295 E(VDW )=452.617 E(ELEC)=-16416.034 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=40.206 | | 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)=137.710 E(kin)=40.655 temperature=2.899 | | Etotal =120.773 grad(E)=0.434 E(BOND)=35.137 E(ANGL)=46.728 | | E(DIHE)=10.674 E(IMPR)=25.634 E(VDW )=28.724 E(ELEC)=44.340 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=3.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5338.858 E(kin)=4947.359 temperature=352.838 | | Etotal =-10286.217 grad(E)=29.255 E(BOND)=1704.579 E(ANGL)=1375.224 | | E(DIHE)=2286.239 E(IMPR)=341.191 E(VDW )=470.496 E(ELEC)=-16512.579 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=37.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5325.188 E(kin)=4913.572 temperature=350.428 | | Etotal =-10238.760 grad(E)=29.389 E(BOND)=1692.628 E(ANGL)=1432.385 | | E(DIHE)=2284.048 E(IMPR)=342.760 E(VDW )=428.748 E(ELEC)=-16472.800 | | E(HARM)=0.000 E(CDIH)=12.784 E(NCS )=0.000 E(NOE )=40.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.028 E(kin)=39.162 temperature=2.793 | | Etotal =41.440 grad(E)=0.354 E(BOND)=32.756 E(ANGL)=38.288 | | E(DIHE)=6.556 E(IMPR)=10.084 E(VDW )=40.582 E(ELEC)=42.816 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=3.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5216.787 E(kin)=4939.781 temperature=352.297 | | Etotal =-10156.568 grad(E)=29.527 E(BOND)=1704.792 E(ANGL)=1449.513 | | E(DIHE)=2283.052 E(IMPR)=357.528 E(VDW )=440.683 E(ELEC)=-16444.417 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=40.447 | | E(COUP)=0.000 E(CARB)=0.000 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)=146.155 E(kin)=47.751 temperature=3.406 | | Etotal =122.095 grad(E)=0.419 E(BOND)=36.080 E(ANGL)=46.023 | | E(DIHE)=8.914 E(IMPR)=24.444 E(VDW )=37.127 E(ELEC)=52.012 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5488.293 E(kin)=4971.267 temperature=354.543 | | Etotal =-10459.559 grad(E)=28.662 E(BOND)=1649.394 E(ANGL)=1374.105 | | E(DIHE)=2308.188 E(IMPR)=321.842 E(VDW )=521.626 E(ELEC)=-16690.231 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=47.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5402.771 E(kin)=4925.420 temperature=351.273 | | Etotal =-10328.191 grad(E)=29.259 E(BOND)=1693.773 E(ANGL)=1419.266 | | E(DIHE)=2291.644 E(IMPR)=345.689 E(VDW )=495.134 E(ELEC)=-16628.181 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=43.028 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.941 E(kin)=35.780 temperature=2.552 | | Etotal =67.014 grad(E)=0.291 E(BOND)=23.356 E(ANGL)=34.673 | | E(DIHE)=7.874 E(IMPR)=13.452 E(VDW )=19.836 E(ELEC)=59.014 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=5.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5278.782 E(kin)=4934.994 temperature=351.956 | | Etotal =-10213.775 grad(E)=29.438 E(BOND)=1701.119 E(ANGL)=1439.431 | | E(DIHE)=2285.916 E(IMPR)=353.581 E(VDW )=458.833 E(ELEC)=-16505.671 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=41.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.086 E(kin)=44.639 temperature=3.184 | | Etotal =134.092 grad(E)=0.402 E(BOND)=32.812 E(ANGL)=44.901 | | E(DIHE)=9.489 E(IMPR)=22.131 E(VDW )=41.340 E(ELEC)=102.316 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=4.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5569.960 E(kin)=4982.196 temperature=355.322 | | Etotal =-10552.156 grad(E)=28.958 E(BOND)=1693.580 E(ANGL)=1369.778 | | E(DIHE)=2302.547 E(IMPR)=324.887 E(VDW )=502.166 E(ELEC)=-16786.216 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=35.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5485.213 E(kin)=4918.973 temperature=350.813 | | Etotal =-10404.186 grad(E)=29.135 E(BOND)=1682.344 E(ANGL)=1436.557 | | E(DIHE)=2288.716 E(IMPR)=330.800 E(VDW )=520.109 E(ELEC)=-16707.697 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=36.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.265 E(kin)=36.984 temperature=2.638 | | Etotal =55.409 grad(E)=0.232 E(BOND)=26.547 E(ANGL)=29.561 | | E(DIHE)=7.906 E(IMPR)=9.440 E(VDW )=12.086 E(ELEC)=52.166 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5330.389 E(kin)=4930.989 temperature=351.670 | | Etotal =-10261.378 grad(E)=29.362 E(BOND)=1696.425 E(ANGL)=1438.712 | | E(DIHE)=2286.616 E(IMPR)=347.886 E(VDW )=474.152 E(ELEC)=-16556.178 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=40.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.005 E(kin)=43.412 temperature=3.096 | | Etotal =145.090 grad(E)=0.389 E(BOND)=32.400 E(ANGL)=41.619 | | E(DIHE)=9.199 E(IMPR)=22.066 E(VDW )=44.970 E(ELEC)=127.218 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=5.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.07985 0.03656 -0.03905 ang. mom. [amu A/ps] : 97365.14935 -17835.95606 66826.67888 kin. ener. [Kcal/mol] : 2.59649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-5856.841 E(kin)=4549.994 temperature=324.498 | | Etotal =-10406.836 grad(E)=29.011 E(BOND)=1663.715 E(ANGL)=1415.009 | | E(DIHE)=2302.547 E(IMPR)=454.842 E(VDW )=502.166 E(ELEC)=-16786.216 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=35.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6165.365 E(kin)=4645.632 temperature=331.319 | | Etotal =-10810.997 grad(E)=27.866 E(BOND)=1592.792 E(ANGL)=1322.539 | | E(DIHE)=2293.694 E(IMPR)=323.140 E(VDW )=563.994 E(ELEC)=-16953.516 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=39.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6033.783 E(kin)=4596.192 temperature=327.793 | | Etotal =-10629.975 grad(E)=28.540 E(BOND)=1628.867 E(ANGL)=1372.547 | | E(DIHE)=2292.300 E(IMPR)=347.248 E(VDW )=527.004 E(ELEC)=-16846.293 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=39.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.484 E(kin)=40.712 temperature=2.904 | | Etotal =89.403 grad(E)=0.213 E(BOND)=34.558 E(ANGL)=33.465 | | E(DIHE)=5.461 E(IMPR)=31.572 E(VDW )=24.453 E(ELEC)=44.485 | | E(HARM)=0.000 E(CDIH)=1.922 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 581147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6246.969 E(kin)=4491.673 temperature=320.339 | | Etotal =-10738.642 grad(E)=28.468 E(BOND)=1660.974 E(ANGL)=1359.073 | | E(DIHE)=2304.379 E(IMPR)=308.553 E(VDW )=549.496 E(ELEC)=-16971.486 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=42.034 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6240.658 E(kin)=4564.306 temperature=325.519 | | Etotal =-10804.964 grad(E)=28.237 E(BOND)=1619.381 E(ANGL)=1333.838 | | E(DIHE)=2289.153 E(IMPR)=329.152 E(VDW )=595.049 E(ELEC)=-17027.258 | | E(HARM)=0.000 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=45.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.597 E(kin)=39.501 temperature=2.817 | | Etotal =44.052 grad(E)=0.360 E(BOND)=36.464 E(ANGL)=30.696 | | E(DIHE)=7.134 E(IMPR)=13.221 E(VDW )=22.175 E(ELEC)=36.600 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6137.221 E(kin)=4580.249 temperature=326.656 | | Etotal =-10717.470 grad(E)=28.388 E(BOND)=1624.124 E(ANGL)=1353.193 | | E(DIHE)=2290.727 E(IMPR)=338.200 E(VDW )=561.027 E(ELEC)=-16936.776 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=42.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.903 E(kin)=43.163 temperature=3.078 | | Etotal =112.348 grad(E)=0.332 E(BOND)=35.839 E(ANGL)=37.492 | | E(DIHE)=6.545 E(IMPR)=25.839 E(VDW )=41.260 E(ELEC)=99.229 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=5.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6305.095 E(kin)=4530.038 temperature=323.075 | | Etotal =-10835.133 grad(E)=28.456 E(BOND)=1657.405 E(ANGL)=1372.047 | | E(DIHE)=2318.280 E(IMPR)=309.219 E(VDW )=517.502 E(ELEC)=-17060.242 | | E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=40.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6264.833 E(kin)=4565.608 temperature=325.612 | | Etotal =-10830.440 grad(E)=28.174 E(BOND)=1609.186 E(ANGL)=1331.109 | | E(DIHE)=2315.602 E(IMPR)=304.089 E(VDW )=559.058 E(ELEC)=-17001.068 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=40.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.738 E(kin)=30.447 temperature=2.171 | | Etotal =37.098 grad(E)=0.240 E(BOND)=30.360 E(ANGL)=26.445 | | E(DIHE)=4.498 E(IMPR)=10.123 E(VDW )=16.212 E(ELEC)=39.490 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6179.758 E(kin)=4575.369 temperature=326.308 | | Etotal =-10755.126 grad(E)=28.317 E(BOND)=1619.145 E(ANGL)=1345.831 | | E(DIHE)=2299.018 E(IMPR)=326.830 E(VDW )=560.371 E(ELEC)=-16958.206 | | E(HARM)=0.000 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=42.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.368 E(kin)=39.983 temperature=2.852 | | Etotal =108.211 grad(E)=0.321 E(BOND)=34.830 E(ANGL)=35.757 | | E(DIHE)=13.146 E(IMPR)=27.163 E(VDW )=34.977 E(ELEC)=89.457 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6233.608 E(kin)=4564.983 temperature=325.567 | | Etotal =-10798.591 grad(E)=28.676 E(BOND)=1667.152 E(ANGL)=1358.438 | | E(DIHE)=2290.928 E(IMPR)=314.094 E(VDW )=565.794 E(ELEC)=-17044.900 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=35.260 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6273.076 E(kin)=4549.989 temperature=324.498 | | Etotal =-10823.065 grad(E)=28.147 E(BOND)=1598.300 E(ANGL)=1345.636 | | E(DIHE)=2296.812 E(IMPR)=324.161 E(VDW )=503.305 E(ELEC)=-16942.860 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=39.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.129 E(kin)=37.271 temperature=2.658 | | Etotal =51.234 grad(E)=0.423 E(BOND)=26.496 E(ANGL)=34.555 | | E(DIHE)=13.424 E(IMPR)=9.496 E(VDW )=24.000 E(ELEC)=41.334 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6203.087 E(kin)=4569.024 temperature=325.856 | | Etotal =-10772.111 grad(E)=28.274 E(BOND)=1613.934 E(ANGL)=1345.782 | | E(DIHE)=2298.467 E(IMPR)=326.163 E(VDW )=546.104 E(ELEC)=-16954.370 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=41.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.578 E(kin)=40.830 temperature=2.912 | | Etotal =101.508 grad(E)=0.357 E(BOND)=34.159 E(ANGL)=35.461 | | E(DIHE)=13.251 E(IMPR)=24.026 E(VDW )=40.892 E(ELEC)=80.457 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.02116 -0.01107 0.00101 ang. mom. [amu A/ps] : 141381.47166 -13058.54418 -21561.37690 kin. ener. [Kcal/mol] : 0.16063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-6388.714 E(kin)=4271.910 temperature=304.666 | | Etotal =-10660.624 grad(E)=28.859 E(BOND)=1640.194 E(ANGL)=1401.429 | | E(DIHE)=2290.928 E(IMPR)=436.028 E(VDW )=565.794 E(ELEC)=-17044.900 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=35.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6999.726 E(kin)=4219.255 temperature=300.911 | | Etotal =-11218.981 grad(E)=27.672 E(BOND)=1553.681 E(ANGL)=1258.349 | | E(DIHE)=2313.225 E(IMPR)=284.249 E(VDW )=609.285 E(ELEC)=-17288.245 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=40.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6762.340 E(kin)=4280.723 temperature=305.294 | | Etotal =-11043.063 grad(E)=27.571 E(BOND)=1544.276 E(ANGL)=1309.798 | | E(DIHE)=2304.731 E(IMPR)=331.194 E(VDW )=581.840 E(ELEC)=-17165.968 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=39.113 | | 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)=176.882 E(kin)=40.570 temperature=2.893 | | Etotal =152.919 grad(E)=0.430 E(BOND)=31.624 E(ANGL)=42.895 | | E(DIHE)=10.156 E(IMPR)=34.604 E(VDW )=21.849 E(ELEC)=98.511 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=3.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7103.549 E(kin)=4186.110 temperature=298.547 | | Etotal =-11289.660 grad(E)=27.049 E(BOND)=1511.941 E(ANGL)=1256.810 | | E(DIHE)=2303.410 E(IMPR)=268.992 E(VDW )=616.729 E(ELEC)=-17302.381 | | E(HARM)=0.000 E(CDIH)=10.609 E(NCS )=0.000 E(NOE )=44.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7079.264 E(kin)=4217.628 temperature=300.795 | | Etotal =-11296.893 grad(E)=27.014 E(BOND)=1514.260 E(ANGL)=1241.321 | | E(DIHE)=2309.696 E(IMPR)=291.723 E(VDW )=618.182 E(ELEC)=-17330.860 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=47.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.026 E(kin)=34.152 temperature=2.436 | | Etotal =38.364 grad(E)=0.390 E(BOND)=31.795 E(ANGL)=28.794 | | E(DIHE)=6.380 E(IMPR)=15.066 E(VDW )=11.406 E(ELEC)=33.213 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6920.802 E(kin)=4249.176 temperature=303.045 | | Etotal =-11169.978 grad(E)=27.293 E(BOND)=1529.268 E(ANGL)=1275.559 | | E(DIHE)=2307.214 E(IMPR)=311.459 E(VDW )=600.011 E(ELEC)=-17248.414 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=43.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.846 E(kin)=49.004 temperature=3.495 | | Etotal =168.924 grad(E)=0.496 E(BOND)=35.082 E(ANGL)=50.068 | | E(DIHE)=8.837 E(IMPR)=33.192 E(VDW )=25.178 E(ELEC)=110.459 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7172.366 E(kin)=4241.775 temperature=302.517 | | Etotal =-11414.141 grad(E)=27.003 E(BOND)=1565.571 E(ANGL)=1221.936 | | E(DIHE)=2283.010 E(IMPR)=302.191 E(VDW )=656.355 E(ELEC)=-17499.354 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=43.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7114.553 E(kin)=4216.666 temperature=300.726 | | Etotal =-11331.219 grad(E)=26.988 E(BOND)=1519.445 E(ANGL)=1249.134 | | E(DIHE)=2299.313 E(IMPR)=290.309 E(VDW )=633.437 E(ELEC)=-17376.911 | | E(HARM)=0.000 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=43.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.341 E(kin)=32.530 temperature=2.320 | | Etotal =49.921 grad(E)=0.306 E(BOND)=32.694 E(ANGL)=24.227 | | E(DIHE)=6.251 E(IMPR)=13.994 E(VDW )=16.925 E(ELEC)=55.890 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6985.386 E(kin)=4238.339 temperature=302.272 | | Etotal =-11223.725 grad(E)=27.191 E(BOND)=1525.994 E(ANGL)=1266.751 | | E(DIHE)=2304.580 E(IMPR)=304.409 E(VDW )=611.153 E(ELEC)=-17291.246 | | E(HARM)=0.000 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=43.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.001 E(kin)=46.781 temperature=3.336 | | Etotal =160.099 grad(E)=0.465 E(BOND)=34.616 E(ANGL)=44.967 | | E(DIHE)=8.886 E(IMPR)=29.986 E(VDW )=27.684 E(ELEC)=113.334 | | E(HARM)=0.000 E(CDIH)=2.573 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 593473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7150.038 E(kin)=4194.899 temperature=299.174 | | Etotal =-11344.937 grad(E)=26.636 E(BOND)=1515.007 E(ANGL)=1253.993 | | E(DIHE)=2306.631 E(IMPR)=315.478 E(VDW )=720.519 E(ELEC)=-17501.171 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=35.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7191.946 E(kin)=4201.503 temperature=299.645 | | Etotal =-11393.448 grad(E)=26.857 E(BOND)=1508.115 E(ANGL)=1228.491 | | E(DIHE)=2299.624 E(IMPR)=305.422 E(VDW )=665.581 E(ELEC)=-17447.512 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=37.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.287 E(kin)=30.763 temperature=2.194 | | Etotal =45.029 grad(E)=0.213 E(BOND)=32.633 E(ANGL)=30.661 | | E(DIHE)=14.926 E(IMPR)=12.408 E(VDW )=33.241 E(ELEC)=37.566 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7037.026 E(kin)=4229.130 temperature=301.615 | | Etotal =-11266.156 grad(E)=27.108 E(BOND)=1521.524 E(ANGL)=1257.186 | | E(DIHE)=2303.341 E(IMPR)=304.662 E(VDW )=624.760 E(ELEC)=-17330.313 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=41.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.937 E(kin)=46.178 temperature=3.293 | | Etotal =158.530 grad(E)=0.441 E(BOND)=34.998 E(ANGL)=45.011 | | E(DIHE)=10.933 E(IMPR)=26.703 E(VDW )=37.503 E(ELEC)=120.684 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=5.577 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.01210 -0.00931 0.03944 ang. mom. [amu A/ps] : -4176.09364 7772.70652 56195.54480 kin. ener. [Kcal/mol] : 0.50269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-7380.512 E(kin)=3852.257 temperature=274.737 | | Etotal =-11232.770 grad(E)=26.977 E(BOND)=1488.658 E(ANGL)=1295.788 | | E(DIHE)=2306.631 E(IMPR)=412.200 E(VDW )=720.519 E(ELEC)=-17501.171 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=35.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7873.585 E(kin)=3890.428 temperature=277.459 | | Etotal =-11764.013 grad(E)=26.008 E(BOND)=1435.769 E(ANGL)=1128.252 | | E(DIHE)=2301.166 E(IMPR)=279.220 E(VDW )=744.881 E(ELEC)=-17710.739 | | E(HARM)=0.000 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=44.