XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:11 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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_8.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7227.25 COOR>REMARK E-NOE_restraints: 33.8806 COOR>REMARK E-CDIH_restraints: 6.04555 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.26228E-02 COOR>REMARK RMS-CDIH_restraints: 0.830126 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 6 16 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 08:58:14 created by user: COOR>ATOM 1 HA MET 1 1.391 0.216 -2.054 1.00 0.00 COOR>ATOM 2 CB MET 1 3.155 1.081 -1.191 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.100000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.738000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.112000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.050000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.923000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.822000 X-PLOR>evaluate ($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= 1767(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 3094(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2415(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 3310(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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= 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= 1887(MAXA= 36000) NBOND= 1841(MAXB= 36000) NTHETA= 3134(MAXT= 36000) NGRP= 174(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2535(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2091(MAXA= 36000) NBOND= 1977(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2739(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3418(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2280(MAXA= 36000) NBOND= 2103(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2928(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2280(MAXA= 36000) NBOND= 2103(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2928(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3045(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3520(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3207(MAXA= 36000) NBOND= 2721(MAXB= 36000) NTHETA= 3574(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3252(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3252(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2985(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2985(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3135(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3783(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3822(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4029(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3567(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4215(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3735(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 790(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4383(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1006(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3939(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4587(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4011(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 882(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4659(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4029(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4029(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4716(MAXA= 36000) NBOND= 3727(MAXB= 36000) NTHETA= 4077(MAXT= 36000) NGRP= 1117(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4374(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5022(MAXA= 36000) NBOND= 3931(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4374(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5022(MAXA= 36000) NBOND= 3931(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4452(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5100(MAXA= 36000) NBOND= 3983(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 1245(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5373(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1336(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5373(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1336(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5373(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1336(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(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 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 3 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 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 4731 SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN: 2 atoms have been selected out of 4731 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 4731 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4731 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 4731 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4731 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4731 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4731 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3054 atoms have been selected out of 4731 SELRPN: 3054 atoms have been selected out of 4731 SELRPN: 3054 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4731 SELRPN: 1677 atoms have been selected out of 4731 SELRPN: 1677 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9162 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12451 exclusions, 4287 interactions(1-4) and 8164 GB exclusions NBONDS: found 459168 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8087.460 grad(E)=18.718 E(BOND)=326.460 E(ANGL)=330.447 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=874.970 E(ELEC)=-10440.153 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8173.696 grad(E)=17.757 E(BOND)=332.002 E(ANGL)=338.636 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=867.307 E(ELEC)=-10532.456 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8269.802 grad(E)=17.555 E(BOND)=400.806 E(ANGL)=438.629 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=847.921 E(ELEC)=-10777.974 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8404.106 grad(E)=16.934 E(BOND)=500.341 E(ANGL)=377.358 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=832.314 E(ELEC)=-10934.935 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8464.595 grad(E)=17.125 E(BOND)=693.247 E(ANGL)=338.245 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=814.694 E(ELEC)=-11131.596 