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7666.954 E(kin)=3917.322 temperature=279.377 | | Etotal =-11584.276 grad(E)=26.299 E(BOND)=1461.195 E(ANGL)=1197.809 | | E(DIHE)=2300.124 E(IMPR)=305.526 E(VDW )=692.002 E(ELEC)=-17585.796 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=37.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.096 E(kin)=31.001 temperature=2.211 | | Etotal =137.062 grad(E)=0.290 E(BOND)=32.134 E(ANGL)=32.413 | | E(DIHE)=9.996 E(IMPR)=28.473 E(VDW )=25.857 E(ELEC)=72.814 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=6.030 | | 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 595045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7956.175 E(kin)=3875.630 temperature=276.404 | | Etotal =-11831.805 grad(E)=25.890 E(BOND)=1445.038 E(ANGL)=1146.314 | | E(DIHE)=2308.131 E(IMPR)=256.985 E(VDW )=714.408 E(ELEC)=-17761.442 | | E(HARM)=0.000 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=49.213 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7915.068 E(kin)=3865.736 temperature=275.698 | | Etotal =-11780.804 grad(E)=25.929 E(BOND)=1439.142 E(ANGL)=1156.011 | | E(DIHE)=2302.357 E(IMPR)=283.917 E(VDW )=719.155 E(ELEC)=-17734.911 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=45.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.637 E(kin)=23.631 temperature=1.685 | | Etotal =32.237 grad(E)=0.115 E(BOND)=33.792 E(ANGL)=19.680 | | E(DIHE)=8.826 E(IMPR)=15.942 E(VDW )=10.583 E(ELEC)=37.481 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7791.011 E(kin)=3891.529 temperature=277.538 | | Etotal =-11682.540 grad(E)=26.114 E(BOND)=1450.169 E(ANGL)=1176.910 | | E(DIHE)=2301.241 E(IMPR)=294.721 E(VDW )=705.579 E(ELEC)=-17660.353 | | E(HARM)=0.000 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=41.497 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.358 E(kin)=37.749 temperature=2.692 | | Etotal =139.887 grad(E)=0.288 E(BOND)=34.768 E(ANGL)=33.996 | | E(DIHE)=9.495 E(IMPR)=25.479 E(VDW )=23.971 E(ELEC)=94.404 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8016.950 E(kin)=3875.180 temperature=276.372 | | Etotal =-11892.130 grad(E)=25.781 E(BOND)=1409.004 E(ANGL)=1113.486 | | E(DIHE)=2315.728 E(IMPR)=280.444 E(VDW )=655.405 E(ELEC)=-17705.222 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=29.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7997.664 E(kin)=3863.057 temperature=275.507 | | Etotal =-11860.721 grad(E)=25.809 E(BOND)=1433.618 E(ANGL)=1117.520 | | E(DIHE)=2316.998 E(IMPR)=279.775 E(VDW )=744.480 E(ELEC)=-17808.036 | | E(HARM)=0.000 E(CDIH)=12.957 E(NCS )=0.000 E(NOE )=41.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.195 E(kin)=23.130 temperature=1.650 | | Etotal =25.741 grad(E)=0.144 E(BOND)=29.105 E(ANGL)=20.077 | | E(DIHE)=6.190 E(IMPR)=9.621 E(VDW )=41.607 E(ELEC)=53.116 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7859.896 E(kin)=3882.038 temperature=276.861 | | Etotal =-11741.934 grad(E)=26.012 E(BOND)=1444.652 E(ANGL)=1157.114 | | E(DIHE)=2306.493 E(IMPR)=289.739 E(VDW )=718.546 E(ELEC)=-17709.581 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.786 E(kin)=36.173 temperature=2.580 | | Etotal =142.554 grad(E)=0.288 E(BOND)=33.899 E(ANGL)=41.093 | | E(DIHE)=11.316 E(IMPR)=22.656 E(VDW )=36.006 E(ELEC)=108.299 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=7.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7972.987 E(kin)=3881.187 temperature=276.800 | | Etotal =-11854.174 grad(E)=25.991 E(BOND)=1487.071 E(ANGL)=1180.110 | | E(DIHE)=2279.048 E(IMPR)=274.354 E(VDW )=750.442 E(ELEC)=-17865.821 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=35.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8004.536 E(kin)=3851.674 temperature=274.695 | | Etotal =-11856.210 grad(E)=25.791 E(BOND)=1430.744 E(ANGL)=1133.728 | | E(DIHE)=2301.401 E(IMPR)=282.989 E(VDW )=714.429 E(ELEC)=-17769.845 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=40.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.544 E(kin)=33.230 temperature=2.370 | | Etotal =40.432 grad(E)=0.307 E(BOND)=30.268 E(ANGL)=30.463 | | E(DIHE)=14.384 E(IMPR)=7.804 E(VDW )=38.265 E(ELEC)=45.524 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7896.056 E(kin)=3874.447 temperature=276.320 | | Etotal =-11770.503 grad(E)=25.957 E(BOND)=1441.175 E(ANGL)=1151.267 | | E(DIHE)=2305.220 E(IMPR)=288.052 E(VDW )=717.517 E(ELEC)=-17724.647 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=41.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.913 E(kin)=37.819 temperature=2.697 | | Etotal =134.531 grad(E)=0.308 E(BOND)=33.573 E(ANGL)=40.013 | | E(DIHE)=12.354 E(IMPR)=20.217 E(VDW )=36.627 E(ELEC)=99.978 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.05586 0.01345 -0.00537 ang. mom. [amu A/ps] : -63348.35151 -34003.74183 41434.96963 kin. ener. [Kcal/mol] : 0.93601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-8230.127 E(kin)=3526.371 temperature=251.495 | | Etotal =-11756.498 grad(E)=26.455 E(BOND)=1461.542 E(ANGL)=1221.105 | | E(DIHE)=2279.048 E(IMPR)=356.565 E(VDW )=750.442 E(ELEC)=-17865.821 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=35.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8737.084 E(kin)=3486.942 temperature=248.683 | | Etotal =-12224.026 grad(E)=25.668 E(BOND)=1417.455 E(ANGL)=1066.479 | | E(DIHE)=2310.818 E(IMPR)=260.393 E(VDW )=666.255 E(ELEC)=-17989.686 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=37.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8518.356 E(kin)=3567.041 temperature=254.396 | | Etotal =-12085.397 grad(E)=25.774 E(BOND)=1394.508 E(ANGL)=1081.564 | | E(DIHE)=2298.046 E(IMPR)=282.962 E(VDW )=651.047 E(ELEC)=-17843.078 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=41.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.108 E(kin)=35.437 temperature=2.527 | | Etotal =133.406 grad(E)=0.310 E(BOND)=31.268 E(ANGL)=39.046 | | E(DIHE)=7.360 E(IMPR)=16.781 E(VDW )=53.946 E(ELEC)=46.516 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=3.855 | | 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 597266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8800.662 E(kin)=3539.937 temperature=252.463 | | Etotal =-12340.600 grad(E)=25.007 E(BOND)=1359.611 E(ANGL)=1021.298 | | E(DIHE)=2298.884 E(IMPR)=266.309 E(VDW )=816.092 E(ELEC)=-18152.159 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=46.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8764.796 E(kin)=3513.516 temperature=250.578 | | Etotal =-12278.312 grad(E)=25.361 E(BOND)=1377.090 E(ANGL)=1043.140 | | E(DIHE)=2305.547 E(IMPR)=256.362 E(VDW )=772.700 E(ELEC)=-18084.289 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=42.017 | | 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)=13.669 E(kin)=22.734 temperature=1.621 | | Etotal =28.073 grad(E)=0.251 E(BOND)=20.670 E(ANGL)=22.160 | | E(DIHE)=4.391 E(IMPR)=6.928 E(VDW )=40.359 E(ELEC)=60.802 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=5.226 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8641.576 E(kin)=3540.279 temperature=252.487 | | Etotal =-12181.854 grad(E)=25.567 E(BOND)=1385.799 E(ANGL)=1062.352 | | E(DIHE)=2301.796 E(IMPR)=269.662 E(VDW )=711.873 E(ELEC)=-17963.683 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=41.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.002 E(kin)=40.031 temperature=2.855 | | Etotal =136.370 grad(E)=0.349 E(BOND)=27.898 E(ANGL)=37.107 | | E(DIHE)=7.127 E(IMPR)=18.485 E(VDW )=77.262 E(ELEC)=132.197 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8848.814 E(kin)=3511.339 temperature=250.423 | | Etotal =-12360.152 grad(E)=25.115 E(BOND)=1388.947 E(ANGL)=1040.440 | | E(DIHE)=2302.968 E(IMPR)=241.622 E(VDW )=871.826 E(ELEC)=-18253.594 | | E(HARM)=0.000 E(CDIH)=9.561 E(NCS )=0.000 E(NOE )=38.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8850.537 E(kin)=3510.625 temperature=250.372 | | Etotal =-12361.162 grad(E)=25.235 E(BOND)=1362.656 E(ANGL)=1043.565 | | E(DIHE)=2292.975 E(IMPR)=265.152 E(VDW )=812.185 E(ELEC)=-18186.319 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=41.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.647 E(kin)=23.279 temperature=1.660 | | Etotal =31.509 grad(E)=0.249 E(BOND)=19.723 E(ANGL)=24.523 | | E(DIHE)=4.391 E(IMPR)=14.586 E(VDW )=30.557 E(ELEC)=38.856 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=5.406 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8711.229 E(kin)=3530.394 temperature=251.782 | | Etotal =-12241.624 grad(E)=25.457 E(BOND)=1378.084 E(ANGL)=1056.090 | | E(DIHE)=2298.856 E(IMPR)=268.159 E(VDW )=745.311 E(ELEC)=-18037.895 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=41.377 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.694 E(kin)=38.005 temperature=2.710 | | Etotal =140.973 grad(E)=0.356 E(BOND)=27.705 E(ANGL)=34.596 | | E(DIHE)=7.588 E(IMPR)=17.414 E(VDW )=80.789 E(ELEC)=152.213 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8931.828 E(kin)=3514.474 temperature=250.647 | | Etotal =-12446.303 grad(E)=25.212 E(BOND)=1381.784 E(ANGL)=1035.626 | | E(DIHE)=2307.990 E(IMPR)=248.745 E(VDW )=851.046 E(ELEC)=-18318.895 | | E(HARM)=0.000 E(CDIH)=8.693 E(NCS )=0.000 E(NOE )=38.709 | | 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)=-8894.530 E(kin)=3516.601 temperature=250.798 | | Etotal =-12411.131 grad(E)=25.156 E(BOND)=1375.109 E(ANGL)=1037.290 | | E(DIHE)=2292.435 E(IMPR)=257.832 E(VDW )=866.554 E(ELEC)=-18288.626 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=39.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.081 E(kin)=24.337 temperature=1.736 | | Etotal =36.676 grad(E)=0.303 E(BOND)=22.390 E(ANGL)=23.429 | | E(DIHE)=8.701 E(IMPR)=8.940 E(VDW )=11.578 E(ELEC)=23.490 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=1.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8757.055 E(kin)=3526.946 temperature=251.536 | | Etotal =-12284.000 grad(E)=25.382 E(BOND)=1377.340 E(ANGL)=1051.390 | | E(DIHE)=2297.251 E(IMPR)=265.577 E(VDW )=775.621 E(ELEC)=-18100.578 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=40.963 | | 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 200 steps ----------------------- | E(kin)+E(total)=164.627 E(kin)=35.595 temperature=2.539 | | Etotal =143.627 grad(E)=0.367 E(BOND)=26.508 E(ANGL)=33.183 | | E(DIHE)=8.357 E(IMPR)=16.353 E(VDW )=87.664 E(ELEC)=171.178 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=4.385 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.03180 0.02225 0.01180 ang. mom. [amu A/ps] : -26505.49938 -46573.28409 42943.71837 kin. ener. [Kcal/mol] : 0.46254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-9233.763 E(kin)=3119.635 temperature=222.487 | | Etotal =-12353.398 grad(E)=25.987 E(BOND)=1360.825 E(ANGL)=1072.191 | | E(DIHE)=2307.990 E(IMPR)=326.044 E(VDW )=851.046 E(ELEC)=-18318.895 | | E(HARM)=0.000 E(CDIH)=8.693 E(NCS )=0.000 E(NOE )=38.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9604.780 E(kin)=3213.976 temperature=229.216 | | Etotal =-12818.756 grad(E)=23.973 E(BOND)=1272.367 E(ANGL)=978.720 | | E(DIHE)=2304.642 E(IMPR)=227.423 E(VDW )=880.590 E(ELEC)=-18521.168 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9454.596 E(kin)=3200.731 temperature=228.271 | | Etotal =-12655.328 grad(E)=24.783 E(BOND)=1309.502 E(ANGL)=998.746 | | E(DIHE)=2296.054 E(IMPR)=255.675 E(VDW )=860.387 E(ELEC)=-18423.060 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=39.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.780 E(kin)=32.592 temperature=2.324 | | Etotal =104.574 grad(E)=0.425 E(BOND)=25.339 E(ANGL)=23.606 | | E(DIHE)=6.478 E(IMPR)=14.372 E(VDW )=31.792 E(ELEC)=52.044 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=4.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9718.901 E(kin)=3149.162 temperature=224.593 | | Etotal =-12868.063 grad(E)=24.407 E(BOND)=1298.023 E(ANGL)=936.770 | | E(DIHE)=2293.682 E(IMPR)=247.348 E(VDW )=871.863 E(ELEC)=-18572.773 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=50.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9664.936 E(kin)=3168.313 temperature=225.959 | | Etotal =-12833.249 grad(E)=24.373 E(BOND)=1288.615 E(ANGL)=966.457 | | E(DIHE)=2296.256 E(IMPR)=247.834 E(VDW )=893.241 E(ELEC)=-18575.378 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=42.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.174 E(kin)=24.794 temperature=1.768 | | Etotal =45.168 grad(E)=0.252 E(BOND)=24.415 E(ANGL)=21.705 | | E(DIHE)=5.327 E(IMPR)=8.865 E(VDW )=8.099 E(ELEC)=24.511 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9559.766 E(kin)=3184.522 temperature=227.115 | | Etotal =-12744.288 grad(E)=24.578 E(BOND)=1299.058 E(ANGL)=982.601 | | E(DIHE)=2296.155 E(IMPR)=251.754 E(VDW )=876.814 E(ELEC)=-18499.219 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=40.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.127 E(kin)=33.185 temperature=2.367 | | Etotal =120.008 grad(E)=0.405 E(BOND)=26.984 E(ANGL)=27.835 | | E(DIHE)=5.931 E(IMPR)=12.568 E(VDW )=28.426 E(ELEC)=86.341 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9729.795 E(kin)=3198.019 temperature=228.078 | | Etotal =-12927.815 grad(E)=24.207 E(BOND)=1248.245 E(ANGL)=955.661 | | E(DIHE)=2299.266 E(IMPR)=242.167 E(VDW )=888.323 E(ELEC)=-18613.357 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=38.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9736.510 E(kin)=3157.165 temperature=225.164 | | Etotal =-12893.675 grad(E)=24.208 E(BOND)=1278.932 E(ANGL)=941.687 | | E(DIHE)=2296.377 E(IMPR)=242.756 E(VDW )=891.015 E(ELEC)=-18597.350 | | E(HARM)=0.000 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=42.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.615 E(kin)=22.844 temperature=1.629 | | Etotal =22.037 grad(E)=0.130 E(BOND)=19.136 E(ANGL)=20.454 | | E(DIHE)=6.669 E(IMPR)=9.043 E(VDW )=20.615 E(ELEC)=17.030 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9618.681 E(kin)=3175.403 temperature=226.465 | | Etotal =-12794.084 grad(E)=24.454 E(BOND)=1292.349 E(ANGL)=968.963 | | E(DIHE)=2296.229 E(IMPR)=248.755 E(VDW )=881.548 E(ELEC)=-18531.929 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=41.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.019 E(kin)=32.778 temperature=2.338 | | Etotal =121.336 grad(E)=0.381 E(BOND)=26.410 E(ANGL)=32.062 | | E(DIHE)=6.188 E(IMPR)=12.270 E(VDW )=26.929 E(ELEC)=84.891 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9755.237 E(kin)=3140.887 temperature=224.003 | | Etotal =-12896.124 grad(E)=23.956 E(BOND)=1292.023 E(ANGL)=1002.752 | | E(DIHE)=2278.751 E(IMPR)=246.612 E(VDW )=894.698 E(ELEC)=-18657.821 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9768.189 E(kin)=3156.634 temperature=225.126 | | Etotal =-12924.823 grad(E)=24.087 E(BOND)=1271.832 E(ANGL)=967.685 | | E(DIHE)=2282.766 E(IMPR)=248.383 E(VDW )=857.472 E(ELEC)=-18602.542 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=40.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.518 E(kin)=25.042 temperature=1.786 | | Etotal =28.004 grad(E)=0.232 E(BOND)=18.944 E(ANGL)=20.372 | | E(DIHE)=6.405 E(IMPR)=9.640 E(VDW )=12.996 E(ELEC)=25.726 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=4.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9656.058 E(kin)=3170.711 temperature=226.130 | | Etotal =-12826.769 grad(E)=24.363 E(BOND)=1287.220 E(ANGL)=968.644 | | E(DIHE)=2292.863 E(IMPR)=248.662 E(VDW )=875.529 E(ELEC)=-18549.582 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=41.055 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.977 E(kin)=32.073 temperature=2.287 | | Etotal =120.178 grad(E)=0.384 E(BOND)=26.302 E(ANGL)=29.581 | | E(DIHE)=8.542 E(IMPR)=11.669 E(VDW )=26.359 E(ELEC)=80.655 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=5.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.01575 -0.01820 0.01353 ang. mom. [amu A/ps] : 17437.31771 -90249.97311 -65404.36737 kin. ener. [Kcal/mol] : 0.21430 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-10068.498 E(kin)=2794.310 temperature=199.286 | | Etotal =-12862.808 grad(E)=24.115 E(BOND)=1271.647 E(ANGL)=1040.732 | | E(DIHE)=2278.751 E(IMPR)=262.323 E(VDW )=894.698 E(ELEC)=-18657.821 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10451.917 E(kin)=2822.983 temperature=201.331 | | Etotal =-13274.900 grad(E)=22.840 E(BOND)=1196.504 E(ANGL)=908.464 | | E(DIHE)=2284.105 E(IMPR)=245.705 E(VDW )=852.880 E(ELEC)=-18809.631 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=39.465 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10312.274 E(kin)=2851.602 temperature=203.372 | | Etotal =-13163.875 grad(E)=22.978 E(BOND)=1207.057 E(ANGL)=908.692 | | E(DIHE)=2288.348 E(IMPR)=239.200 E(VDW )=853.986 E(ELEC)=-18712.755 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=43.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.700 E(kin)=30.296 temperature=2.161 | | Etotal =98.080 grad(E)=0.326 E(BOND)=27.529 E(ANGL)=27.355 | | E(DIHE)=5.514 E(IMPR)=13.237 E(VDW )=19.708 E(ELEC)=47.976 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10621.166 E(kin)=2794.232 temperature=199.280 | | Etotal =-13415.397 grad(E)=22.440 E(BOND)=1214.555 E(ANGL)=844.970 | | E(DIHE)=2292.539 E(IMPR)=215.233 E(VDW )=973.929 E(ELEC)=-19012.774 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=49.998 | | 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)=-10558.347 E(kin)=2824.279 temperature=201.423 | | Etotal =-13382.626 grad(E)=22.496 E(BOND)=1187.030 E(ANGL)=857.552 | | E(DIHE)=2287.544 E(IMPR)=222.880 E(VDW )=958.581 E(ELEC)=-18945.796 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=42.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.208 E(kin)=25.776 temperature=1.838 | | Etotal =43.294 grad(E)=0.256 E(BOND)=26.198 E(ANGL)=19.079 | | E(DIHE)=4.189 E(IMPR)=12.063 E(VDW )=46.292 E(ELEC)=70.073 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=5.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10435.310 E(kin)=2837.940 temperature=202.397 | | Etotal =-13273.251 grad(E)=22.737 E(BOND)=1197.044 E(ANGL)=883.122 | | E(DIHE)=2287.946 E(IMPR)=231.040 E(VDW )=906.284 E(ELEC)=-18829.275 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=43.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.093 E(kin)=31.269 temperature=2.230 | | Etotal =133.079 grad(E)=0.379 E(BOND)=28.677 E(ANGL)=34.785 | | E(DIHE)=4.913 E(IMPR)=15.065 E(VDW )=63.251 E(ELEC)=131.084 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10580.212 E(kin)=2837.285 temperature=202.351 | | Etotal =-13417.497 grad(E)=22.238 E(BOND)=1190.894 E(ANGL)=842.585 | | E(DIHE)=2306.420 E(IMPR)=227.050 E(VDW )=1033.192 E(ELEC)=-19065.979 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=39.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10601.899 E(kin)=2800.034 temperature=199.694 | | Etotal =-13401.933 grad(E)=22.421 E(BOND)=1192.009 E(ANGL)=866.256 | | E(DIHE)=2297.561 E(IMPR)=215.496 E(VDW )=986.169 E(ELEC)=-19007.583 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=40.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.587 E(kin)=21.244 temperature=1.515 | | Etotal =22.021 grad(E)=0.200 E(BOND)=27.557 E(ANGL)=17.563 | | E(DIHE)=7.075 E(IMPR)=10.074 E(VDW )=23.439 E(ELEC)=30.651 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=4.170 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10490.840 E(kin)=2825.305 temperature=201.496 | | Etotal =-13316.145 grad(E)=22.632 E(BOND)=1195.365 E(ANGL)=877.500 | | E(DIHE)=2291.151 E(IMPR)=225.859 E(VDW )=932.912 E(ELEC)=-18888.711 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=42.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.035 E(kin)=33.490 temperature=2.388 | | Etotal =125.092 grad(E)=0.363 E(BOND)=28.408 E(ANGL)=31.188 | | E(DIHE)=7.302 E(IMPR)=15.454 E(VDW )=65.333 E(ELEC)=137.236 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=4.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10585.788 E(kin)=2818.756 temperature=201.029 | | Etotal =-13404.543 grad(E)=22.417 E(BOND)=1195.523 E(ANGL)=891.438 | | E(DIHE)=2286.355 E(IMPR)=240.307 E(VDW )=987.295 E(ELEC)=-19049.591 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=37.779 | | 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)=-10576.787 E(kin)=2804.538 temperature=200.015 | | Etotal =-13381.325 grad(E)=22.518 E(BOND)=1194.300 E(ANGL)=881.045 | | E(DIHE)=2289.225 E(IMPR)=224.465 E(VDW )=995.673 E(ELEC)=-19014.465 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=40.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.955 E(kin)=16.377 temperature=1.168 | | Etotal =17.887 grad(E)=0.126 E(BOND)=23.591 E(ANGL)=16.777 | | E(DIHE)=9.068 E(IMPR)=7.566 E(VDW )=16.847 E(ELEC)=28.932 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10512.327 E(kin)=2820.113 temperature=201.126 | | Etotal =-13332.440 grad(E)=22.603 E(BOND)=1195.099 E(ANGL)=878.386 | | E(DIHE)=2290.670 E(IMPR)=225.510 E(VDW )=948.602 E(ELEC)=-18920.150 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=41.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.756 E(kin)=31.450 temperature=2.243 | | Etotal =112.306 grad(E)=0.324 E(BOND)=27.287 E(ANGL)=28.324 | | E(DIHE)=7.826 E(IMPR)=13.921 E(VDW )=63.331 E(ELEC)=131.528 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.00173 0.01163 0.00639 ang. mom. [amu A/ps] : -13988.09287 27466.14431 28048.28848 kin. ener. [Kcal/mol] : 0.05033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-10951.463 E(kin)=2430.659 temperature=173.351 | | Etotal =-13382.121 grad(E)=22.480 E(BOND)=1176.883 E(ANGL)=925.358 | | E(DIHE)=2286.355 E(IMPR)=247.450 E(VDW )=987.295 E(ELEC)=-19049.591 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=37.779 | | 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 612432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11290.537 E(kin)=2502.918 temperature=178.504 | | Etotal =-13793.455 grad(E)=21.038 E(BOND)=1113.379 E(ANGL)=809.668 | | E(DIHE)=2301.990 E(IMPR)=196.872 E(VDW )=956.574 E(ELEC)=-19218.950 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=39.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11146.009 E(kin)=2496.290 temperature=178.031 | | Etotal =-13642.299 grad(E)=21.478 E(BOND)=1124.383 E(ANGL)=832.422 | | E(DIHE)=2288.391 E(IMPR)=217.488 E(VDW )=933.337 E(ELEC)=-19089.775 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=43.055 | | 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)=106.593 E(kin)=22.722 temperature=1.620 | | Etotal =98.297 grad(E)=0.313 E(BOND)=33.276 E(ANGL)=28.960 | | E(DIHE)=8.393 E(IMPR)=10.058 E(VDW )=20.790 E(ELEC)=58.104 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11383.835 E(kin)=2465.853 temperature=175.861 | | Etotal =-13849.688 grad(E)=20.859 E(BOND)=1162.118 E(ANGL)=768.956 | | E(DIHE)=2286.504 E(IMPR)=216.841 E(VDW )=1050.129 E(ELEC)=-19383.144 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=39.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11341.026 E(kin)=2464.224 temperature=175.745 | | Etotal =-13805.250 grad(E)=21.051 E(BOND)=1108.476 E(ANGL)=792.797 | | E(DIHE)=2285.920 E(IMPR)=204.514 E(VDW )=1017.574 E(ELEC)=-19264.303 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=42.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.162 E(kin)=19.905 temperature=1.420 | | Etotal =28.386 grad(E)=0.217 E(BOND)=37.380 E(ANGL)=14.999 | | E(DIHE)=4.092 E(IMPR)=7.824 E(VDW )=21.927 E(ELEC)=52.250 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11243.518 E(kin)=2480.257 temperature=176.888 | | Etotal =-13723.774 grad(E)=21.264 E(BOND)=1116.429 E(ANGL)=812.610 | | E(DIHE)=2287.155 E(IMPR)=211.001 E(VDW )=975.456 E(ELEC)=-19177.039 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=42.823 | | 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)=124.149 E(kin)=26.708 temperature=1.905 | | Etotal =108.960 grad(E)=0.344 E(BOND)=36.270 E(ANGL)=30.403 | | E(DIHE)=6.717 E(IMPR)=11.102 E(VDW )=47.228 E(ELEC)=103.286 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11393.692 E(kin)=2472.304 temperature=176.321 | | Etotal =-13865.995 grad(E)=20.552 E(BOND)=1131.924 E(ANGL)=790.280 | | E(DIHE)=2280.786 E(IMPR)=216.383 E(VDW )=1001.488 E(ELEC)=-19327.730 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=34.742 | | 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)=-11391.135 E(kin)=2454.600 temperature=175.058 | | Etotal =-13845.735 grad(E)=20.948 E(BOND)=1101.585 E(ANGL)=779.987 | | E(DIHE)=2282.644 E(IMPR)=209.118 E(VDW )=1046.242 E(ELEC)=-19313.495 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=40.385 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.791 E(kin)=21.027 temperature=1.500 | | Etotal =21.824 grad(E)=0.307 E(BOND)=30.919 E(ANGL)=14.518 | | E(DIHE)=5.230 E(IMPR)=7.112 E(VDW )=22.372 E(ELEC)=35.486 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11292.724 E(kin)=2471.705 temperature=176.278 | | Etotal =-13764.428 grad(E)=21.159 E(BOND)=1111.481 E(ANGL)=801.735 | | E(DIHE)=2285.652 E(IMPR)=210.373 E(VDW )=999.051 E(ELEC)=-19222.524 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=42.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.985 E(kin)=27.734 temperature=1.978 | | Etotal =106.673 grad(E)=0.364 E(BOND)=35.280 E(ANGL)=30.381 | | E(DIHE)=6.612 E(IMPR)=9.991 E(VDW )=52.605 E(ELEC)=108.026 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11409.950 E(kin)=2428.229 temperature=173.178 | | Etotal =-13838.179 grad(E)=21.113 E(BOND)=1147.452 E(ANGL)=802.726 | | E(DIHE)=2277.496 E(IMPR)=217.120 E(VDW )=1069.518 E(ELEC)=-19393.935 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=35.889 | | 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)=-11398.131 E(kin)=2455.812 temperature=175.145 | | Etotal =-13853.943 grad(E)=20.945 E(BOND)=1102.281 E(ANGL)=800.195 | | E(DIHE)=2280.906 E(IMPR)=209.668 E(VDW )=1009.688 E(ELEC)=-19302.605 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=38.847 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.143 E(kin)=17.838 temperature=1.272 | | Etotal =21.859 grad(E)=0.236 E(BOND)=27.297 E(ANGL)=11.907 | | E(DIHE)=4.130 E(IMPR)=7.985 E(VDW )=18.919 E(ELEC)=39.919 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11319.075 E(kin)=2467.732 temperature=175.995 | | Etotal =-13786.807 grad(E)=21.105 E(BOND)=1109.181 E(ANGL)=801.350 | | E(DIHE)=2284.465 E(IMPR)=210.197 E(VDW )=1001.710 E(ELEC)=-19242.545 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=41.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.062 E(kin)=26.529 temperature=1.892 | | Etotal =100.778 grad(E)=0.349 E(BOND)=33.699 E(ANGL)=26.984 | | E(DIHE)=6.425 E(IMPR)=9.534 E(VDW )=46.757 E(ELEC)=101.750 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.00066 0.02143 -0.00957 ang. mom. [amu A/ps] :-171537.83789 47654.75096 107054.68483 kin. ener. [Kcal/mol] : 0.15498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-11727.524 E(kin)=2081.873 temperature=148.476 | | Etotal =-13809.397 grad(E)=21.253 E(BOND)=1138.117 E(ANGL)=834.439 | | E(DIHE)=2277.496 E(IMPR)=223.524 E(VDW )=1069.518 E(ELEC)=-19393.935 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=35.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12066.878 E(kin)=2095.314 temperature=149.435 | | Etotal =-14162.192 grad(E)=20.154 E(BOND)=1111.503 E(ANGL)=717.408 | | E(DIHE)=2281.229 E(IMPR)=198.909 E(VDW )=1032.019 E(ELEC)=-19540.446 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=33.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11944.976 E(kin)=2145.007 temperature=152.979 | | Etotal =-14089.983 grad(E)=20.194 E(BOND)=1059.338 E(ANGL)=740.215 | | E(DIHE)=2280.531 E(IMPR)=205.865 E(VDW )=1033.410 E(ELEC)=-19455.454 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=39.489 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.517 E(kin)=30.074 temperature=2.145 | | Etotal =90.709 grad(E)=0.433 E(BOND)=32.282 E(ANGL)=24.923 | | E(DIHE)=3.080 E(IMPR)=10.967 E(VDW )=13.582 E(ELEC)=51.016 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=3.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12168.528 E(kin)=2150.582 temperature=153.376 | | Etotal =-14319.110 grad(E)=19.331 E(BOND)=1068.808 E(ANGL)=676.627 | | E(DIHE)=2284.456 E(IMPR)=198.622 E(VDW )=1094.970 E(ELEC)=-19694.848 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=44.233 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12117.821 E(kin)=2116.192 temperature=150.924 | | Etotal =-14234.014 grad(E)=19.823 E(BOND)=1042.754 E(ANGL)=697.847 | | E(DIHE)=2286.424 E(IMPR)=201.812 E(VDW )=1082.035 E(ELEC)=-19592.242 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=38.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.850 E(kin)=20.905 temperature=1.491 | | Etotal =35.393 grad(E)=0.360 E(BOND)=29.437 E(ANGL)=17.607 | | E(DIHE)=3.784 E(IMPR)=6.057 E(VDW )=23.982 E(ELEC)=52.385 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=4.016 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12031.399 E(kin)=2130.600 temperature=151.951 | | Etotal =-14161.998 grad(E)=20.009 E(BOND)=1051.046 E(ANGL)=719.031 | | E(DIHE)=2283.478 E(IMPR)=203.838 E(VDW )=1057.723 E(ELEC)=-19523.848 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=39.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.121 E(kin)=29.636 temperature=2.114 | | Etotal =99.632 grad(E)=0.439 E(BOND)=31.986 E(ANGL)=30.238 | | E(DIHE)=4.537 E(IMPR)=9.088 E(VDW )=31.159 E(ELEC)=85.739 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=3.764 | | 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 617945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12206.348 E(kin)=2108.379 temperature=150.366 | | Etotal =-14314.727 grad(E)=19.576 E(BOND)=1062.722 E(ANGL)=691.668 | | E(DIHE)=2290.203 E(IMPR)=194.522 E(VDW )=1063.003 E(ELEC)=-19662.231 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=35.245 | | 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)=-12199.187 E(kin)=2107.277 temperature=150.288 | | Etotal =-14306.464 grad(E)=19.652 E(BOND)=1035.230 E(ANGL)=693.274 | | E(DIHE)=2286.219 E(IMPR)=195.828 E(VDW )=1085.803 E(ELEC)=-19650.484 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=40.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.977 E(kin)=20.539 temperature=1.465 | | Etotal =21.131 grad(E)=0.262 E(BOND)=27.879 E(ANGL)=14.233 | | E(DIHE)=4.326 E(IMPR)=4.497 E(VDW )=18.560 E(ELEC)=33.274 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12087.328 E(kin)=2122.826 temperature=151.397 | | Etotal =-14210.153 grad(E)=19.890 E(BOND)=1045.774 E(ANGL)=710.446 | | E(DIHE)=2284.392 E(IMPR)=201.168 E(VDW )=1067.083 E(ELEC)=-19566.060 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=39.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.294 E(kin)=29.104 temperature=2.076 | | Etotal =106.791 grad(E)=0.424 E(BOND)=31.571 E(ANGL)=28.714 | | E(DIHE)=4.651 E(IMPR)=8.721 E(VDW )=30.616 E(ELEC)=93.987 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=4.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12202.366 E(kin)=2133.307 temperature=152.144 | | Etotal =-14335.673 grad(E)=19.521 E(BOND)=1051.183 E(ANGL)=693.997 | | E(DIHE)=2281.405 E(IMPR)=190.205 E(VDW )=1132.244 E(ELEC)=-19731.378 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=42.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12213.751 E(kin)=2103.325 temperature=150.006 | | Etotal =-14317.076 grad(E)=19.625 E(BOND)=1035.457 E(ANGL)=701.264 | | E(DIHE)=2286.256 E(IMPR)=195.841 E(VDW )=1096.885 E(ELEC)=-19680.265 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=40.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.297 E(kin)=15.069 temperature=1.075 | | Etotal =17.975 grad(E)=0.167 E(BOND)=29.250 E(ANGL)=13.852 | | E(DIHE)=6.226 E(IMPR)=5.877 E(VDW )=19.944 E(ELEC)=31.767 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12118.934 E(kin)=2117.950 temperature=151.049 | | Etotal =-14236.884 grad(E)=19.824 E(BOND)=1043.195 E(ANGL)=708.150 | | E(DIHE)=2284.858 E(IMPR)=199.837 E(VDW )=1074.533 E(ELEC)=-19594.611 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=39.814 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.894 E(kin)=27.629 temperature=1.970 | | Etotal =103.816 grad(E)=0.394 E(BOND)=31.327 E(ANGL)=26.118 | | E(DIHE)=5.154 E(IMPR)=8.426 E(VDW )=31.128 E(ELEC)=96.556 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=3.942 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.00657 0.02373 -0.00151 ang. mom. [amu A/ps] :-118983.57130 -37836.12941 23558.51557 kin. ener. [Kcal/mol] : 0.17110 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-12521.523 E(kin)=1780.963 temperature=127.015 | | Etotal =-14302.485 grad(E)=19.714 E(BOND)=1051.183 E(ANGL)=722.697 | | E(DIHE)=2281.405 E(IMPR)=194.693 E(VDW )=1132.244 E(ELEC)=-19731.378 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=42.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12893.879 E(kin)=1778.208 temperature=126.819 | | Etotal =-14672.087 grad(E)=18.246 E(BOND)=976.903 E(ANGL)=621.539 | | E(DIHE)=2293.107 E(IMPR)=166.570 E(VDW )=1056.003 E(ELEC)=-19831.110 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=35.