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8659.763 grad(E)=16.908 E(BOND)=728.811 E(ANGL)=340.629 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=820.335 E(ELEC)=-11370.353 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8786.243 grad(E)=17.979 E(BOND)=991.923 E(ANGL)=359.526 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=842.381 E(ELEC)=-11800.889 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9105.928 grad(E)=19.484 E(BOND)=870.313 E(ANGL)=403.001 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=894.381 E(ELEC)=-12094.439 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9105.956 grad(E)=19.434 E(BOND)=870.316 E(ANGL)=401.070 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=893.655 E(ELEC)=-12091.812 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9416.478 grad(E)=18.564 E(BOND)=866.840 E(ANGL)=410.431 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=950.018 E(ELEC)=-12464.582 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9423.256 grad(E)=18.079 E(BOND)=853.073 E(ANGL)=382.689 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=939.982 E(ELEC)=-12419.816 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9559.280 grad(E)=17.202 E(BOND)=650.215 E(ANGL)=366.333 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=931.787 E(ELEC)=-12328.431 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9561.184 grad(E)=17.000 E(BOND)=665.460 E(ANGL)=358.159 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=932.476 E(ELEC)=-12338.095 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9626.806 grad(E)=16.668 E(BOND)=585.299 E(ANGL)=341.066 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=930.056 E(ELEC)=-12304.042 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9640.674 grad(E)=16.861 E(BOND)=545.243 E(ANGL)=344.186 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=928.704 E(ELEC)=-12279.623 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9689.900 grad(E)=17.036 E(BOND)=490.576 E(ANGL)=411.244 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=918.085 E(ELEC)=-12330.621 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9691.631 grad(E)=16.853 E(BOND)=497.450 E(ANGL)=393.224 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=919.546 E(ELEC)=-12322.667 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9771.616 grad(E)=16.748 E(BOND)=455.832 E(ANGL)=387.244 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=915.193 E(ELEC)=-12350.700 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9842.070 grad(E)=17.305 E(BOND)=449.143 E(ANGL)=383.900 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=914.164 E(ELEC)=-12410.093 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10029.048 grad(E)=17.379 E(BOND)=556.045 E(ANGL)=361.860 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=893.170 E(ELEC)=-12660.939 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459346 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10040.282 grad(E)=17.815 E(BOND)=613.787 E(ANGL)=374.816 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=890.859 E(ELEC)=-12740.560 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10060.901 grad(E)=18.429 E(BOND)=943.902 E(ANGL)=416.555 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=865.612 E(ELEC)=-13107.787 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10145.546 grad(E)=16.728 E(BOND)=748.706 E(ANGL)=345.579 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=874.483 E(ELEC)=-12935.129 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10182.496 grad(E)=16.600 E(BOND)=698.594 E(ANGL)=342.672 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=872.411 E(ELEC)=-12916.989 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10211.007 grad(E)=16.828 E(BOND)=636.136 E(ANGL)=345.427 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=869.089 E(ELEC)=-12882.476 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10252.478 grad(E)=17.332 E(BOND)=598.626 E(ANGL)=395.761 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=880.174 E(ELEC)=-12947.855 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10259.771 grad(E)=16.875 E(BOND)=605.074 E(ANGL)=367.634 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=876.614 E(ELEC)=-12929.908 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10319.545 grad(E)=16.944 E(BOND)=583.033 E(ANGL)=383.884 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=897.647 E(ELEC)=-13004.925 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10325.627 grad(E)=17.182 E(BOND)=585.695 E(ANGL)=398.140 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=909.499 E(ELEC)=-13039.777 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10380.386 grad(E)=16.767 E(BOND)=548.292 E(ANGL)=352.063 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=926.016 E(ELEC)=-13027.573 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10381.356 grad(E)=16.670 E(BOND)=551.307 E(ANGL)=351.559 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=923.952 E(ELEC)=-13028.989 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10416.314 grad(E)=16.587 E(BOND)=555.793 E(ANGL)=348.037 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=929.836 E(ELEC)=-13070.796 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-10481.175 grad(E)=17.202 E(BOND)=624.749 E(ANGL)=375.783 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=963.683 E(ELEC)=-13266.206 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459671 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10541.566 grad(E)=17.411 E(BOND)=769.563 E(ANGL)=378.262 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1006.600 E(ELEC)=-13516.806 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10555.368 grad(E)=16.900 E(BOND)=711.385 E(ANGL)=361.446 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=991.184 E(ELEC)=-13440.199 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10629.847 grad(E)=16.688 E(BOND)=642.772 E(ANGL)=347.222 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1008.974 E(ELEC)=-13449.631 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10648.121 grad(E)=17.038 E(BOND)=610.761 E(ANGL)=352.613 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1024.257 E(ELEC)=-13456.568 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10681.263 grad(E)=17.433 E(BOND)=626.908 E(ANGL)=396.247 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1072.680 E(ELEC)=-13597.914 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10708.129 grad(E)=16.692 E(BOND)=604.827 E(ANGL)=357.313 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1052.776 E(ELEC)=-13543.860 