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12747.064 E(kin)=1797.863 temperature=128.221 | | Etotal =-14544.927 grad(E)=18.575 E(BOND)=977.262 E(ANGL)=642.134 | | E(DIHE)=2287.696 E(IMPR)=184.271 E(VDW )=1074.147 E(ELEC)=-19753.923 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=37.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.414 E(kin)=20.422 temperature=1.456 | | Etotal =96.340 grad(E)=0.328 E(BOND)=26.012 E(ANGL)=29.420 | | E(DIHE)=6.542 E(IMPR)=8.386 E(VDW )=21.317 E(ELEC)=52.031 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=2.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12984.210 E(kin)=1778.500 temperature=126.840 | | Etotal =-14762.710 grad(E)=17.733 E(BOND)=987.648 E(ANGL)=601.162 | | E(DIHE)=2288.235 E(IMPR)=171.976 E(VDW )=1193.095 E(ELEC)=-20052.804 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=39.798 | | 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)=-12946.585 E(kin)=1763.367 temperature=125.761 | | Etotal =-14709.952 grad(E)=18.103 E(BOND)=955.964 E(ANGL)=611.970 | | E(DIHE)=2290.498 E(IMPR)=177.981 E(VDW )=1147.040 E(ELEC)=-19941.816 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=40.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.214 E(kin)=12.438 temperature=0.887 | | Etotal =24.657 grad(E)=0.253 E(BOND)=23.517 E(ANGL)=13.539 | | E(DIHE)=2.684 E(IMPR)=6.821 E(VDW )=43.149 E(ELEC)=67.704 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12846.825 E(kin)=1780.615 temperature=126.991 | | Etotal =-14627.440 grad(E)=18.339 E(BOND)=966.613 E(ANGL)=627.052 | | E(DIHE)=2289.097 E(IMPR)=181.126 E(VDW )=1110.594 E(ELEC)=-19847.870 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=39.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.172 E(kin)=24.153 temperature=1.723 | | Etotal =108.411 grad(E)=0.376 E(BOND)=26.986 E(ANGL)=27.420 | | E(DIHE)=5.192 E(IMPR)=8.265 E(VDW )=49.864 E(ELEC)=111.676 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=3.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12981.515 E(kin)=1755.506 temperature=125.200 | | Etotal =-14737.021 grad(E)=18.064 E(BOND)=981.574 E(ANGL)=590.579 | | E(DIHE)=2288.739 E(IMPR)=172.738 E(VDW )=1151.869 E(ELEC)=-19964.646 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=38.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12994.461 E(kin)=1751.903 temperature=124.943 | | Etotal =-14746.364 grad(E)=18.029 E(BOND)=951.777 E(ANGL)=610.283 | | E(DIHE)=2288.605 E(IMPR)=179.226 E(VDW )=1159.746 E(ELEC)=-19980.976 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=38.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.491 E(kin)=14.076 temperature=1.004 | | Etotal =15.489 grad(E)=0.233 E(BOND)=19.763 E(ANGL)=11.684 | | E(DIHE)=1.801 E(IMPR)=8.536 E(VDW )=32.946 E(ELEC)=42.331 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12896.037 E(kin)=1771.044 temperature=126.308 | | Etotal =-14667.081 grad(E)=18.235 E(BOND)=961.668 E(ANGL)=621.462 | | E(DIHE)=2288.933 E(IMPR)=180.493 E(VDW )=1126.978 E(ELEC)=-19892.238 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=39.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.721 E(kin)=25.262 temperature=1.802 | | Etotal =105.158 grad(E)=0.365 E(BOND)=25.780 E(ANGL)=24.683 | | E(DIHE)=4.371 E(IMPR)=8.404 E(VDW )=50.560 E(ELEC)=113.352 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.272 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13004.187 E(kin)=1756.322 temperature=125.258 | | Etotal =-14760.509 grad(E)=18.190 E(BOND)=962.100 E(ANGL)=613.792 | | E(DIHE)=2284.596 E(IMPR)=186.010 E(VDW )=1145.264 E(ELEC)=-20003.177 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=44.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12990.262 E(kin)=1756.251 temperature=125.253 | | Etotal =-14746.513 grad(E)=18.006 E(BOND)=951.424 E(ANGL)=622.559 | | E(DIHE)=2286.277 E(IMPR)=178.352 E(VDW )=1142.794 E(ELEC)=-19974.759 | | E(HARM)=0.000 E(CDIH)=6.439 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)=7.073 E(kin)=13.226 temperature=0.943 | | Etotal =16.014 grad(E)=0.246 E(BOND)=19.106 E(ANGL)=12.660 | | E(DIHE)=3.919 E(IMPR)=6.612 E(VDW )=6.758 E(ELEC)=25.182 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12919.593 E(kin)=1767.346 temperature=126.044 | | Etotal =-14686.939 grad(E)=18.178 E(BOND)=959.107 E(ANGL)=621.736 | | E(DIHE)=2288.269 E(IMPR)=179.958 E(VDW )=1130.932 E(ELEC)=-19912.869 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=39.420 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.325 E(kin)=23.736 temperature=1.693 | | Etotal =97.677 grad(E)=0.354 E(BOND)=24.686 E(ANGL)=22.299 | | E(DIHE)=4.415 E(IMPR)=8.048 E(VDW )=44.447 E(ELEC)=105.223 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=3.072 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.00864 -0.01107 0.00741 ang. mom. [amu A/ps] : 133300.95724-150994.60303 -3002.32673 kin. ener. [Kcal/mol] : 0.07081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-13331.167 E(kin)=1406.767 temperature=100.328 | | Etotal =-14737.934 grad(E)=18.320 E(BOND)=962.100 E(ANGL)=636.368 | | E(DIHE)=2284.596 E(IMPR)=186.010 E(VDW )=1145.264 E(ELEC)=-20003.177 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=44.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13684.195 E(kin)=1406.176 temperature=100.286 | | Etotal =-15090.371 grad(E)=16.478 E(BOND)=904.605 E(ANGL)=550.855 | | E(DIHE)=2288.793 E(IMPR)=152.805 E(VDW )=1111.063 E(ELEC)=-20142.276 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=38.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13552.318 E(kin)=1444.596 temperature=103.026 | | Etotal =-14996.914 grad(E)=16.851 E(BOND)=890.573 E(ANGL)=575.966 | | E(DIHE)=2287.075 E(IMPR)=162.660 E(VDW )=1111.260 E(ELEC)=-20070.089 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=39.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.665 E(kin)=24.525 temperature=1.749 | | Etotal =93.534 grad(E)=0.354 E(BOND)=24.523 E(ANGL)=22.316 | | E(DIHE)=2.543 E(IMPR)=5.401 E(VDW )=11.572 E(ELEC)=51.317 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13760.287 E(kin)=1412.553 temperature=100.741 | | Etotal =-15172.840 grad(E)=16.252 E(BOND)=910.408 E(ANGL)=544.113 | | E(DIHE)=2289.434 E(IMPR)=158.563 E(VDW )=1222.013 E(ELEC)=-20342.233 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=40.654 | | 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)=-13726.165 E(kin)=1411.647 temperature=100.676 | | Etotal =-15137.812 grad(E)=16.382 E(BOND)=878.309 E(ANGL)=541.938 | | E(DIHE)=2291.523 E(IMPR)=154.964 E(VDW )=1179.476 E(ELEC)=-20228.330 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=38.522 | | 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)=21.347 E(kin)=11.494 temperature=0.820 | | Etotal =22.596 grad(E)=0.173 E(BOND)=18.498 E(ANGL)=10.456 | | E(DIHE)=4.239 E(IMPR)=5.453 E(VDW )=46.793 E(ELEC)=69.877 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=2.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13639.242 E(kin)=1428.122 temperature=101.851 | | Etotal =-15067.363 grad(E)=16.616 E(BOND)=884.441 E(ANGL)=558.952 | | E(DIHE)=2289.299 E(IMPR)=158.812 E(VDW )=1145.368 E(ELEC)=-20149.209 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=38.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.927 E(kin)=25.263 temperature=1.802 | | Etotal =97.942 grad(E)=0.364 E(BOND)=22.569 E(ANGL)=24.354 | | E(DIHE)=4.143 E(IMPR)=6.653 E(VDW )=48.219 E(ELEC)=100.091 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13797.332 E(kin)=1414.667 temperature=100.892 | | Etotal =-15211.998 grad(E)=16.083 E(BOND)=874.055 E(ANGL)=530.105 | | E(DIHE)=2288.445 E(IMPR)=136.840 E(VDW )=1218.854 E(ELEC)=-20306.565 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=39.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13768.510 E(kin)=1406.698 temperature=100.324 | | Etotal =-15175.209 grad(E)=16.243 E(BOND)=878.981 E(ANGL)=531.450 | | E(DIHE)=2286.309 E(IMPR)=152.100 E(VDW )=1251.571 E(ELEC)=-20320.538 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=38.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.641 E(kin)=11.952 temperature=0.852 | | Etotal =20.311 grad(E)=0.142 E(BOND)=22.311 E(ANGL)=12.704 | | E(DIHE)=2.172 E(IMPR)=8.878 E(VDW )=16.954 E(ELEC)=24.497 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=2.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13682.331 E(kin)=1420.981 temperature=101.342 | | Etotal =-15103.312 grad(E)=16.492 E(BOND)=882.621 E(ANGL)=549.785 | | E(DIHE)=2288.302 E(IMPR)=156.575 E(VDW )=1180.769 E(ELEC)=-20206.319 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=38.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.222 E(kin)=23.981 temperature=1.710 | | Etotal =95.484 grad(E)=0.355 E(BOND)=22.630 E(ANGL)=24.846 | | E(DIHE)=3.873 E(IMPR)=8.111 E(VDW )=64.439 E(ELEC)=115.766 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13786.453 E(kin)=1390.224 temperature=99.149 | | Etotal =-15176.677 grad(E)=16.500 E(BOND)=893.409 E(ANGL)=542.736 | | E(DIHE)=2273.615 E(IMPR)=161.304 E(VDW )=1158.923 E(ELEC)=-20250.866 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=39.269 | | 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)=-13789.355 E(kin)=1400.723 temperature=99.897 | | Etotal =-15190.078 grad(E)=16.161 E(BOND)=868.300 E(ANGL)=533.536 | | E(DIHE)=2279.655 E(IMPR)=153.036 E(VDW )=1181.841 E(ELEC)=-20251.590 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=38.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.736 E(kin)=11.687 temperature=0.834 | | Etotal =11.800 grad(E)=0.148 E(BOND)=22.176 E(ANGL)=14.682 | | E(DIHE)=5.236 E(IMPR)=6.787 E(VDW )=21.049 E(ELEC)=29.446 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13709.087 E(kin)=1415.916 temperature=100.981 | | Etotal =-15125.003 grad(E)=16.409 E(BOND)=879.041 E(ANGL)=545.723 | | E(DIHE)=2286.140 E(IMPR)=155.690 E(VDW )=1181.037 E(ELEC)=-20217.637 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=38.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.274 E(kin)=23.290 temperature=1.661 | | Etotal =91.018 grad(E)=0.347 E(BOND)=23.356 E(ANGL)=23.799 | | E(DIHE)=5.668 E(IMPR)=7.950 E(VDW )=56.791 E(ELEC)=103.211 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.586 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.00855 -0.00512 -0.01342 ang. mom. [amu A/ps] : -795.91722 -1542.19437 29674.85935 kin. ener. [Kcal/mol] : 0.07855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-14154.723 E(kin)=1021.955 temperature=72.884 | | Etotal =-15176.677 grad(E)=16.500 E(BOND)=893.409 E(ANGL)=542.736 | | E(DIHE)=2273.615 E(IMPR)=161.304 E(VDW )=1158.923 E(ELEC)=-20250.866 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=39.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14476.755 E(kin)=1073.038 temperature=76.527 | | Etotal =-15549.793 grad(E)=14.215 E(BOND)=815.608 E(ANGL)=454.870 | | E(DIHE)=2289.883 E(IMPR)=130.233 E(VDW )=1211.895 E(ELEC)=-20494.864 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=38.162 | | 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)=-14355.397 E(kin)=1091.298 temperature=77.830 | | Etotal =-15446.696 grad(E)=14.772 E(BOND)=807.286 E(ANGL)=484.338 | | E(DIHE)=2283.499 E(IMPR)=141.766 E(VDW )=1153.412 E(ELEC)=-20361.189 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=38.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.301 E(kin)=26.561 temperature=1.894 | | Etotal =81.934 grad(E)=0.470 E(BOND)=28.633 E(ANGL)=20.585 | | E(DIHE)=5.799 E(IMPR)=6.760 E(VDW )=24.841 E(ELEC)=77.680 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=4.289 | | 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 629354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14547.668 E(kin)=1056.838 temperature=75.372 | | Etotal =-15604.506 grad(E)=13.948 E(BOND)=825.745 E(ANGL)=446.046 | | E(DIHE)=2285.172 E(IMPR)=137.755 E(VDW )=1290.897 E(ELEC)=-20632.295 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=37.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14516.244 E(kin)=1059.712 temperature=75.577 | | Etotal =-15575.957 grad(E)=14.270 E(BOND)=800.779 E(ANGL)=454.454 | | E(DIHE)=2288.510 E(IMPR)=133.821 E(VDW )=1280.598 E(ELEC)=-20575.389 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=36.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.904 E(kin)=11.652 temperature=0.831 | | Etotal =24.503 grad(E)=0.267 E(BOND)=23.806 E(ANGL)=16.575 | | E(DIHE)=3.737 E(IMPR)=5.533 E(VDW )=24.138 E(ELEC)=47.103 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14435.821 E(kin)=1075.505 temperature=76.703 | | Etotal =-15511.326 grad(E)=14.521 E(BOND)=804.032 E(ANGL)=469.396 | | E(DIHE)=2286.004 E(IMPR)=137.794 E(VDW )=1217.005 E(ELEC)=-20468.289 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=37.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.070 E(kin)=25.885 temperature=1.846 | | Etotal =88.509 grad(E)=0.457 E(BOND)=26.531 E(ANGL)=23.927 | | E(DIHE)=5.484 E(IMPR)=7.344 E(VDW )=68.147 E(ELEC)=124.887 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14543.042 E(kin)=1049.182 temperature=74.826 | | Etotal =-15592.224 grad(E)=14.245 E(BOND)=808.172 E(ANGL)=475.722 | | E(DIHE)=2281.504 E(IMPR)=137.755 E(VDW )=1211.296 E(ELEC)=-20550.790 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=38.735 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14540.457 E(kin)=1051.234 temperature=74.972 | | Etotal =-15591.691 grad(E)=14.220 E(BOND)=795.959 E(ANGL)=461.803 | | E(DIHE)=2284.730 E(IMPR)=134.853 E(VDW )=1259.643 E(ELEC)=-20572.113 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=37.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.954 E(kin)=9.042 temperature=0.645 | | Etotal =9.778 grad(E)=0.191 E(BOND)=19.465 E(ANGL)=9.984 | | E(DIHE)=2.991 E(IMPR)=4.257 E(VDW )=32.982 E(ELEC)=33.281 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=1.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14470.700 E(kin)=1067.415 temperature=76.126 | | Etotal =-15538.115 grad(E)=14.420 E(BOND)=801.341 E(ANGL)=466.865 | | E(DIHE)=2285.580 E(IMPR)=136.813 E(VDW )=1231.218 E(ELEC)=-20502.897 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=37.489 | | 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 150 steps ----------------------- | E(kin)+E(total)=100.404 E(kin)=24.594 temperature=1.754 | | Etotal =81.791 grad(E)=0.415 E(BOND)=24.699 E(ANGL)=20.681 | | E(DIHE)=4.836 E(IMPR)=6.627 E(VDW )=62.150 E(ELEC)=114.728 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=3.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14514.510 E(kin)=1045.266 temperature=74.547 | | Etotal =-15559.776 grad(E)=14.426 E(BOND)=805.616 E(ANGL)=477.881 | | E(DIHE)=2282.077 E(IMPR)=142.129 E(VDW )=1203.731 E(ELEC)=-20513.702 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=37.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14530.918 E(kin)=1048.304 temperature=74.763 | | Etotal =-15579.222 grad(E)=14.234 E(BOND)=789.825 E(ANGL)=475.926 | | E(DIHE)=2280.104 E(IMPR)=136.387 E(VDW )=1198.318 E(ELEC)=-20501.616 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=36.522 | | 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)=8.444 E(kin)=6.413 temperature=0.457 | | Etotal =11.033 grad(E)=0.136 E(BOND)=22.137 E(ANGL)=7.249 | | E(DIHE)=2.827 E(IMPR)=3.824 E(VDW )=16.760 E(ELEC)=30.487 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=2.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14485.754 E(kin)=1062.637 temperature=75.786 | | Etotal =-15548.391 grad(E)=14.374 E(BOND)=798.462 E(ANGL)=469.130 | | E(DIHE)=2284.211 E(IMPR)=136.707 E(VDW )=1222.993 E(ELEC)=-20502.577 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=37.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.876 E(kin)=23.074 temperature=1.646 | | Etotal =73.243 grad(E)=0.374 E(BOND)=24.595 E(ANGL)=18.690 | | E(DIHE)=5.016 E(IMPR)=6.052 E(VDW )=56.304 E(ELEC)=100.521 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=3.401 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : -0.00176 -0.00714 -0.00166 ang. mom. [amu A/ps] : -39388.88681 -58297.43443 -82691.14533 kin. ener. [Kcal/mol] : 0.01597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-14880.105 E(kin)=679.671 temperature=48.473 | | Etotal =-15559.776 grad(E)=14.426 E(BOND)=805.616 E(ANGL)=477.881 | | E(DIHE)=2282.077 E(IMPR)=142.129 E(VDW )=1203.731 E(ELEC)=-20513.702 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=37.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15239.982 E(kin)=714.588 temperature=50.963 | | Etotal =-15954.570 grad(E)=11.658 E(BOND)=720.462 E(ANGL)=389.180 | | E(DIHE)=2272.370 E(IMPR)=116.979 E(VDW )=1234.169 E(ELEC)=-20725.829 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=34.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15106.386 E(kin)=745.106 temperature=53.140 | | Etotal =-15851.493 grad(E)=12.232 E(BOND)=716.708 E(ANGL)=408.204 | | E(DIHE)=2275.332 E(IMPR)=122.608 E(VDW )=1170.396 E(ELEC)=-20584.293 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=34.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.390 E(kin)=27.117 temperature=1.934 | | Etotal =96.844 grad(E)=0.584 E(BOND)=19.759 E(ANGL)=21.331 | | E(DIHE)=2.619 E(IMPR)=6.641 E(VDW )=33.918 E(ELEC)=75.091 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15290.929 E(kin)=707.785 temperature=50.478 | | Etotal =-15998.714 grad(E)=11.259 E(BOND)=728.470 E(ANGL)=365.877 | | E(DIHE)=2277.179 E(IMPR)=117.002 E(VDW )=1336.363 E(ELEC)=-20862.879 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=33.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15271.594 E(kin)=706.953 temperature=50.419 | | Etotal =-15978.547 grad(E)=11.616 E(BOND)=706.392 E(ANGL)=380.455 | | E(DIHE)=2277.918 E(IMPR)=116.107 E(VDW )=1303.422 E(ELEC)=-20802.945 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=35.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.835 E(kin)=11.117 temperature=0.793 | | Etotal =16.883 grad(E)=0.313 E(BOND)=15.310 E(ANGL)=8.379 | | E(DIHE)=2.018 E(IMPR)=2.679 E(VDW )=32.875 E(ELEC)=46.860 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=0.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15188.990 E(kin)=726.030 temperature=51.779 | | Etotal =-15915.020 grad(E)=11.924 E(BOND)=711.550 E(ANGL)=394.329 | | E(DIHE)=2276.625 E(IMPR)=119.358 E(VDW )=1236.909 E(ELEC)=-20693.619 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=34.760 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.086 E(kin)=28.167 temperature=2.009 | | Etotal =94.168 grad(E)=0.561 E(BOND)=18.412 E(ANGL)=21.333 | | E(DIHE)=2.672 E(IMPR)=6.017 E(VDW )=74.429 E(ELEC)=125.974 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.435 | | 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 631804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15282.340 E(kin)=712.810 temperature=50.836 | | Etotal =-15995.150 grad(E)=11.308 E(BOND)=712.459 E(ANGL)=373.456 | | E(DIHE)=2275.424 E(IMPR)=110.476 E(VDW )=1303.242 E(ELEC)=-20809.227 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=33.819 | | 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)=-15290.956 E(kin)=700.227 temperature=49.939 | | Etotal =-15991.183 grad(E)=11.544 E(BOND)=706.218 E(ANGL)=380.321 | | E(DIHE)=2274.837 E(IMPR)=116.416 E(VDW )=1327.366 E(ELEC)=-20835.612 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=34.790 | | 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)=4.197 E(kin)=8.716 temperature=0.622 | | Etotal =10.283 grad(E)=0.241 E(BOND)=14.185 E(ANGL)=7.157 | | E(DIHE)=1.765 E(IMPR)=3.481 E(VDW )=8.625 E(ELEC)=16.924 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=2.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15222.979 E(kin)=717.429 temperature=51.166 | | Etotal =-15940.407 grad(E)=11.798 E(BOND)=709.773 E(ANGL)=389.660 | | E(DIHE)=2276.029 E(IMPR)=118.377 E(VDW )=1267.061 E(ELEC)=-20740.950 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=34.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.303 E(kin)=26.499 temperature=1.890 | | Etotal =85.065 grad(E)=0.511 E(BOND)=17.303 E(ANGL)=19.081 | | E(DIHE)=2.551 E(IMPR)=5.486 E(VDW )=74.406 E(ELEC)=123.108 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15269.364 E(kin)=696.616 temperature=49.682 | | Etotal =-15965.981 grad(E)=11.894 E(BOND)=714.326 E(ANGL)=388.008 | | E(DIHE)=2272.016 E(IMPR)=116.046 E(VDW )=1260.246 E(ELEC)=-20758.297 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=37.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15274.140 E(kin)=699.587 temperature=49.893 | | Etotal =-15973.727 grad(E)=11.614 E(BOND)=701.568 E(ANGL)=380.087 | | E(DIHE)=2276.925 E(IMPR)=118.965 E(VDW )=1259.754 E(ELEC)=-20751.305 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=34.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.791 E(kin)=5.715 temperature=0.408 | | Etotal =6.209 grad(E)=0.142 E(BOND)=12.876 E(ANGL)=5.363 | | E(DIHE)=2.904 E(IMPR)=3.480 E(VDW )=15.479 E(ELEC)=20.443 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15235.769 E(kin)=712.968 temperature=50.848 | | Etotal =-15948.737 grad(E)=11.752 E(BOND)=707.722 E(ANGL)=387.267 | | E(DIHE)=2276.253 E(IMPR)=118.524 E(VDW )=1265.235 E(ELEC)=-20743.539 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=34.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.708 E(kin)=24.382 temperature=1.739 | | Etotal =75.132 grad(E)=0.455 E(BOND)=16.692 E(ANGL)=17.247 | | E(DIHE)=2.672 E(IMPR)=5.066 E(VDW )=64.977 E(ELEC)=107.197 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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 4704 SELRPN: 849 atoms have been selected out of 4704 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 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 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 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 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 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 velocity [A/ps] : 0.00633 -0.00386 0.00768 ang. mom. [amu A/ps] : -55775.20051 -28068.20412 -11987.06974 kin. ener. [Kcal/mol] : 0.03204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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)=-15610.862 E(kin)=355.118 temperature=25.326 | | Etotal =-15965.981 grad(E)=11.894 E(BOND)=714.326 E(ANGL)=388.008 | | E(DIHE)=2272.016 E(IMPR)=116.046 E(VDW )=1260.246 E(ELEC)=-20758.297 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=37.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15993.170 E(kin)=368.530 temperature=26.283 | | Etotal =-16361.701 grad(E)=8.105 E(BOND)=629.729 E(ANGL)=302.888 | | E(DIHE)=2268.479 E(IMPR)=93.305 E(VDW )=1327.384 E(ELEC)=-21020.901 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=32.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15857.981 E(kin)=396.884 temperature=28.305 | | Etotal =-16254.864 grad(E)=8.960 E(BOND)=629.910 E(ANGL)=318.620 | | E(DIHE)=2268.716 E(IMPR)=102.024 E(VDW )=1266.602 E(ELEC)=-20880.541 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=34.567 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.294 E(kin)=27.257 temperature=1.944 | | Etotal =91.842 grad(E)=0.734 E(BOND)=17.950 E(ANGL)=19.409 | | E(DIHE)=1.339 E(IMPR)=4.224 E(VDW )=26.826 E(ELEC)=81.851 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16036.534 E(kin)=353.160 temperature=25.187 | | Etotal =-16389.694 grad(E)=7.786 E(BOND)=635.635 E(ANGL)=301.133 | | E(DIHE)=2266.571 E(IMPR)=98.941 E(VDW )=1392.941 E(ELEC)=-21123.898 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=34.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16018.824 E(kin)=355.370 temperature=25.344 | | Etotal =-16374.193 grad(E)=8.111 E(BOND)=619.169 E(ANGL)=302.789 | | E(DIHE)=2267.304 E(IMPR)=98.246 E(VDW )=1370.383 E(ELEC)=-21070.663 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=34.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.519 E(kin)=7.291 temperature=0.520 | | Etotal =12.505 grad(E)=0.281 E(BOND)=12.773 E(ANGL)=5.946 | | E(DIHE)=0.869 E(IMPR)=2.151 E(VDW )=15.773 E(ELEC)=30.690 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=1.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15938.402 E(kin)=376.127 temperature=26.825 | | Etotal =-16314.529 grad(E)=8.536 E(BOND)=624.540 E(ANGL)=310.705 | | E(DIHE)=2268.010 E(IMPR)=100.135 E(VDW )=1318.493 E(ELEC)=-20975.602 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=34.551 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.305 E(kin)=28.791 temperature=2.053 | | Etotal =88.631 grad(E)=0.699 E(BOND)=16.478 E(ANGL)=16.392 | | E(DIHE)=1.331 E(IMPR)=3.848 E(VDW )=56.363 E(ELEC)=113.390 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=1.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16034.394 E(kin)=356.608 temperature=25.433 | | Etotal =-16391.002 grad(E)=7.936 E(BOND)=619.573 E(ANGL)=304.880 | | E(DIHE)=2263.423 E(IMPR)=98.779 E(VDW )=1323.198 E(ELEC)=-21037.534 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=32.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16036.670 E(kin)=350.507 temperature=24.998 | | Etotal =-16387.177 grad(E)=8.011 E(BOND)=616.128 E(ANGL)=304.772 | | E(DIHE)=2265.989 E(IMPR)=97.700 E(VDW )=1361.813 E(ELEC)=-21072.606 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=34.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.230 E(kin)=5.239 temperature=0.374 | | Etotal =5.474 grad(E)=0.196 E(BOND)=11.311 E(ANGL)=4.811 | | E(DIHE)=1.518 E(IMPR)=2.333 E(VDW )=26.314 E(ELEC)=28.910 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=0.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15971.158 E(kin)=367.587 temperature=26.216 | | Etotal =-16338.745 grad(E)=8.361 E(BOND)=621.736 E(ANGL)=308.727 | | E(DIHE)=2267.336 E(IMPR)=99.323 E(VDW )=1332.933 E(ELEC)=-21007.937 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=34.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.196 E(kin)=26.601 temperature=1.897 | | Etotal =80.124 grad(E)=0.632 E(BOND)=15.472 E(ANGL)=13.952 | | E(DIHE)=1.690 E(IMPR)=3.606 E(VDW )=52.590 E(ELEC)=104.600 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=1.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16009.556 E(kin)=341.228 temperature=24.336 | | Etotal =-16350.784 grad(E)=8.439 E(BOND)=621.698 E(ANGL)=317.453 | | E(DIHE)=2270.473 E(IMPR)=100.447 E(VDW )=1284.683 E(ELEC)=-20984.958 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=35.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16027.723 E(kin)=347.389 temperature=24.775 | | Etotal =-16375.113 grad(E)=8.054 E(BOND)=612.683 E(ANGL)=308.542 | | E(DIHE)=2268.994 E(IMPR)=98.284 E(VDW )=1298.092 E(ELEC)=-21000.933 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=34.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.649 E(kin)=4.076 temperature=0.291 | | Etotal =11.116 grad(E)=0.141 E(BOND)=12.121 E(ANGL)=5.096 | | E(DIHE)=1.530 E(IMPR)=1.886 E(VDW )=11.954 E(ELEC)=18.948 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=0.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15985.300 E(kin)=362.537 temperature=25.856 | | Etotal =-16347.837 grad(E)=8.284 E(BOND)=619.473 E(ANGL)=308.681 | | E(DIHE)=2267.751 E(IMPR)=99.063 E(VDW )=1324.223 E(ELEC)=-21006.186 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=34.574 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.601 E(kin)=24.726 temperature=1.763 | | Etotal =71.371 grad(E)=0.568 E(BOND)=15.219 E(ANGL)=12.349 | | E(DIHE)=1.801 E(IMPR)=3.293 E(VDW )=48.349 E(ELEC)=91.131 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.92009 -18.66597 -6.90985 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= 14112 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16350.784 grad(E)=8.439 E(BOND)=621.698 E(ANGL)=317.453 | | E(DIHE)=2270.473 E(IMPR)=100.447 E(VDW )=1284.683 E(ELEC)=-20984.958 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=35.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16359.061 grad(E)=8.116 E(BOND)=618.042 E(ANGL)=314.107 | | E(DIHE)=2270.457 E(IMPR)=99.377 E(VDW )=1284.545 E(ELEC)=-20984.965 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=35.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16418.884 grad(E)=5.548 E(BOND)=590.149 E(ANGL)=290.152 | | E(DIHE)=2270.365 E(IMPR)=93.055 E(VDW )=1283.392 E(ELEC)=-20985.032 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=35.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16460.048 grad(E)=5.145 E(BOND)=562.904 E(ANGL)=274.950 | | E(DIHE)=2270.404 E(IMPR)=96.448 E(VDW )=1281.767 E(ELEC)=-20985.141 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=35.299 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16472.966 grad(E)=7.542 E(BOND)=544.000 E(ANGL)=273.134 | | E(DIHE)=2270.467 E(IMPR)=105.775 E(VDW )=1279.828 E(ELEC)=-20984.279 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=34.972 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16484.193 grad(E)=3.971 E(BOND)=549.264 E(ANGL)=272.801 | | E(DIHE)=2270.416 E(IMPR)=89.094 E(VDW )=1280.559 E(ELEC)=-20984.628 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=35.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16506.297 grad(E)=2.556 E(BOND)=538.212 E(ANGL)=267.173 | | E(DIHE)=2270.077 E(IMPR)=85.288 E(VDW )=1279.284 E(ELEC)=-20984.340 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=34.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16515.228 grad(E)=3.048 E(BOND)=532.989 E(ANGL)=263.596 | | E(DIHE)=2269.759 E(IMPR)=86.763 E(VDW )=1277.968 E(ELEC)=-20984.024 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=34.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16519.623 grad(E)=5.150 E(BOND)=530.657 E(ANGL)=260.604 | | E(DIHE)=2269.366 E(IMPR)=92.421 E(VDW )=1276.084 E(ELEC)=-20986.192 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=34.318 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16525.617 grad(E)=2.616 E(BOND)=530.501 E(ANGL)=261.143 | | E(DIHE)=2269.494 E(IMPR)=84.090 E(VDW )=1276.854 E(ELEC)=-20985.251 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=34.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16535.820 grad(E)=2.047 E(BOND)=527.957 E(ANGL)=258.964 | | E(DIHE)=2269.166 E(IMPR)=82.496 E(VDW )=1275.672 E(ELEC)=-20987.524 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=34.295 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16537.096 grad(E)=2.778 E(BOND)=527.545 E(ANGL)=258.364 | | E(DIHE)=2269.027 E(IMPR)=84.098 E(VDW )=1275.120 E(ELEC)=-20988.661 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=34.213 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16549.372 grad(E)=2.668 E(BOND)=525.712 E(ANGL)=255.785 | | E(DIHE)=2268.531 E(IMPR)=83.335 E(VDW )=1273.331 E(ELEC)=-20993.354 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16549.432 grad(E)=2.861 E(BOND)=525.770 E(ANGL)=255.710 | | E(DIHE)=2268.499 E(IMPR)=83.801 E(VDW )=1273.212 E(ELEC)=-20993.704 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=33.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16560.942 grad(E)=2.368 E(BOND)=525.200 E(ANGL)=254.106 | | E(DIHE)=2268.643 E(IMPR)=82.311 E(VDW )=1271.542 E(ELEC)=-20999.907 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=33.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16560.994 grad(E)=2.212 E(BOND)=525.075 E(ANGL)=254.096 | | E(DIHE)=2268.630 E(IMPR)=81.925 E(VDW )=1271.631 E(ELEC)=-20999.519 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=33.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16571.396 grad(E)=1.656 E(BOND)=524.058 E(ANGL)=252.011 | | E(DIHE)=2268.579 E(IMPR)=80.796 E(VDW )=1270.616 E(ELEC)=-21004.588 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=33.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16574.957 grad(E)=2.467 E(BOND)=525.395 E(ANGL)=251.223 | | E(DIHE)=2268.649 E(IMPR)=82.565 E(VDW )=1269.800 E(ELEC)=-21009.729 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=33.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16589.549 grad(E)=2.472 E(BOND)=527.340 E(ANGL)=249.964 | | E(DIHE)=2268.192 E(IMPR)=82.641 E(VDW )=1267.932 E(ELEC)=-21022.902 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=33.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16589.578 grad(E)=2.585 E(BOND)=527.579 E(ANGL)=250.039 | | E(DIHE)=2268.177 E(IMPR)=82.982 E(VDW )=1267.869 E(ELEC)=-21023.518 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=33.743 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16595.534 grad(E)=4.320 E(BOND)=531.902 E(ANGL)=249.857 | | E(DIHE)=2268.182 E(IMPR)=88.698 E(VDW )=1266.544 E(ELEC)=-21038.230 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=33.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16598.756 grad(E)=2.538 E(BOND)=529.148 E(ANGL)=249.330 | | E(DIHE)=2268.162 E(IMPR)=83.064 E(VDW )=1266.892 E(ELEC)=-21032.768 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=33.