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10745.132 grad(E)=16.564 E(BOND)=566.622 E(ANGL)=358.815 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1049.843 E(ELEC)=-13541.228 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4731 X-PLOR> vector do (refx=x) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1867 atoms have been selected out of 4731 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4731 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4731 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4731 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4731 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4731 SELRPN: 0 atoms have been selected out of 4731 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14193 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12451 exclusions, 4287 interactions(1-4) and 8164 GB exclusions NBONDS: found 459817 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 =-10745.132 grad(E)=16.564 E(BOND)=566.622 E(ANGL)=358.815 | | E(DIHE)=722.729 E(IMPR)=58.161 E(VDW )=1049.843 E(ELEC)=-13541.228 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10761.528 grad(E)=16.229 E(BOND)=554.282 E(ANGL)=357.428 | | E(DIHE)=722.692 E(IMPR)=58.042 E(VDW )=1047.956 E(ELEC)=-13541.739 | | E(HARM)=0.001 E(CDIH)=5.991 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10893.970 grad(E)=13.296 E(BOND)=456.920 E(ANGL)=345.899 | | E(DIHE)=722.362 E(IMPR)=57.021 E(VDW )=1031.309 E(ELEC)=-13546.331 | | E(HARM)=0.055 E(CDIH)=5.526 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11154.776 grad(E)=7.703 E(BOND)=320.636 E(ANGL)=315.180 | | E(DIHE)=720.917 E(IMPR)=53.695 E(VDW )=964.869 E(ELEC)=-13566.310 | | E(HARM)=1.330 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=30.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11295.696 grad(E)=5.433 E(BOND)=286.582 E(ANGL)=289.359 | | E(DIHE)=719.969 E(IMPR)=51.614 E(VDW )=915.115 E(ELEC)=-13591.536 | | E(HARM)=2.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=28.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11370.279 grad(E)=7.596 E(BOND)=335.681 E(ANGL)=267.762 | | E(DIHE)=718.650 E(IMPR)=51.532 E(VDW )=852.437 E(ELEC)=-13627.323 | | E(HARM)=3.992 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=24.308 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11613.337 grad(E)=6.543 E(BOND)=340.045 E(ANGL)=212.657 | | E(DIHE)=716.662 E(IMPR)=58.689 E(VDW )=742.058 E(ELEC)=-13713.955 | | E(HARM)=10.636 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=16.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-11620.972 grad(E)=7.831 E(BOND)=367.812 E(ANGL)=211.098 | | E(DIHE)=716.277 E(IMPR)=61.433 E(VDW )=722.851 E(ELEC)=-13732.235 | | E(HARM)=12.773 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=15.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11688.136 grad(E)=10.609 E(BOND)=461.231 E(ANGL)=250.127 | | E(DIHE)=710.647 E(IMPR)=82.308 E(VDW )=611.321 E(ELEC)=-13852.185 | | E(HARM)=33.157 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=8.571 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0003 ----------------------- | Etotal =-11768.411 grad(E)=5.941 E(BOND)=340.371 E(ANGL)=217.421 | | E(DIHE)=712.923 E(IMPR)=72.214 E(VDW )=652.117 E(ELEC)=-13802.310 | | E(HARM)=23.052 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=10.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-11867.870 grad(E)=4.292 E(BOND)=304.422 E(ANGL)=214.194 | | E(DIHE)=710.593 E(IMPR)=75.692 E(VDW )=619.989 E(ELEC)=-13835.059 | | E(HARM)=29.342 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=9.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11869.149 grad(E)=4.779 E(BOND)=309.358 E(ANGL)=215.030 | | E(DIHE)=710.301 E(IMPR)=76.220 E(VDW )=616.197 E(ELEC)=-13839.175 | | E(HARM)=30.248 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11963.320 grad(E)=3.396 E(BOND)=283.855 E(ANGL)=219.056 | | E(DIHE)=708.648 E(IMPR)=80.961 E(VDW )=586.876 E(ELEC)=-13893.143 | | E(HARM)=40.105 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=7.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11984.423 grad(E)=4.818 E(BOND)=294.923 E(ANGL)=234.071 | | E(DIHE)=707.493 E(IMPR)=85.563 E(VDW )=567.991 E(ELEC)=-13933.300 | | E(HARM)=49.090 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=6.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12053.120 grad(E)=6.420 E(BOND)=322.426 E(ANGL)=240.935 | | E(DIHE)=704.076 E(IMPR)=96.483 E(VDW )=523.725 E(ELEC)=-14022.132 | | E(HARM)=72.584 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12066.526 grad(E)=4.371 E(BOND)=290.958 E(ANGL)=232.988 | | E(DIHE)=705.031 E(IMPR)=92.701 E(VDW )=535.264 E(ELEC)=-13996.805 | | E(HARM)=65.031 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12142.380 grad(E)=3.713 E(BOND)=290.537 E(ANGL)=220.323 | | E(DIHE)=702.955 E(IMPR)=93.376 E(VDW )=513.717 E(ELEC)=-14047.141 | | E(HARM)=76.728 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=5.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12143.321 grad(E)=4.157 E(BOND)=296.401 E(ANGL)=220.521 | | E(DIHE)=702.701 E(IMPR)=93.687 E(VDW )=511.259 E(ELEC)=-14053.363 | | E(HARM)=78.383 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12208.405 grad(E)=3.645 E(BOND)=298.280 E(ANGL)=220.345 | | E(DIHE)=701.286 E(IMPR)=98.062 E(VDW )=496.867 E(ELEC)=-14125.478 | | E(HARM)=94.562 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=5.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12208.594 grad(E)=3.453 E(BOND)=295.743 E(ANGL)=219.615 | | E(DIHE)=701.356 E(IMPR)=97.746 E(VDW )=497.511 E(ELEC)=-14121.802 | | E(HARM)=93.642 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12264.794 grad(E)=2.903 E(BOND)=285.594 E(ANGL)=207.058 | | E(DIHE)=700.313 E(IMPR)=97.797 E(VDW )=491.443 E(ELEC)=-14159.154 | | E(HARM)=104.255 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-12268.220 grad(E)=3.674 E(BOND)=291.926 E(ANGL)=206.535 | | E(DIHE)=700.002 E(IMPR)=98.143 E(VDW )=489.904 E(ELEC)=-14170.886 | | E(HARM)=108.010 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12317.682 grad(E)=4.048 E(BOND)=301.682 E(ANGL)=200.276 | | E(DIHE)=698.900 E(IMPR)=97.771 E(VDW )=486.578 E(ELEC)=-14236.840 | | E(HARM)=124.858 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=7.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12319.252 grad(E)=3.393 E(BOND)=293.868 E(ANGL)=199.387 | | E(DIHE)=699.061 E(IMPR)=97.659 E(VDW )=486.851 E(ELEC)=-14227.022 | | E(HARM)=122.099 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=7.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12371.254 grad(E)=3.101 E(BOND)=297.130 E(ANGL)=198.599 | | E(DIHE)=698.217 E(IMPR)=97.285 E(VDW )=481.710 E(ELEC)=-14293.401 | | E(HARM)=139.258 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=7.972 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-12374.206 grad(E)=3.845 E(BOND)=306.865 E(ANGL)=201.038 | | E(DIHE)=697.971 E(IMPR)=97.341 E(VDW )=480.570 E(ELEC)=-14313.446 | | E(HARM)=144.929 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=8.251 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12429.506 grad(E)=3.462 E(BOND)=307.173 E(ANGL)=202.004 | | E(DIHE)=697.238 E(IMPR)=95.273 E(VDW )=472.714 E(ELEC)=-14386.674 | | E(HARM)=171.522 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=9.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12429.514 grad(E)=3.504 E(BOND)=307.633 E(ANGL)=202.175 | | E(DIHE)=697.229 E(IMPR)=95.256 E(VDW )=472.636 E(ELEC)=-14387.605 | | E(HARM)=171.888 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=9.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12474.859 grad(E)=3.158 E(BOND)=303.720 E(ANGL)=213.073 | | E(DIHE)=695.728 E(IMPR)=93.866 E(VDW )=468.235 E(ELEC)=-14456.869 | | E(HARM)=195.779 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=9.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12474.935 grad(E)=3.031 E(BOND)=302.494 E(ANGL)=212.332 | | E(DIHE)=695.787 E(IMPR)=93.898 E(VDW )=468.363 E(ELEC)=-14454.151 | | E(HARM)=194.781 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=9.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12511.812 grad(E)=2.880 E(BOND)=296.855 E(ANGL)=216.218 | | E(DIHE)=694.814 E(IMPR)=92.810 E(VDW )=469.597 E(ELEC)=-14505.024 | | E(HARM)=211.935 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=9.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12512.155 grad(E)=3.160 E(BOND)=298.970 E(ANGL)=217.171 | | E(DIHE)=694.713 E(IMPR)=92.740 E(VDW )=469.801 E(ELEC)=-14510.413 | | E(HARM)=213.854 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=9.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12554.861 grad(E)=2.854 E(BOND)=285.774 E(ANGL)=210.147 | | E(DIHE)=693.459 E(IMPR)=91.562 E(VDW )=474.281 E(ELEC)=-14551.482 | | E(HARM)=230.380 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=9.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12555.821 grad(E)=3.307 E(BOND)=288.044 E(ANGL)=210.195 | | E(DIHE)=693.247 E(IMPR)=91.454 E(VDW )=475.202 E(ELEC)=-14558.628 | | E(HARM)=233.467 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=9.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12604.191 grad(E)=2.864 E(BOND)=287.404 E(ANGL)=207.244 | | E(DIHE)=690.946 E(IMPR)=89.729 E(VDW )=481.970 E(ELEC)=-14623.368 | | E(HARM)=250.896 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=10.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12604.728 grad(E)=3.171 E(BOND)=290.791 E(ANGL)=208.081 | | E(DIHE)=690.682 E(IMPR)=89.605 E(VDW )=482.898 E(ELEC)=-14630.972 | | E(HARM)=253.140 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=10.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12640.778 grad(E)=3.525 E(BOND)=307.768 E(ANGL)=217.396 | | E(DIHE)=688.504 E(IMPR)=88.683 E(VDW )=489.695 E(ELEC)=-14716.589 | | E(HARM)=272.553 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=10.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12642.225 grad(E)=2.901 E(BOND)=299.652 E(ANGL)=214.292 | | E(DIHE)=688.852 E(IMPR)=88.779 E(VDW )=488.432 E(ELEC)=-14702.512 | | E(HARM)=269.142 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=10.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12676.410 grad(E)=2.453 E(BOND)=301.316 E(ANGL)=214.504 | | E(DIHE)=686.872 E(IMPR)=88.851 E(VDW )=492.490 E(ELEC)=-14756.102 | | E(HARM)=284.529 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=10.200 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12676.773 grad(E)=2.712 E(BOND)=304.174 E(ANGL)=215.159 | | E(DIHE)=686.652 E(IMPR)=88.892 E(VDW )=493.027 E(ELEC)=-14762.248 | | E(HARM)=286.401 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=10.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14193 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12963.175 grad(E)=2.782 E(BOND)=304.174 E(ANGL)=215.159 | | E(DIHE)=686.652 E(IMPR)=88.892 E(VDW )=493.027 E(ELEC)=-14762.248 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=10.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12971.832 grad(E)=2.114 E(BOND)=298.764 E(ANGL)=214.012 | | E(DIHE)=686.497 E(IMPR)=88.960 E(VDW )=492.603 E(ELEC)=-14763.666 | | E(HARM)=0.006 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=10.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12981.794 grad(E)=2.134 E(BOND)=295.882 E(ANGL)=212.407 | | E(DIHE)=686.078 E(IMPR)=89.163 E(VDW )=491.497 E(ELEC)=-14767.528 | | E(HARM)=0.086 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=9.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12998.149 grad(E)=1.630 E(BOND)=288.060 E(ANGL)=207.551 | | E(DIHE)=685.743 E(IMPR)=89.263 E(VDW )=490.858 E(ELEC)=-14770.232 | | E(HARM)=0.219 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=9.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13003.397 grad(E)=2.439 E(BOND)=288.674 E(ANGL)=204.644 | | E(DIHE)=685.422 E(IMPR)=89.436 E(VDW )=490.359 E(ELEC)=-14772.864 | | E(HARM)=0.471 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=9.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13030.520 grad(E)=2.091 E(BOND)=283.381 E(ANGL)=200.566 | | E(DIHE)=684.565 E(IMPR)=90.386 E(VDW )=488.466 E(ELEC)=-14789.480 | | E(HARM)=1.387 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=8.467 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-13032.423 grad(E)=2.683 E(BOND)=286.453 E(ANGL)=201.097 | | E(DIHE)=684.278 E(IMPR)=90.839 E(VDW )=487.964 E(ELEC)=-14795.205 | | E(HARM)=1.857 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13061.511 grad(E)=2.548 E(BOND)=294.369 E(ANGL)=210.512 | | E(DIHE)=682.165 E(IMPR)=93.666 E(VDW )=483.757 E(ELEC)=-14840.306 | | E(HARM)=4.465 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13061.511 grad(E)=2.553 E(BOND)=294.422 E(ANGL)=210.545 | | E(DIHE)=682.161 E(IMPR)=93.672 E(VDW )=483.750 E(ELEC)=-14840.395 | | E(HARM)=4.471 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13087.071 grad(E)=2.468 E(BOND)=299.650 E(ANGL)=218.645 | | E(DIHE)=680.433 E(IMPR)=96.243 E(VDW )=482.225 E(ELEC)=-14881.143 | | E(HARM)=8.061 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13087.092 grad(E)=2.397 E(BOND)=298.969 E(ANGL)=218.276 | | E(DIHE)=680.482 E(IMPR)=96.162 E(VDW )=482.252 E(ELEC)=-14879.990 | | E(HARM)=7.940 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=7.