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16607.812 grad(E)=1.712 E(BOND)=532.114 E(ANGL)=247.918 | | E(DIHE)=2268.208 E(IMPR)=81.558 E(VDW )=1266.243 E(ELEC)=-21041.413 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=33.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16607.818 grad(E)=1.752 E(BOND)=532.249 E(ANGL)=247.912 | | E(DIHE)=2268.211 E(IMPR)=81.635 E(VDW )=1266.234 E(ELEC)=-21041.622 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=33.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16612.802 grad(E)=1.610 E(BOND)=532.395 E(ANGL)=246.452 | | E(DIHE)=2267.997 E(IMPR)=81.332 E(VDW )=1266.172 E(ELEC)=-21044.810 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=33.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16612.924 grad(E)=1.876 E(BOND)=532.599 E(ANGL)=246.295 | | E(DIHE)=2267.964 E(IMPR)=81.753 E(VDW )=1266.176 E(ELEC)=-21045.390 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=33.939 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16618.108 grad(E)=1.845 E(BOND)=532.474 E(ANGL)=245.277 | | E(DIHE)=2267.713 E(IMPR)=81.023 E(VDW )=1266.187 E(ELEC)=-21048.520 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=33.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16618.109 grad(E)=1.873 E(BOND)=532.489 E(ANGL)=245.271 | | E(DIHE)=2267.709 E(IMPR)=81.062 E(VDW )=1266.188 E(ELEC)=-21048.568 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=33.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16624.300 grad(E)=1.735 E(BOND)=531.384 E(ANGL)=244.661 | | E(DIHE)=2267.487 E(IMPR)=80.571 E(VDW )=1266.310 E(ELEC)=-21052.368 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=33.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16624.550 grad(E)=2.112 E(BOND)=531.394 E(ANGL)=244.689 | | E(DIHE)=2267.442 E(IMPR)=81.205 E(VDW )=1266.378 E(ELEC)=-21053.299 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=33.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16630.338 grad(E)=1.914 E(BOND)=530.641 E(ANGL)=244.871 | | E(DIHE)=2267.385 E(IMPR)=81.233 E(VDW )=1266.935 E(ELEC)=-21058.913 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=33.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16630.398 grad(E)=1.727 E(BOND)=530.582 E(ANGL)=244.777 | | E(DIHE)=2267.388 E(IMPR)=80.866 E(VDW )=1266.866 E(ELEC)=-21058.397 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=33.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16635.433 grad(E)=1.111 E(BOND)=529.407 E(ANGL)=244.186 | | E(DIHE)=2267.608 E(IMPR)=80.161 E(VDW )=1267.397 E(ELEC)=-21061.680 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=33.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16635.887 grad(E)=1.394 E(BOND)=529.399 E(ANGL)=244.181 | | E(DIHE)=2267.720 E(IMPR)=80.678 E(VDW )=1267.658 E(ELEC)=-21063.005 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=33.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16640.246 grad(E)=1.186 E(BOND)=528.169 E(ANGL)=243.366 | | E(DIHE)=2267.481 E(IMPR)=80.433 E(VDW )=1268.176 E(ELEC)=-21065.445 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=34.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16640.464 grad(E)=1.466 E(BOND)=528.124 E(ANGL)=243.330 | | E(DIHE)=2267.423 E(IMPR)=80.832 E(VDW )=1268.346 E(ELEC)=-21066.124 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=34.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16643.705 grad(E)=2.420 E(BOND)=527.475 E(ANGL)=242.421 | | E(DIHE)=2267.253 E(IMPR)=82.616 E(VDW )=1269.253 E(ELEC)=-21070.401 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=34.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16644.007 grad(E)=1.844 E(BOND)=527.468 E(ANGL)=242.524 | | E(DIHE)=2267.287 E(IMPR)=81.467 E(VDW )=1269.025 E(ELEC)=-21069.436 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=34.049 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16649.067 grad(E)=1.193 E(BOND)=527.566 E(ANGL)=241.760 | | E(DIHE)=2267.113 E(IMPR)=80.719 E(VDW )=1269.900 E(ELEC)=-21073.804 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=34.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16650.204 grad(E)=1.564 E(BOND)=528.446 E(ANGL)=241.765 | | E(DIHE)=2267.001 E(IMPR)=81.281 E(VDW )=1270.664 E(ELEC)=-21077.067 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=34.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16653.447 grad(E)=2.259 E(BOND)=529.514 E(ANGL)=241.486 | | E(DIHE)=2266.942 E(IMPR)=82.874 E(VDW )=1272.327 E(ELEC)=-21084.307 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=34.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16653.706 grad(E)=1.744 E(BOND)=529.144 E(ANGL)=241.455 | | E(DIHE)=2266.950 E(IMPR)=81.846 E(VDW )=1271.948 E(ELEC)=-21082.760 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=34.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16658.131 grad(E)=1.112 E(BOND)=530.151 E(ANGL)=241.324 | | E(DIHE)=2267.041 E(IMPR)=80.935 E(VDW )=1273.442 E(ELEC)=-21088.730 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=34.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16658.462 grad(E)=1.375 E(BOND)=530.905 E(ANGL)=241.499 | | E(DIHE)=2267.082 E(IMPR)=81.182 E(VDW )=1274.021 E(ELEC)=-21090.862 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=34.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16661.774 grad(E)=1.396 E(BOND)=531.038 E(ANGL)=241.093 | | E(DIHE)=2266.885 E(IMPR)=81.059 E(VDW )=1275.419 E(ELEC)=-21094.889 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=33.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16661.823 grad(E)=1.576 E(BOND)=531.144 E(ANGL)=241.087 | | E(DIHE)=2266.861 E(IMPR)=81.297 E(VDW )=1275.622 E(ELEC)=-21095.443 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=33.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16665.527 grad(E)=1.129 E(BOND)=531.488 E(ANGL)=240.840 | | E(DIHE)=2266.607 E(IMPR)=80.407 E(VDW )=1277.376 E(ELEC)=-21099.745 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=33.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16665.566 grad(E)=1.244 E(BOND)=531.632 E(ANGL)=240.881 | | E(DIHE)=2266.580 E(IMPR)=80.495 E(VDW )=1277.586 E(ELEC)=-21100.232 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=33.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16668.597 grad(E)=0.983 E(BOND)=531.728 E(ANGL)=240.286 | | E(DIHE)=2266.531 E(IMPR)=80.085 E(VDW )=1278.974 E(ELEC)=-21103.643 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=33.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16668.897 grad(E)=1.300 E(BOND)=532.038 E(ANGL)=240.188 | | E(DIHE)=2266.527 E(IMPR)=80.428 E(VDW )=1279.599 E(ELEC)=-21105.103 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=33.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16670.862 grad(E)=1.890 E(BOND)=532.621 E(ANGL)=239.619 | | E(DIHE)=2266.479 E(IMPR)=81.475 E(VDW )=1281.727 E(ELEC)=-21110.190 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=33.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16671.260 grad(E)=1.286 E(BOND)=532.276 E(ANGL)=239.645 | | E(DIHE)=2266.489 E(IMPR)=80.549 E(VDW )=1281.087 E(ELEC)=-21108.712 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=33.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16674.174 grad(E)=0.964 E(BOND)=531.990 E(ANGL)=239.126 | | E(DIHE)=2266.520 E(IMPR)=80.322 E(VDW )=1282.461 E(ELEC)=-21111.933 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=33.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16674.386 grad(E)=1.222 E(BOND)=532.090 E(ANGL)=239.083 | | E(DIHE)=2266.544 E(IMPR)=80.671 E(VDW )=1282.967 E(ELEC)=-21113.062 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=33.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16677.250 grad(E)=1.312 E(BOND)=530.986 E(ANGL)=238.544 | | E(DIHE)=2266.461 E(IMPR)=80.766 E(VDW )=1284.680 E(ELEC)=-21115.911 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=33.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16677.251 grad(E)=1.331 E(BOND)=530.981 E(ANGL)=238.543 | | E(DIHE)=2266.460 E(IMPR)=80.789 E(VDW )=1284.707 E(ELEC)=-21115.953 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=33.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16678.742 grad(E)=1.768 E(BOND)=530.118 E(ANGL)=238.068 | | E(DIHE)=2266.420 E(IMPR)=81.621 E(VDW )=1286.533 E(ELEC)=-21118.686 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=33.545 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16679.187 grad(E)=1.114 E(BOND)=530.235 E(ANGL)=238.122 | | E(DIHE)=2266.427 E(IMPR)=80.715 E(VDW )=1285.923 E(ELEC)=-21117.803 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=33.559 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16681.073 grad(E)=0.762 E(BOND)=529.696 E(ANGL)=237.827 | | E(DIHE)=2266.466 E(IMPR)=80.383 E(VDW )=1286.836 E(ELEC)=-21119.471 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=33.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16681.409 grad(E)=1.026 E(BOND)=529.598 E(ANGL)=237.781 | | E(DIHE)=2266.504 E(IMPR)=80.606 E(VDW )=1287.438 E(ELEC)=-21120.532 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=33.513 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16683.095 grad(E)=1.185 E(BOND)=529.841 E(ANGL)=237.814 | | E(DIHE)=2266.508 E(IMPR)=80.440 E(VDW )=1288.914 E(ELEC)=-21123.780 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=33.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16683.113 grad(E)=1.068 E(BOND)=529.783 E(ANGL)=237.790 | | E(DIHE)=2266.507 E(IMPR)=80.337 E(VDW )=1288.771 E(ELEC)=-21123.472 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=33.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16685.237 grad(E)=0.797 E(BOND)=530.331 E(ANGL)=237.836 | | E(DIHE)=2266.370 E(IMPR)=79.854 E(VDW )=1290.293 E(ELEC)=-21127.029 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=33.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16685.373 grad(E)=0.998 E(BOND)=530.657 E(ANGL)=237.947 | | E(DIHE)=2266.335 E(IMPR)=79.980 E(VDW )=1290.805 E(ELEC)=-21128.188 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=33.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16687.688 grad(E)=0.945 E(BOND)=531.183 E(ANGL)=237.802 | | E(DIHE)=2266.184 E(IMPR)=79.532 E(VDW )=1292.651 E(ELEC)=-21132.039 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=33.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16687.760 grad(E)=1.124 E(BOND)=531.401 E(ANGL)=237.847 | | E(DIHE)=2266.160 E(IMPR)=79.644 E(VDW )=1293.052 E(ELEC)=-21132.849 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=33.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16688.784 grad(E)=1.744 E(BOND)=532.299 E(ANGL)=237.592 | | E(DIHE)=2265.984 E(IMPR)=80.451 E(VDW )=1295.379 E(ELEC)=-21137.392 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=33.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16689.279 grad(E)=1.032 E(BOND)=531.835 E(ANGL)=237.594 | | E(DIHE)=2266.044 E(IMPR)=79.547 E(VDW )=1294.516 E(ELEC)=-21135.743 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=33.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16690.966 grad(E)=0.720 E(BOND)=532.131 E(ANGL)=237.438 | | E(DIHE)=2265.963 E(IMPR)=79.289 E(VDW )=1295.751 E(ELEC)=-21138.403 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=33.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16691.152 grad(E)=0.938 E(BOND)=532.435 E(ANGL)=237.462 | | E(DIHE)=2265.937 E(IMPR)=79.464 E(VDW )=1296.335 E(ELEC)=-21139.627 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=33.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16692.702 grad(E)=1.074 E(BOND)=533.004 E(ANGL)=237.383 | | E(DIHE)=2265.929 E(IMPR)=79.580 E(VDW )=1297.933 E(ELEC)=-21143.288 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=33.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16692.702 grad(E)=1.077 E(BOND)=533.006 E(ANGL)=237.383 | | E(DIHE)=2265.929 E(IMPR)=79.583 E(VDW )=1297.937 E(ELEC)=-21143.297 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=33.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16694.144 grad(E)=1.010 E(BOND)=533.460 E(ANGL)=237.223 | | E(DIHE)=2265.865 E(IMPR)=79.919 E(VDW )=1299.633 E(ELEC)=-21146.951 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=33.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16694.151 grad(E)=0.942 E(BOND)=533.412 E(ANGL)=237.221 | | E(DIHE)=2265.868 E(IMPR)=79.832 E(VDW )=1299.520 E(ELEC)=-21146.712 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=33.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16695.679 grad(E)=0.663 E(BOND)=533.150 E(ANGL)=237.045 | | E(DIHE)=2265.806 E(IMPR)=79.731 E(VDW )=1300.814 E(ELEC)=-21148.934 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=33.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16695.936 grad(E)=0.901 E(BOND)=533.178 E(ANGL)=237.053 | | E(DIHE)=2265.776 E(IMPR)=80.008 E(VDW )=1301.627 E(ELEC)=-21150.292 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=33.194 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16697.177 grad(E)=1.162 E(BOND)=532.537 E(ANGL)=236.825 | | E(DIHE)=2265.928 E(IMPR)=79.910 E(VDW )=1303.734 E(ELEC)=-21152.858 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=33.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16697.253 grad(E)=0.920 E(BOND)=532.601 E(ANGL)=236.831 | | E(DIHE)=2265.897 E(IMPR)=79.722 E(VDW )=1303.318 E(ELEC)=-21152.361 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=33.238 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16698.922 grad(E)=0.626 E(BOND)=532.067 E(ANGL)=236.633 | | E(DIHE)=2265.750 E(IMPR)=79.327 E(VDW )=1305.089 E(ELEC)=-21154.532 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=33.292 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16699.049 grad(E)=0.785 E(BOND)=532.022 E(ANGL)=236.656 | | E(DIHE)=2265.702 E(IMPR)=79.391 E(VDW )=1305.748 E(ELEC)=-21155.317 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16700.531 grad(E)=0.797 E(BOND)=531.931 E(ANGL)=236.430 | | E(DIHE)=2265.713 E(IMPR)=79.289 E(VDW )=1307.697 E(ELEC)=-21158.329 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=33.365 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16700.558 grad(E)=0.914 E(BOND)=531.980 E(ANGL)=236.434 | | E(DIHE)=2265.716 E(IMPR)=79.363 E(VDW )=1308.008 E(ELEC)=-21158.801 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=33.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16700.920 grad(E)=1.551 E(BOND)=532.221 E(ANGL)=236.421 | | E(DIHE)=2265.717 E(IMPR)=80.168 E(VDW )=1310.376 E(ELEC)=-21162.609 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=33.436 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16701.416 grad(E)=0.787 E(BOND)=532.021 E(ANGL)=236.363 | | E(DIHE)=2265.714 E(IMPR)=79.345 E(VDW )=1309.342 E(ELEC)=-21160.965 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=33.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-16702.382 grad(E)=0.566 E(BOND)=531.861 E(ANGL)=236.294 | | E(DIHE)=2265.651 E(IMPR)=79.297 E(VDW )=1310.336 E(ELEC)=-21162.607 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=33.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-16702.748 grad(E)=0.813 E(BOND)=531.896 E(ANGL)=236.349 | | E(DIHE)=2265.592 E(IMPR)=79.564 E(VDW )=1311.450 E(ELEC)=-21164.412 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=33.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16703.666 grad(E)=1.161 E(BOND)=532.102 E(ANGL)=236.378 | | E(DIHE)=2265.401 E(IMPR)=79.841 E(VDW )=1313.549 E(ELEC)=-21167.714 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=33.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16703.764 grad(E)=0.864 E(BOND)=531.997 E(ANGL)=236.332 | | E(DIHE)=2265.443 E(IMPR)=79.566 E(VDW )=1313.044 E(ELEC)=-21166.931 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=33.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16704.913 grad(E)=0.688 E(BOND)=532.383 E(ANGL)=236.185 | | E(DIHE)=2265.277 E(IMPR)=79.568 E(VDW )=1314.681 E(ELEC)=-21169.715 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=33.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16704.933 grad(E)=0.781 E(BOND)=532.476 E(ANGL)=236.185 | | E(DIHE)=2265.254 E(IMPR)=79.656 E(VDW )=1314.931 E(ELEC)=-21170.134 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=33.385 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16706.121 grad(E)=0.604 E(BOND)=533.181 E(ANGL)=236.273 | | E(DIHE)=2265.232 E(IMPR)=79.471 E(VDW )=1316.523 E(ELEC)=-21173.462 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=33.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16706.198 grad(E)=0.759 E(BOND)=533.498 E(ANGL)=236.354 | | E(DIHE)=2265.230 E(IMPR)=79.566 E(VDW )=1317.054 E(ELEC)=-21174.553 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=33.