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13111.793 grad(E)=2.305 E(BOND)=302.915 E(ANGL)=222.058 | | E(DIHE)=679.177 E(IMPR)=98.148 E(VDW )=485.468 E(ELEC)=-14919.407 | | E(HARM)=12.038 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13112.036 grad(E)=2.539 E(BOND)=305.203 E(ANGL)=222.857 | | E(DIHE)=679.035 E(IMPR)=98.386 E(VDW )=485.867 E(ELEC)=-14923.720 | | E(HARM)=12.557 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13138.902 grad(E)=2.420 E(BOND)=308.658 E(ANGL)=231.011 | | E(DIHE)=677.118 E(IMPR)=100.547 E(VDW )=491.814 E(ELEC)=-14974.754 | | E(HARM)=18.579 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13139.046 grad(E)=2.605 E(BOND)=310.332 E(ANGL)=232.059 | | E(DIHE)=676.968 E(IMPR)=100.729 E(VDW )=492.324 E(ELEC)=-14978.789 | | E(HARM)=19.125 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=6.807 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13169.877 grad(E)=2.464 E(BOND)=306.631 E(ANGL)=232.537 | | E(DIHE)=675.843 E(IMPR)=102.122 E(VDW )=500.663 E(ELEC)=-15023.010 | | E(HARM)=27.267 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=6.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13170.540 grad(E)=2.846 E(BOND)=309.176 E(ANGL)=233.612 | | E(DIHE)=675.655 E(IMPR)=102.388 E(VDW )=502.195 E(ELEC)=-15030.577 | | E(HARM)=28.855 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=6.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13203.996 grad(E)=2.787 E(BOND)=308.651 E(ANGL)=240.511 | | E(DIHE)=674.651 E(IMPR)=102.998 E(VDW )=511.607 E(ELEC)=-15091.408 | | E(HARM)=40.788 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=6.512 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13204.107 grad(E)=2.953 E(BOND)=309.984 E(ANGL)=241.339 | | E(DIHE)=674.591 E(IMPR)=103.050 E(VDW )=512.239 E(ELEC)=-15095.164 | | E(HARM)=41.612 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=6.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13244.119 grad(E)=2.570 E(BOND)=310.297 E(ANGL)=248.711 | | E(DIHE)=673.474 E(IMPR)=102.347 E(VDW )=522.470 E(ELEC)=-15167.190 | | E(HARM)=57.072 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13245.621 grad(E)=3.088 E(BOND)=315.765 E(ANGL)=252.032 | | E(DIHE)=673.217 E(IMPR)=102.273 E(VDW )=525.213 E(ELEC)=-15184.324 | | E(HARM)=61.196 E(CDIH)=2.218 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13282.578 grad(E)=3.392 E(BOND)=314.966 E(ANGL)=245.235 | | E(DIHE)=671.936 E(IMPR)=100.594 E(VDW )=542.156 E(ELEC)=-15250.534 | | E(HARM)=84.223 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=7.258 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13282.959 grad(E)=3.084 E(BOND)=312.367 E(ANGL)=245.240 | | E(DIHE)=672.052 E(IMPR)=100.709 E(VDW )=540.473 E(ELEC)=-15244.408 | | E(HARM)=81.908 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=7.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13324.580 grad(E)=2.771 E(BOND)=307.557 E(ANGL)=237.428 | | E(DIHE)=671.146 E(IMPR)=98.622 E(VDW )=556.213 E(ELEC)=-15309.642 | | E(HARM)=104.732 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13325.063 grad(E)=3.082 E(BOND)=310.211 E(ANGL)=237.334 | | E(DIHE)=671.039 E(IMPR)=98.424 E(VDW )=558.223 E(ELEC)=-15317.546 | | E(HARM)=107.735 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13355.173 grad(E)=3.598 E(BOND)=321.732 E(ANGL)=238.925 | | E(DIHE)=669.756 E(IMPR)=96.141 E(VDW )=573.294 E(ELEC)=-15401.604 | | E(HARM)=136.688 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=7.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13357.711 grad(E)=2.749 E(BOND)=312.628 E(ANGL)=236.777 | | E(DIHE)=670.033 E(IMPR)=96.556 E(VDW )=569.759 E(ELEC)=-15383.088 | | E(HARM)=129.940 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=7.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13388.439 grad(E)=2.128 E(BOND)=311.173 E(ANGL)=230.530 | | E(DIHE)=668.822 E(IMPR)=95.384 E(VDW )=575.147 E(ELEC)=-15426.267 | | E(HARM)=147.608 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=7.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13389.490 grad(E)=2.522 E(BOND)=314.842 E(ANGL)=230.368 | | E(DIHE)=668.557 E(IMPR)=95.167 E(VDW )=576.528 E(ELEC)=-15435.949 | | E(HARM)=151.777 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13414.109 grad(E)=2.610 E(BOND)=321.283 E(ANGL)=226.021 | | E(DIHE)=667.611 E(IMPR)=94.293 E(VDW )=582.213 E(ELEC)=-15485.143 | | E(HARM)=169.775 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=8.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13414.234 grad(E)=2.432 E(BOND)=319.568 E(ANGL)=225.998 | | E(DIHE)=667.673 E(IMPR)=94.333 E(VDW )=581.792 E(ELEC)=-15481.860 | | E(HARM)=168.523 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=8.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13436.237 grad(E)=2.479 E(BOND)=324.258 E(ANGL)=226.915 | | E(DIHE)=666.192 E(IMPR)=94.569 E(VDW )=586.656 E(ELEC)=-15528.577 | | E(HARM)=183.933 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=8.497 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13436.266 grad(E)=2.392 E(BOND)=323.498 E(ANGL)=226.745 | | E(DIHE)=666.242 E(IMPR)=94.548 E(VDW )=586.467 E(ELEC)=-15526.930 | | E(HARM)=183.368 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13460.064 grad(E)=2.072 E(BOND)=315.325 E(ANGL)=225.190 | | E(DIHE)=664.463 E(IMPR)=95.308 E(VDW )=591.866 E(ELEC)=-15559.492 | | E(HARM)=197.250 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=8.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13460.445 grad(E)=2.331 E(BOND)=316.260 E(ANGL)=225.607 | | E(DIHE)=664.214 E(IMPR)=95.473 E(VDW )=592.724 E(ELEC)=-15564.194 | | E(HARM)=199.351 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=8.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13477.162 grad(E)=2.704 E(BOND)=312.802 E(ANGL)=225.735 | | E(DIHE)=662.902 E(IMPR)=97.323 E(VDW )=600.658 E(ELEC)=-15600.935 | | E(HARM)=213.710 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=9.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13478.390 grad(E)=2.123 E(BOND)=310.057 E(ANGL)=224.870 | | E(DIHE)=663.167 E(IMPR)=96.891 E(VDW )=598.904 E(ELEC)=-15593.305 | | E(HARM)=210.608 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=9.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13496.863 grad(E)=1.823 E(BOND)=308.996 E(ANGL)=228.308 | | E(DIHE)=661.924 E(IMPR)=97.923 E(VDW )=600.948 E(ELEC)=-15623.816 | | E(HARM)=218.554 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=9.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13498.241 grad(E)=2.291 E(BOND)=312.304 E(ANGL)=230.602 | | E(DIHE)=661.489 E(IMPR)=98.332 E(VDW )=601.817 E(ELEC)=-15634.761 | | E(HARM)=221.555 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=9.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13517.637 grad(E)=2.230 E(BOND)=316.018 E(ANGL)=235.598 | | E(DIHE)=659.500 E(IMPR)=99.218 E(VDW )=601.652 E(ELEC)=-15671.799 | | E(HARM)=231.363 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4731 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4731 atoms have been selected out of 4731 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1867 atoms have been selected out of 4731 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06576 -19.32497 14.81671 velocity [A/ps] : 0.00806 -0.00880 -0.01311 ang. mom. [amu A/ps] : 2654.78333 80270.08219 39638.31475 kin. ener. [Kcal/mol] : 0.08885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06576 -19.32497 14.81671 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)=-12386.767 E(kin)=1362.232 temperature=96.598 | | Etotal =-13749.000 grad(E)=2.336 E(BOND)=316.018 E(ANGL)=235.598 | | E(DIHE)=659.500 E(IMPR)=99.218 E(VDW )=601.652 E(ELEC)=-15671.799 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11072.375 E(kin)=1251.541 temperature=88.749 | | Etotal =-12323.916 grad(E)=16.369 E(BOND)=721.195 E(ANGL)=536.552 | | E(DIHE)=657.595 E(IMPR)=116.148 E(VDW )=597.380 E(ELEC)=-15441.166 | | E(HARM)=474.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=11.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11556.534 E(kin)=1198.812 temperature=85.009 | | Etotal =-12755.346 grad(E)=13.501 E(BOND)=585.810 E(ANGL)=451.371 | | E(DIHE)=656.881 E(IMPR)=111.268 E(VDW )=639.428 E(ELEC)=-15567.072 | | E(HARM)=353.943 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=10.055 | | 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)=412.015 E(kin)=143.484 temperature=10.175 | | Etotal =329.284 grad(E)=2.293 E(BOND)=76.697 E(ANGL)=67.820 | | E(DIHE)=1.857 E(IMPR)=6.647 E(VDW )=28.692 E(ELEC)=75.172 | | E(HARM)=160.725 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11245.092 E(kin)=1423.524 temperature=100.944 | | Etotal =-12668.616 grad(E)=15.581 E(BOND)=591.208 E(ANGL)=542.906 | | E(DIHE)=659.789 E(IMPR)=121.104 E(VDW )=669.176 E(ELEC)=-15715.381 | | E(HARM)=447.724 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=12.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11131.885 E(kin)=1445.026 temperature=102.469 | | Etotal =-12576.911 grad(E)=14.718 E(BOND)=624.858 E(ANGL)=514.705 | | E(DIHE)=656.589 E(IMPR)=124.197 E(VDW )=614.451 E(ELEC)=-15628.481 | | E(HARM)=501.503 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=11.795 | | 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)=53.136 E(kin)=95.760 temperature=6.790 | | Etotal =110.504 grad(E)=1.511 E(BOND)=68.872 E(ANGL)=49.325 | | E(DIHE)=1.140 E(IMPR)=5.689 E(VDW )=24.506 E(ELEC)=76.235 | | E(HARM)=35.776 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=0.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11344.209 E(kin)=1321.919 temperature=93.739 | | Etotal =-12666.128 grad(E)=14.109 E(BOND)=605.334 E(ANGL)=483.038 | | E(DIHE)=656.735 E(IMPR)=117.732 E(VDW )=626.940 E(ELEC)=-15597.776 | | E(HARM)=427.723 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=10.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=362.452 E(kin)=173.304 temperature=12.289 | | Etotal =261.303 grad(E)=2.035 E(BOND)=75.459 E(ANGL)=67.224 | | E(DIHE)=1.548 E(IMPR)=8.948 E(VDW )=29.459 E(ELEC)=81.695 | | E(HARM)=137.840 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=1.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11265.570 E(kin)=1467.450 temperature=104.059 | | Etotal =-12733.020 grad(E)=13.608 E(BOND)=614.619 E(ANGL)=453.336 | | E(DIHE)=660.331 E(IMPR)=124.360 E(VDW )=582.133 E(ELEC)=-15632.009 | | E(HARM)=447.579 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=12.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11261.227 E(kin)=1414.825 temperature=100.327 | | Etotal =-12676.052 grad(E)=14.299 E(BOND)=614.001 E(ANGL)=490.459 | | E(DIHE)=660.338 E(IMPR)=119.700 E(VDW )=649.352 E(ELEC)=-15669.228 | | E(HARM)=444.409 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=11.700 | | 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)=13.949 E(kin)=79.384 temperature=5.629 | | Etotal =76.578 grad(E)=1.273 E(BOND)=60.942 E(ANGL)=34.634 | | E(DIHE)=1.143 E(IMPR)=2.136 E(VDW )=30.040 E(ELEC)=32.306 | | E(HARM)=10.947 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11316.549 E(kin)=1352.888 temperature=95.935 | | Etotal =-12669.436 grad(E)=14.172 E(BOND)=608.223 E(ANGL)=485.511 | | E(DIHE)=657.936 E(IMPR)=118.388 E(VDW )=634.410 E(ELEC)=-15621.594 | | E(HARM)=433.285 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=11.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=298.624 E(kin)=155.053 temperature=10.995 | | Etotal =217.936 grad(E)=1.819 E(BOND)=71.069 E(ANGL)=58.521 | | E(DIHE)=2.217 E(IMPR)=7.467 E(VDW )=31.480 E(ELEC)=77.018 | | E(HARM)=112.997 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11287.282 E(kin)=1350.986 temperature=95.800 | | Etotal =-12638.268 grad(E)=14.754 E(BOND)=640.045 E(ANGL)=498.561 | | E(DIHE)=659.327 E(IMPR)=119.795 E(VDW )=653.605 E(ELEC)=-15656.878 | | E(HARM)=432.654 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=11.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.014 E(kin)=1412.738 temperature=100.179 | | Etotal =-12690.752 grad(E)=14.289 E(BOND)=600.261 E(ANGL)=482.519 | | E(DIHE)=662.151 E(IMPR)=125.165 E(VDW )=600.629 E(ELEC)=-15610.906 | | E(HARM)=434.956 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=11.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.653 E(kin)=58.683 temperature=4.161 | | Etotal =55.760 grad(E)=0.807 E(BOND)=48.165 E(ANGL)=23.401 | | E(DIHE)=2.567 E(IMPR)=1.746 E(VDW )=26.329 E(ELEC)=31.728 | | E(HARM)=3.824 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.185 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11306.915 E(kin)=1367.850 temperature=96.996 | | Etotal =-12674.765 grad(E)=14.201 E(BOND)=606.232 E(ANGL)=484.763 | | E(DIHE)=658.990 E(IMPR)=120.082 E(VDW )=625.965 E(ELEC)=-15618.922 | | E(HARM)=433.703 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=11.