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16707.097 grad(E)=1.041 E(BOND)=534.338 E(ANGL)=236.520 | | E(DIHE)=2265.392 E(IMPR)=79.672 E(VDW )=1319.312 E(ELEC)=-21179.021 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=33.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-16707.157 grad(E)=0.819 E(BOND)=534.122 E(ANGL)=236.456 | | E(DIHE)=2265.359 E(IMPR)=79.500 E(VDW )=1318.856 E(ELEC)=-21178.129 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16708.209 grad(E)=0.631 E(BOND)=534.512 E(ANGL)=236.515 | | E(DIHE)=2265.323 E(IMPR)=79.377 E(VDW )=1320.798 E(ELEC)=-21181.443 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16708.219 grad(E)=0.693 E(BOND)=534.583 E(ANGL)=236.537 | | E(DIHE)=2265.320 E(IMPR)=79.417 E(VDW )=1321.010 E(ELEC)=-21181.801 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=33.311 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16709.152 grad(E)=0.674 E(BOND)=534.322 E(ANGL)=236.272 | | E(DIHE)=2265.251 E(IMPR)=79.400 E(VDW )=1322.654 E(ELEC)=-21183.709 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=33.268 | | 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= 0.0001 ----------------------- | Etotal =-16709.203 grad(E)=0.849 E(BOND)=534.295 E(ANGL)=236.231 | | E(DIHE)=2265.233 E(IMPR)=79.521 E(VDW )=1323.146 E(ELEC)=-21184.272 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=33.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16710.163 grad(E)=0.773 E(BOND)=533.880 E(ANGL)=235.975 | | E(DIHE)=2265.239 E(IMPR)=79.350 E(VDW )=1325.367 E(ELEC)=-21186.574 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=33.218 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16710.164 grad(E)=0.754 E(BOND)=533.885 E(ANGL)=235.977 | | E(DIHE)=2265.239 E(IMPR)=79.340 E(VDW )=1325.313 E(ELEC)=-21186.518 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=33.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16711.122 grad(E)=0.624 E(BOND)=533.561 E(ANGL)=235.893 | | E(DIHE)=2265.353 E(IMPR)=79.165 E(VDW )=1327.087 E(ELEC)=-21188.813 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16711.194 grad(E)=0.803 E(BOND)=533.508 E(ANGL)=235.906 | | E(DIHE)=2265.397 E(IMPR)=79.253 E(VDW )=1327.729 E(ELEC)=-21189.634 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=33.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16711.939 grad(E)=0.959 E(BOND)=533.545 E(ANGL)=236.117 | | E(DIHE)=2265.521 E(IMPR)=79.259 E(VDW )=1330.162 E(ELEC)=-21193.279 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=33.268 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16712.001 grad(E)=0.731 E(BOND)=533.496 E(ANGL)=236.041 | | E(DIHE)=2265.493 E(IMPR)=79.114 E(VDW )=1329.632 E(ELEC)=-21192.492 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=33.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16712.887 grad(E)=0.488 E(BOND)=533.512 E(ANGL)=236.128 | | E(DIHE)=2265.423 E(IMPR)=78.892 E(VDW )=1331.205 E(ELEC)=-21194.809 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=33.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16712.993 grad(E)=0.632 E(BOND)=533.604 E(ANGL)=236.222 | | E(DIHE)=2265.394 E(IMPR)=78.954 E(VDW )=1331.978 E(ELEC)=-21195.932 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16713.926 grad(E)=0.504 E(BOND)=533.421 E(ANGL)=235.901 | | E(DIHE)=2265.395 E(IMPR)=78.715 E(VDW )=1333.766 E(ELEC)=-21197.946 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=33.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16713.992 grad(E)=0.643 E(BOND)=533.441 E(ANGL)=235.843 | | E(DIHE)=2265.398 E(IMPR)=78.739 E(VDW )=1334.395 E(ELEC)=-21198.645 | | E(HARM)=0.000 E(CDIH)=3.523 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16714.546 grad(E)=1.105 E(BOND)=533.381 E(ANGL)=235.218 | | E(DIHE)=2265.564 E(IMPR)=78.890 E(VDW )=1336.912 E(ELEC)=-21201.466 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16714.684 grad(E)=0.738 E(BOND)=533.344 E(ANGL)=235.373 | | E(DIHE)=2265.511 E(IMPR)=78.638 E(VDW )=1336.130 E(ELEC)=-21200.598 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=33.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16715.538 grad(E)=0.541 E(BOND)=533.488 E(ANGL)=234.881 | | E(DIHE)=2265.591 E(IMPR)=78.506 E(VDW )=1337.974 E(ELEC)=-21202.989 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=33.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16715.587 grad(E)=0.669 E(BOND)=533.591 E(ANGL)=234.769 | | E(DIHE)=2265.617 E(IMPR)=78.570 E(VDW )=1338.545 E(ELEC)=-21203.723 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=33.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16716.251 grad(E)=0.833 E(BOND)=534.109 E(ANGL)=234.643 | | E(DIHE)=2265.579 E(IMPR)=78.675 E(VDW )=1340.570 E(ELEC)=-21206.899 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=33.460 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16716.259 grad(E)=0.750 E(BOND)=534.046 E(ANGL)=234.647 | | E(DIHE)=2265.582 E(IMPR)=78.616 E(VDW )=1340.374 E(ELEC)=-21206.593 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=33.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.127 grad(E)=0.499 E(BOND)=534.595 E(ANGL)=234.681 | | E(DIHE)=2265.453 E(IMPR)=78.417 E(VDW )=1342.167 E(ELEC)=-21209.503 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=33.478 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16717.209 grad(E)=0.635 E(BOND)=534.907 E(ANGL)=234.752 | | E(DIHE)=2265.402 E(IMPR)=78.458 E(VDW )=1342.920 E(ELEC)=-21210.712 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=33.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.952 grad(E)=0.721 E(BOND)=534.971 E(ANGL)=234.450 | | E(DIHE)=2265.325 E(IMPR)=78.541 E(VDW )=1344.639 E(ELEC)=-21213.003 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=33.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16717.959 grad(E)=0.793 E(BOND)=534.992 E(ANGL)=234.427 | | E(DIHE)=2265.317 E(IMPR)=78.594 E(VDW )=1344.821 E(ELEC)=-21213.242 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=33.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16718.764 grad(E)=0.540 E(BOND)=534.986 E(ANGL)=234.134 | | E(DIHE)=2265.352 E(IMPR)=78.372 E(VDW )=1346.673 E(ELEC)=-21215.491 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=33.546 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16718.768 grad(E)=0.580 E(BOND)=535.001 E(ANGL)=234.120 | | E(DIHE)=2265.356 E(IMPR)=78.387 E(VDW )=1346.822 E(ELEC)=-21215.670 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=33.548 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.433 grad(E)=0.429 E(BOND)=534.980 E(ANGL)=233.990 | | E(DIHE)=2265.353 E(IMPR)=78.341 E(VDW )=1347.825 E(ELEC)=-21217.097 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=33.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.703 grad(E)=0.636 E(BOND)=535.122 E(ANGL)=233.935 | | E(DIHE)=2265.354 E(IMPR)=78.496 E(VDW )=1349.007 E(ELEC)=-21218.754 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=33.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16720.378 grad(E)=0.909 E(BOND)=535.492 E(ANGL)=234.305 | | E(DIHE)=2265.272 E(IMPR)=78.856 E(VDW )=1351.036 E(ELEC)=-21222.376 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=33.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-16720.435 grad(E)=0.698 E(BOND)=535.372 E(ANGL)=234.198 | | E(DIHE)=2265.288 E(IMPR)=78.650 E(VDW )=1350.591 E(ELEC)=-21221.591 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=33.478 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16721.269 grad(E)=0.551 E(BOND)=535.424 E(ANGL)=234.558 | | E(DIHE)=2265.326 E(IMPR)=78.468 E(VDW )=1352.142 E(ELEC)=-21224.202 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=33.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16721.286 grad(E)=0.630 E(BOND)=535.463 E(ANGL)=234.637 | | E(DIHE)=2265.333 E(IMPR)=78.501 E(VDW )=1352.397 E(ELEC)=-21224.625 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=33.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16721.988 grad(E)=0.668 E(BOND)=534.965 E(ANGL)=234.541 | | E(DIHE)=2265.304 E(IMPR)=78.570 E(VDW )=1353.941 E(ELEC)=-21226.312 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=33.442 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16721.988 grad(E)=0.678 E(BOND)=534.959 E(ANGL)=234.541 | | E(DIHE)=2265.304 E(IMPR)=78.577 E(VDW )=1353.965 E(ELEC)=-21226.338 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=33.442 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16722.456 grad(E)=0.829 E(BOND)=534.329 E(ANGL)=234.346 | | E(DIHE)=2265.275 E(IMPR)=78.796 E(VDW )=1355.570 E(ELEC)=-21227.769 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=33.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16722.515 grad(E)=0.598 E(BOND)=534.456 E(ANGL)=234.376 | | E(DIHE)=2265.281 E(IMPR)=78.621 E(VDW )=1355.166 E(ELEC)=-21227.412 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=33.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16723.098 grad(E)=0.415 E(BOND)=534.137 E(ANGL)=234.227 | | E(DIHE)=2265.330 E(IMPR)=78.497 E(VDW )=1356.124 E(ELEC)=-21228.407 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=33.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16723.225 grad(E)=0.570 E(BOND)=533.984 E(ANGL)=234.168 | | E(DIHE)=2265.369 E(IMPR)=78.560 E(VDW )=1356.834 E(ELEC)=-21229.134 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=33.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16723.852 grad(E)=0.693 E(BOND)=534.145 E(ANGL)=234.148 | | E(DIHE)=2265.288 E(IMPR)=78.730 E(VDW )=1358.298 E(ELEC)=-21231.493 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=33.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16723.852 grad(E)=0.675 E(BOND)=534.137 E(ANGL)=234.146 | | E(DIHE)=2265.290 E(IMPR)=78.716 E(VDW )=1358.261 E(ELEC)=-21231.434 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=33.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16724.438 grad(E)=0.584 E(BOND)=534.636 E(ANGL)=234.332 | | E(DIHE)=2265.099 E(IMPR)=78.784 E(VDW )=1359.617 E(ELEC)=-21233.969 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=33.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16724.441 grad(E)=0.547 E(BOND)=534.598 E(ANGL)=234.315 | | E(DIHE)=2265.111 E(IMPR)=78.756 E(VDW )=1359.534 E(ELEC)=-21233.815 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=33.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16725.015 grad(E)=0.397 E(BOND)=534.804 E(ANGL)=234.179 | | E(DIHE)=2265.092 E(IMPR)=78.732 E(VDW )=1360.361 E(ELEC)=-21235.217 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=33.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-16725.206 grad(E)=0.574 E(BOND)=535.130 E(ANGL)=234.118 | | E(DIHE)=2265.077 E(IMPR)=78.873 E(VDW )=1361.195 E(ELEC)=-21236.611 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=33.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16725.657 grad(E)=0.901 E(BOND)=535.611 E(ANGL)=233.916 | | E(DIHE)=2265.128 E(IMPR)=79.067 E(VDW )=1362.895 E(ELEC)=-21239.178 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=33.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-16725.748 grad(E)=0.618 E(BOND)=535.431 E(ANGL)=233.947 | | E(DIHE)=2265.112 E(IMPR)=78.865 E(VDW )=1362.397 E(ELEC)=-21238.434 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=33.435 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16726.322 grad(E)=0.543 E(BOND)=535.748 E(ANGL)=233.854 | | E(DIHE)=2265.185 E(IMPR)=78.762 E(VDW )=1363.617 E(ELEC)=-21240.349 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=33.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16726.324 grad(E)=0.575 E(BOND)=535.775 E(ANGL)=233.853 | | E(DIHE)=2265.190 E(IMPR)=78.775 E(VDW )=1363.691 E(ELEC)=-21240.465 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=33.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16726.854 grad(E)=0.537 E(BOND)=536.102 E(ANGL)=233.941 | | E(DIHE)=2265.118 E(IMPR)=78.779 E(VDW )=1364.800 E(ELEC)=-21242.437 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=33.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16726.857 grad(E)=0.578 E(BOND)=536.137 E(ANGL)=233.954 | | E(DIHE)=2265.113 E(IMPR)=78.803 E(VDW )=1364.889 E(ELEC)=-21242.594 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=33.394 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.318 grad(E)=0.659 E(BOND)=536.409 E(ANGL)=234.115 | | E(DIHE)=2265.015 E(IMPR)=78.916 E(VDW )=1366.053 E(ELEC)=-21244.683 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=33.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16727.327 grad(E)=0.575 E(BOND)=536.365 E(ANGL)=234.088 | | E(DIHE)=2265.026 E(IMPR)=78.860 E(VDW )=1365.912 E(ELEC)=-21244.432 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=33.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.892 grad(E)=0.443 E(BOND)=536.396 E(ANGL)=233.967 | | E(DIHE)=2265.048 E(IMPR)=78.802 E(VDW )=1366.914 E(ELEC)=-21245.894 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=33.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16727.921 grad(E)=0.544 E(BOND)=536.440 E(ANGL)=233.955 | | E(DIHE)=2265.055 E(IMPR)=78.853 E(VDW )=1367.199 E(ELEC)=-21246.306 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=33.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16728.384 grad(E)=0.642 E(BOND)=536.233 E(ANGL)=233.362 | | E(DIHE)=2265.060 E(IMPR)=79.041 E(VDW )=1368.319 E(ELEC)=-21247.299 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=33.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16728.391 grad(E)=0.570 E(BOND)=536.244 E(ANGL)=233.418 | | E(DIHE)=2265.059 E(IMPR)=78.985 E(VDW )=1368.196 E(ELEC)=-21247.191 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=33.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16728.963 grad(E)=0.387 E(BOND)=536.012 E(ANGL)=232.860 | | E(DIHE)=2265.120 E(IMPR)=78.912 E(VDW )=1369.123 E(ELEC)=-21247.897 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=33.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16728.992 grad(E)=0.471 E(BOND)=535.986 E(ANGL)=232.729 | | E(DIHE)=2265.138 E(IMPR)=78.953 E(VDW )=1369.383 E(ELEC)=-21248.092 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=33.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16729.561 grad(E)=0.358 E(BOND)=535.933 E(ANGL)=232.741 | | E(DIHE)=2265.114 E(IMPR)=78.772 E(VDW )=1370.109 E(ELEC)=-21249.171 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=33.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-16729.673 grad(E)=0.507 E(BOND)=535.996 E(ANGL)=232.816 | | E(DIHE)=2265.100 E(IMPR)=78.742 E(VDW )=1370.612 E(ELEC)=-21249.907 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=33.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-16729.846 grad(E)=1.087 E(BOND)=536.307 E(ANGL)=233.023 | | E(DIHE)=2265.046 E(IMPR)=79.023 E(VDW )=1371.670 E(ELEC)=-21251.915 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=33.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0002 ----------------------- | Etotal =-16730.064 grad(E)=0.585 E(BOND)=536.125 E(ANGL)=232.904 | | E(DIHE)=2265.068 E(IMPR)=78.700 E(VDW )=1371.214 E(ELEC)=-21251.059 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=33.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16730.562 grad(E)=0.389 E(BOND)=536.262 E(ANGL)=232.896 | | E(DIHE)=2265.069 E(IMPR)=78.520 E(VDW )=1371.747 E(ELEC)=-21252.056 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=33.631 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16730.604 grad(E)=0.490 E(BOND)=536.357 E(ANGL)=232.921 | | E(DIHE)=2265.070 E(IMPR)=78.524 E(VDW )=1371.956 E(ELEC)=-21252.438 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=33.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.006 grad(E)=0.526 E(BOND)=536.287 E(ANGL)=232.665 | | E(DIHE)=2265.097 E(IMPR)=78.530 E(VDW )=1372.448 E(ELEC)=-21253.080 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=33.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.008 grad(E)=0.565 E(BOND)=536.287 E(ANGL)=232.649 | | E(DIHE)=2265.100 E(IMPR)=78.550 E(VDW )=1372.487 E(ELEC)=-21253.129 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=33.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.465 grad(E)=0.420 E(BOND)=536.234 E(ANGL)=232.356 | | E(DIHE)=2265.137 E(IMPR)=78.569 E(VDW )=1373.067 E(ELEC)=-21253.911 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=33.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.473 grad(E)=0.475 E(BOND)=536.242 E(ANGL)=232.322 | | E(DIHE)=2265.142 E(IMPR)=78.604 E(VDW )=1373.156 E(ELEC)=-21254.029 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=33.