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.208 E(kin)=139.870 temperature=9.918 | | Etotal =191.010 grad(E)=1.627 E(BOND)=66.181 E(ANGL)=52.030 | | E(DIHE)=2.944 E(IMPR)=7.155 E(VDW )=33.623 E(ELEC)=68.716 | | E(HARM)=97.880 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.322 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.05995 -19.32317 14.81804 velocity [A/ps] : -0.02389 0.00704 -0.00974 ang. mom. [amu A/ps] : -48150.63719 50758.16356 6110.90768 kin. ener. [Kcal/mol] : 0.20219 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: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1867 atoms have been selected out of 4731 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.05995 -19.32317 14.81804 velocity [A/ps] : 0.03449 0.00764 0.01730 ang. mom. [amu A/ps] : 10606.53910 71152.55359 99228.31860 kin. ener. [Kcal/mol] : 0.43730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.05995 -19.32317 14.81804 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)=-10239.443 E(kin)=2831.479 temperature=200.784 | | Etotal =-13070.922 grad(E)=14.453 E(BOND)=640.045 E(ANGL)=498.561 | | E(DIHE)=659.327 E(IMPR)=119.795 E(VDW )=653.605 E(ELEC)=-15656.878 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=11.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8430.591 E(kin)=2645.995 temperature=187.631 | | Etotal =-11076.586 grad(E)=23.551 E(BOND)=1210.932 E(ANGL)=877.424 | | E(DIHE)=657.917 E(IMPR)=138.452 E(VDW )=587.636 E(ELEC)=-15430.288 | | E(HARM)=857.934 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=17.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9128.833 E(kin)=2524.807 temperature=179.038 | | Etotal =-11653.640 grad(E)=21.338 E(BOND)=1010.876 E(ANGL)=764.441 | | E(DIHE)=661.911 E(IMPR)=129.533 E(VDW )=666.862 E(ELEC)=-15558.404 | | E(HARM)=650.325 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=15.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=577.512 E(kin)=173.705 temperature=12.318 | | Etotal =473.838 grad(E)=1.825 E(BOND)=99.085 E(ANGL)=83.195 | | E(DIHE)=1.940 E(IMPR)=10.453 E(VDW )=50.523 E(ELEC)=98.586 | | E(HARM)=282.448 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=2.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8522.377 E(kin)=2849.785 temperature=202.082 | | Etotal =-11372.162 grad(E)=23.404 E(BOND)=1081.983 E(ANGL)=914.946 | | E(DIHE)=660.973 E(IMPR)=138.552 E(VDW )=728.696 E(ELEC)=-15665.542 | | E(HARM)=751.501 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=12.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8430.136 E(kin)=2841.775 temperature=201.514 | | Etotal =-11271.910 grad(E)=22.821 E(BOND)=1108.155 E(ANGL)=851.918 | | E(DIHE)=657.872 E(IMPR)=142.256 E(VDW )=674.261 E(ELEC)=-15535.691 | | E(HARM)=808.676 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=14.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.729 E(kin)=91.098 temperature=6.460 | | Etotal =102.274 grad(E)=0.932 E(BOND)=73.755 E(ANGL)=53.004 | | E(DIHE)=2.739 E(IMPR)=3.552 E(VDW )=44.705 E(ELEC)=76.786 | | E(HARM)=27.270 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8779.484 E(kin)=2683.291 temperature=190.276 | | Etotal =-11462.775 grad(E)=22.080 E(BOND)=1059.516 E(ANGL)=808.179 | | E(DIHE)=659.891 E(IMPR)=135.895 E(VDW )=670.562 E(ELEC)=-15547.047 | | E(HARM)=729.500 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=15.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=538.067 E(kin)=210.602 temperature=14.934 | | Etotal =392.327 grad(E)=1.628 E(BOND)=99.973 E(ANGL)=82.332 | | E(DIHE)=3.116 E(IMPR)=10.070 E(VDW )=47.846 E(ELEC)=89.088 | | E(HARM)=215.706 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8513.840 E(kin)=2820.198 temperature=199.984 | | Etotal =-11334.038 grad(E)=22.413 E(BOND)=1064.228 E(ANGL)=802.760 | | E(DIHE)=657.013 E(IMPR)=134.116 E(VDW )=638.829 E(ELEC)=-15421.114 | | E(HARM)=766.457 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=15.405 | | 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)=-8538.849 E(kin)=2817.350 temperature=199.782 | | Etotal =-11356.199 grad(E)=22.596 E(BOND)=1085.229 E(ANGL)=839.058 | | E(DIHE)=655.101 E(IMPR)=134.337 E(VDW )=668.140 E(ELEC)=-15509.476 | | E(HARM)=750.437 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=14.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.767 E(kin)=76.306 temperature=5.411 | | Etotal =75.731 grad(E)=0.864 E(BOND)=57.132 E(ANGL)=39.827 | | E(DIHE)=2.486 E(IMPR)=2.136 E(VDW )=37.577 E(ELEC)=67.129 | | E(HARM)=11.258 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.156 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8699.273 E(kin)=2727.977 temperature=193.445 | | Etotal =-11427.250 grad(E)=22.252 E(BOND)=1068.087 E(ANGL)=818.472 | | E(DIHE)=658.295 E(IMPR)=135.376 E(VDW )=669.755 E(ELEC)=-15534.524 | | E(HARM)=736.479 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=14.975 | | 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 150 steps ----------------------- | E(kin)+E(total)=453.808 E(kin)=188.423 temperature=13.361 | | Etotal =327.184 grad(E)=1.440 E(BOND)=88.871 E(ANGL)=72.523 | | E(DIHE)=3.692 E(IMPR)=8.347 E(VDW )=44.701 E(ELEC)=84.302 | | E(HARM)=176.519 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8556.924 E(kin)=2885.356 temperature=204.605 | | Etotal =-11442.280 grad(E)=21.970 E(BOND)=1048.481 E(ANGL)=776.037 | | E(DIHE)=661.281 E(IMPR)=128.289 E(VDW )=683.223 E(ELEC)=-15466.935 | | E(HARM)=712.418 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=11.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8516.822 E(kin)=2829.802 temperature=200.665 | | Etotal =-11346.623 grad(E)=22.649 E(BOND)=1082.232 E(ANGL)=822.686 | | E(DIHE)=655.518 E(IMPR)=130.797 E(VDW )=659.580 E(ELEC)=-15464.946 | | E(HARM)=745.779 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=16.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.570 E(kin)=53.072 temperature=3.763 | | Etotal =55.605 grad(E)=0.493 E(BOND)=53.846 E(ANGL)=26.190 | | E(DIHE)=4.120 E(IMPR)=2.464 E(VDW )=10.921 E(ELEC)=30.511 | | E(HARM)=22.405 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=2.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8653.660 E(kin)=2753.433 temperature=195.250 | | Etotal =-11407.093 grad(E)=22.351 E(BOND)=1071.623 E(ANGL)=819.526 | | E(DIHE)=657.600 E(IMPR)=134.231 E(VDW )=667.211 E(ELEC)=-15517.129 | | E(HARM)=738.804 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=15.344 | | 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 200 steps ----------------------- | E(kin)+E(total)=400.957 E(kin)=171.101 temperature=12.133 | | Etotal =286.843 grad(E)=1.283 E(BOND)=81.767 E(ANGL)=64.184 | | E(DIHE)=3.989 E(IMPR)=7.596 E(VDW )=39.343 E(ELEC)=80.440 | | E(HARM)=153.333 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=2.