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.866 grad(E)=0.445 E(BOND)=536.403 E(ANGL)=232.265 | | E(DIHE)=2265.134 E(IMPR)=78.678 E(VDW )=1373.663 E(ELEC)=-21255.069 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16731.883 grad(E)=0.542 E(BOND)=536.461 E(ANGL)=232.262 | | E(DIHE)=2265.133 E(IMPR)=78.745 E(VDW )=1373.790 E(ELEC)=-21255.326 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=33.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16732.284 grad(E)=0.460 E(BOND)=536.881 E(ANGL)=232.357 | | E(DIHE)=2265.083 E(IMPR)=78.778 E(VDW )=1374.422 E(ELEC)=-21256.799 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16732.284 grad(E)=0.451 E(BOND)=536.871 E(ANGL)=232.354 | | E(DIHE)=2265.084 E(IMPR)=78.773 E(VDW )=1374.410 E(ELEC)=-21256.771 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16732.677 grad(E)=0.329 E(BOND)=537.006 E(ANGL)=232.355 | | E(DIHE)=2265.099 E(IMPR)=78.669 E(VDW )=1374.827 E(ELEC)=-21257.619 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=33.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16732.761 grad(E)=0.461 E(BOND)=537.166 E(ANGL)=232.391 | | E(DIHE)=2265.115 E(IMPR)=78.684 E(VDW )=1375.134 E(ELEC)=-21258.234 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=33.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-16733.235 grad(E)=0.491 E(BOND)=537.034 E(ANGL)=232.165 | | E(DIHE)=2265.264 E(IMPR)=78.442 E(VDW )=1375.855 E(ELEC)=-21259.052 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=33.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16733.235 grad(E)=0.488 E(BOND)=537.034 E(ANGL)=232.166 | | E(DIHE)=2265.263 E(IMPR)=78.442 E(VDW )=1375.850 E(ELEC)=-21259.047 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=33.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16733.608 grad(E)=0.635 E(BOND)=536.814 E(ANGL)=231.877 | | E(DIHE)=2265.232 E(IMPR)=78.640 E(VDW )=1376.513 E(ELEC)=-21259.805 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=33.813 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16733.626 grad(E)=0.516 E(BOND)=536.836 E(ANGL)=231.917 | | E(DIHE)=2265.237 E(IMPR)=78.552 E(VDW )=1376.394 E(ELEC)=-21259.672 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=33.809 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16734.052 grad(E)=0.446 E(BOND)=536.764 E(ANGL)=231.856 | | E(DIHE)=2265.197 E(IMPR)=78.529 E(VDW )=1376.902 E(ELEC)=-21260.421 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=33.813 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16734.055 grad(E)=0.487 E(BOND)=536.767 E(ANGL)=231.856 | | E(DIHE)=2265.193 E(IMPR)=78.547 E(VDW )=1376.954 E(ELEC)=-21260.496 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=33.813 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16734.374 grad(E)=0.604 E(BOND)=536.757 E(ANGL)=231.947 | | E(DIHE)=2265.235 E(IMPR)=78.540 E(VDW )=1377.417 E(ELEC)=-21261.373 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=33.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16734.383 grad(E)=0.518 E(BOND)=536.750 E(ANGL)=231.929 | | E(DIHE)=2265.229 E(IMPR)=78.506 E(VDW )=1377.354 E(ELEC)=-21261.255 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=33.807 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16734.809 grad(E)=0.339 E(BOND)=536.657 E(ANGL)=232.028 | | E(DIHE)=2265.262 E(IMPR)=78.439 E(VDW )=1377.729 E(ELEC)=-21261.997 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=33.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16734.851 grad(E)=0.430 E(BOND)=536.659 E(ANGL)=232.098 | | E(DIHE)=2265.278 E(IMPR)=78.473 E(VDW )=1377.893 E(ELEC)=-21262.314 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=33.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.202 grad(E)=0.475 E(BOND)=536.277 E(ANGL)=232.063 | | E(DIHE)=2265.363 E(IMPR)=78.478 E(VDW )=1378.177 E(ELEC)=-21262.581 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16735.205 grad(E)=0.522 E(BOND)=536.245 E(ANGL)=232.064 | | E(DIHE)=2265.372 E(IMPR)=78.498 E(VDW )=1378.207 E(ELEC)=-21262.609 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=33.754 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.547 grad(E)=0.432 E(BOND)=535.917 E(ANGL)=232.014 | | E(DIHE)=2265.448 E(IMPR)=78.437 E(VDW )=1378.453 E(ELEC)=-21262.783 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=33.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16735.548 grad(E)=0.419 E(BOND)=535.924 E(ANGL)=232.014 | | E(DIHE)=2265.446 E(IMPR)=78.432 E(VDW )=1378.445 E(ELEC)=-21262.777 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=33.706 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.873 grad(E)=0.299 E(BOND)=535.931 E(ANGL)=232.099 | | E(DIHE)=2265.348 E(IMPR)=78.427 E(VDW )=1378.508 E(ELEC)=-21263.116 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=33.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.969 grad(E)=0.420 E(BOND)=535.998 E(ANGL)=232.214 | | E(DIHE)=2265.261 E(IMPR)=78.513 E(VDW )=1378.569 E(ELEC)=-21263.424 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=33.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16736.324 grad(E)=0.540 E(BOND)=536.483 E(ANGL)=232.420 | | E(DIHE)=2265.305 E(IMPR)=78.529 E(VDW )=1378.606 E(ELEC)=-21264.521 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=33.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16736.333 grad(E)=0.463 E(BOND)=536.402 E(ANGL)=232.383 | | E(DIHE)=2265.298 E(IMPR)=78.496 E(VDW )=1378.600 E(ELEC)=-21264.371 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=33.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16736.587 grad(E)=0.589 E(BOND)=536.771 E(ANGL)=232.352 | | E(DIHE)=2265.315 E(IMPR)=78.721 E(VDW )=1378.614 E(ELEC)=-21265.168 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=33.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16736.612 grad(E)=0.441 E(BOND)=536.669 E(ANGL)=232.349 | | E(DIHE)=2265.310 E(IMPR)=78.612 E(VDW )=1378.609 E(ELEC)=-21264.983 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=33.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16736.925 grad(E)=0.360 E(BOND)=536.734 E(ANGL)=232.222 | | E(DIHE)=2265.293 E(IMPR)=78.716 E(VDW )=1378.613 E(ELEC)=-21265.262 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=33.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16736.942 grad(E)=0.446 E(BOND)=536.773 E(ANGL)=232.197 | | E(DIHE)=2265.288 E(IMPR)=78.786 E(VDW )=1378.615 E(ELEC)=-21265.344 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=33.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.181 grad(E)=0.564 E(BOND)=536.795 E(ANGL)=232.091 | | E(DIHE)=2265.292 E(IMPR)=78.893 E(VDW )=1378.625 E(ELEC)=-21265.536 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=33.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-16737.201 grad(E)=0.433 E(BOND)=536.778 E(ANGL)=232.106 | | E(DIHE)=2265.291 E(IMPR)=78.821 E(VDW )=1378.622 E(ELEC)=-21265.495 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=33.377 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.533 grad(E)=0.302 E(BOND)=536.789 E(ANGL)=232.102 | | E(DIHE)=2265.284 E(IMPR)=78.726 E(VDW )=1378.630 E(ELEC)=-21265.705 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=33.338 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16737.588 grad(E)=0.402 E(BOND)=536.843 E(ANGL)=232.128 | | E(DIHE)=2265.281 E(IMPR)=78.730 E(VDW )=1378.639 E(ELEC)=-21265.830 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=33.315 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16737.880 grad(E)=0.555 E(BOND)=536.974 E(ANGL)=232.262 | | E(DIHE)=2265.354 E(IMPR)=78.575 E(VDW )=1378.679 E(ELEC)=-21266.359 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=33.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16737.886 grad(E)=0.481 E(BOND)=536.948 E(ANGL)=232.238 | | E(DIHE)=2265.344 E(IMPR)=78.568 E(VDW )=1378.673 E(ELEC)=-21266.291 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=33.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.208 grad(E)=0.346 E(BOND)=536.987 E(ANGL)=232.252 | | E(DIHE)=2265.399 E(IMPR)=78.405 E(VDW )=1378.746 E(ELEC)=-21266.652 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=33.269 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16738.210 grad(E)=0.371 E(BOND)=536.997 E(ANGL)=232.258 | | E(DIHE)=2265.404 E(IMPR)=78.404 E(VDW )=1378.753 E(ELEC)=-21266.683 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=33.267 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.491 grad(E)=0.291 E(BOND)=536.735 E(ANGL)=232.154 | | E(DIHE)=2265.398 E(IMPR)=78.389 E(VDW )=1378.777 E(ELEC)=-21266.562 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=33.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.552 grad(E)=0.422 E(BOND)=536.589 E(ANGL)=232.108 | | E(DIHE)=2265.395 E(IMPR)=78.441 E(VDW )=1378.797 E(ELEC)=-21266.472 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=33.240 | | E(COUP)=0.000 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. = 0.022, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.248 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.258 E(NOE)= 3.327 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.084 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.254 E(NOE)= 3.237 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.629 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.209 E(NOE)= 2.185 ========== spectrum 1 restraint 98 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.753 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.273 E(NOE)= 3.727 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.248 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.258 E(NOE)= 3.327 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.008 ========== 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)= 1.689 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 83 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.784 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.174 E(NOE)= 1.521 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.084 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.254 E(NOE)= 3.237 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.629 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.209 E(NOE)= 2.185 ========== spectrum 1 restraint 98 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.753 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.273 E(NOE)= 3.727 ========== spectrum 1 restraint 105 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.179 E(NOE)= 1.610 ========== spectrum 1 restraint 232 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD2 R= 4.562 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 237 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.727 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.528 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.178 E(NOE)= 1.581 ========== spectrum 1 restraint 559 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.903 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.398 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.168 E(NOE)= 1.409 ========== spectrum 1 restraint 687 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.653 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.143 E(NOE)= 1.020 ========== spectrum 1 restraint 727 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.040 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.360 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 986 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.769 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.129 E(NOE)= 0.838 ========== spectrum 1 restraint 1316 ========== set-i-atoms 88 ARG HA set-j-atoms 88 ARG HD1 88 ARG HD2 R= 3.911 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.101 E(NOE)= 0.506 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 19 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 19 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 19.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.224079E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.618 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.618048 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.257 1.329 -0.072 1.287 250.000 ( 17 CA | 17 C ) 1.471 1.525 -0.054 0.739 250.000 ( 96 CA | 96 CB ) 1.592 1.540 0.052 0.689 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185257E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HN | 6 N | 6 CA ) 124.686 119.237 5.449 0.452 50.000 ( 5 C | 6 N | 6 HN ) 112.492 119.249 -6.757 0.695 50.000 ( 14 HN | 14 N | 14 CA ) 113.834 119.237 -5.403 0.445 50.000 ( 13 C | 14 N | 14 HN ) 124.634 119.249 5.385 0.442 50.000 ( 20 CE | 20 NZ | 20 HZ2 ) 115.235 109.469 5.766 0.506 50.000 ( 42 N | 42 CA | 42 C ) 106.048 111.140 -5.092 1.974 250.000 ( 56 N | 56 CA | 56 C ) 105.948 111.140 -5.192 2.053 250.000 ( 56 CD | 56 CE | 56 HE1 ) 116.518 108.724 7.794 0.925 50.000 ( 60 CA | 60 CB | 60 HB2 ) 102.664 109.283 -6.620 0.667 50.000 ( 63 N | 63 CA | 63 C ) 105.577 111.140 -5.562 2.356 250.000 ( 64 C | 65 N | 65 HN ) 113.884 119.249 -5.365 0.438 50.000 ( 68 HN | 68 N | 68 CA ) 124.806 119.237 5.570 0.472 50.000 ( 72 HN | 72 N | 72 CA ) 124.646 119.237 5.409 0.446 50.000 ( 75 HN | 75 N | 75 CA ) 112.301 119.237 -6.936 0.733 50.000 ( 75 CA | 75 CB | 75 HB1 ) 100.337 109.283 -8.947 1.219 50.000 ( 77 C | 78 N | 78 HN ) 114.160 119.249 -5.089 0.395 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.653 120.002 -5.348 0.436 50.000 ( 89 N | 89 CA | 89 C ) 103.983 111.140 -7.157 3.900 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.496 120.002 -5.506 0.462 50.000 ( 92 CA | 92 CB | 92 CG ) 118.881 113.794 5.088 1.971 250.000 ( 101 N | 101 CA | 101 C ) 106.027 111.140 -5.112 1.990 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.133 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13260 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 173.571 180.000 6.429 1.259 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.244 180.000 -5.756 1.009 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.675 180.000 -7.325 1.635 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 166.927 180.000 13.073 5.206 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.640 180.000 11.360 3.931 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.124 180.000 -6.876 1.440 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.173 180.000 -6.827 1.420 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.829 180.000 -5.171 0.815 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.725 180.000 -5.275 0.848 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.856 180.000 -8.144 2.020 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.481 180.000 6.519 1.295 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.262 180.000 -9.738 2.889 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.274 180.000 -5.726 0.999 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 173.573 180.000 6.427 1.258 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -170.035 180.000 -9.965 3.025 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.032 180.000 5.968 1.085 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -171.762 180.000 -8.238 2.067 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 171.820 180.000 8.180 2.038 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 170.496 180.000 9.504 2.751 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.942 180.000 -6.058 1.118 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -173.636 180.000 -6.364 1.234 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.512 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.51210 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4704 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4704 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 177529 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3670.668 grad(E)=2.718 E(BOND)=55.478 E(ANGL)=191.928 | | E(DIHE)=453.079 E(IMPR)=78.441 E(VDW )=-457.758 E(ELEC)=-4028.426 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=33.240 | | E(COUP)=0.000 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 4704 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_6.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= 4704 current= 0 HEAP: maximum use= 2434151 current use= 822672 X-PLOR: total CPU time= 880.5200 s X-PLOR: entry time at 09:06:25 28-Dec-04 X-PLOR: exit time at 09:21:07 28-Dec-04