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06197 -19.32180 14.81258 velocity [A/ps] : 0.02882 0.02338 0.00189 ang. mom. [amu A/ps] : -938.92228 -43262.20616 4160.05577 kin. ener. [Kcal/mol] : 0.39043 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: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1867 atoms have been selected out of 4731 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06197 -19.32180 14.81258 velocity [A/ps] : -0.00704 -0.00430 -0.01445 ang. mom. [amu A/ps] : 167431.20858-136800.49545-110919.36551 kin. ener. [Kcal/mol] : 0.07829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06197 -19.32180 14.81258 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)=-7879.354 E(kin)=4275.343 temperature=303.171 | | Etotal =-12154.698 grad(E)=21.541 E(BOND)=1048.481 E(ANGL)=776.037 | | E(DIHE)=661.281 E(IMPR)=128.289 E(VDW )=683.223 E(ELEC)=-15466.935 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=11.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5570.583 E(kin)=4026.555 temperature=285.529 | | Etotal =-9597.138 grad(E)=29.638 E(BOND)=1716.735 E(ANGL)=1187.453 | | E(DIHE)=654.159 E(IMPR)=151.089 E(VDW )=581.907 E(ELEC)=-15091.559 | | E(HARM)=1174.915 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=17.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6519.310 E(kin)=3850.766 temperature=273.063 | | Etotal =-10370.076 grad(E)=27.360 E(BOND)=1461.317 E(ANGL)=1089.947 | | E(DIHE)=655.559 E(IMPR)=141.305 E(VDW )=671.006 E(ELEC)=-15322.225 | | E(HARM)=906.704 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=19.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=757.082 E(kin)=196.149 temperature=13.909 | | Etotal =652.438 grad(E)=1.686 E(BOND)=123.201 E(ANGL)=99.446 | | E(DIHE)=3.878 E(IMPR)=6.156 E(VDW )=55.747 E(ELEC)=159.492 | | E(HARM)=382.540 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=3.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5614.029 E(kin)=4177.996 temperature=296.268 | | Etotal =-9792.025 grad(E)=30.165 E(BOND)=1683.842 E(ANGL)=1280.742 | | E(DIHE)=655.319 E(IMPR)=154.300 E(VDW )=737.790 E(ELEC)=-15438.131 | | E(HARM)=1109.333 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=17.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5543.815 E(kin)=4243.333 temperature=300.901 | | Etotal =-9787.149 grad(E)=29.026 E(BOND)=1605.050 E(ANGL)=1199.183 | | E(DIHE)=649.730 E(IMPR)=156.340 E(VDW )=655.246 E(ELEC)=-15209.135 | | E(HARM)=1132.208 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=17.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.648 E(kin)=89.680 temperature=6.359 | | Etotal =96.293 grad(E)=0.844 E(BOND)=75.345 E(ANGL)=56.544 | | E(DIHE)=3.956 E(IMPR)=4.678 E(VDW )=42.009 E(ELEC)=103.746 | | E(HARM)=15.533 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6031.563 E(kin)=4047.050 temperature=286.982 | | Etotal =-10078.612 grad(E)=28.193 E(BOND)=1533.183 E(ANGL)=1144.565 | | E(DIHE)=652.644 E(IMPR)=148.823 E(VDW )=663.126 E(ELEC)=-15265.680 | | E(HARM)=1019.456 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=18.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=724.537 E(kin)=248.567 temperature=17.626 | | Etotal =549.932 grad(E)=1.572 E(BOND)=124.869 E(ANGL)=97.603 | | E(DIHE)=4.883 E(IMPR)=9.295 E(VDW )=49.983 E(ELEC)=145.937 | | E(HARM)=293.261 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5660.252 E(kin)=4198.009 temperature=297.687 | | Etotal =-9858.261 grad(E)=28.822 E(BOND)=1584.669 E(ANGL)=1193.998 | | E(DIHE)=664.782 E(IMPR)=150.190 E(VDW )=615.761 E(ELEC)=-15188.431 | | E(HARM)=1092.300 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=17.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5664.017 E(kin)=4236.936 temperature=300.447 | | Etotal =-9900.952 grad(E)=28.773 E(BOND)=1580.363 E(ANGL)=1160.930 | | E(DIHE)=660.075 E(IMPR)=150.037 E(VDW )=687.712 E(ELEC)=-15251.760 | | E(HARM)=1084.574 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=19.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.239 E(kin)=71.634 temperature=5.080 | | Etotal =69.720 grad(E)=0.756 E(BOND)=59.035 E(ANGL)=48.985 | | E(DIHE)=3.595 E(IMPR)=4.231 E(VDW )=55.623 E(ELEC)=79.929 | | E(HARM)=10.835 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=1.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5909.047 E(kin)=4110.345 temperature=291.470 | | Etotal =-10019.392 grad(E)=28.386 E(BOND)=1548.910 E(ANGL)=1150.020 | | E(DIHE)=655.121 E(IMPR)=149.228 E(VDW )=671.321 E(ELEC)=-15261.040 | | E(HARM)=1041.162 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=18.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=616.495 E(kin)=225.640 temperature=16.000 | | Etotal =458.531 grad(E)=1.383 E(BOND)=109.778 E(ANGL)=84.914 | | E(DIHE)=5.699 E(IMPR)=7.994 E(VDW )=53.209 E(ELEC)=127.950 | | E(HARM)=241.487 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=2.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5741.775 E(kin)=4352.033 temperature=308.609 | | Etotal =-10093.809 grad(E)=27.819 E(BOND)=1500.918 E(ANGL)=1104.701 | | E(DIHE)=663.881 E(IMPR)=165.653 E(VDW )=722.261 E(ELEC)=-15281.081 | | E(HARM)=1003.842 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=18.889 | | 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)=-5668.677 E(kin)=4247.478 temperature=301.195 | | Etotal =-9916.155 grad(E)=28.783 E(BOND)=1578.928 E(ANGL)=1158.706 | | E(DIHE)=666.797 E(IMPR)=153.903 E(VDW )=663.481 E(ELEC)=-15240.013 | | E(HARM)=1074.720 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=19.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.397 E(kin)=58.766 temperature=4.167 | | Etotal =71.857 grad(E)=0.539 E(BOND)=61.348 E(ANGL)=44.372 | | E(DIHE)=4.071 E(IMPR)=6.325 E(VDW )=35.234 E(ELEC)=72.123 | | E(HARM)=35.941 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=2.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5848.955 E(kin)=4144.628 temperature=293.901 | | Etotal =-9993.583 grad(E)=28.485 E(BOND)=1556.414 E(ANGL)=1152.192 | | E(DIHE)=658.040 E(IMPR)=150.396 E(VDW )=669.361 E(ELEC)=-15255.783 | | E(HARM)=1049.551 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=19.135 | | 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 200 steps ----------------------- | E(kin)+E(total)=544.164 E(kin)=206.336 temperature=14.632 | | Etotal =401.220 grad(E)=1.240 E(BOND)=100.739 E(ANGL)=76.903 | | E(DIHE)=7.353 E(IMPR)=7.875 E(VDW )=49.450 E(ELEC)=116.883 | | E(HARM)=210.407 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.05763 -19.32639 14.81372 velocity [A/ps] : -0.07018 0.02554 0.01897 ang. mom. [amu A/ps] : 86001.07716 28577.83319 59716.66482 kin. ener. [Kcal/mol] : 1.67841 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: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1867 atoms have been selected out of 4731 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.05763 -19.32639 14.81372 velocity [A/ps] : 0.02883 0.00552 0.01093 ang. mom. [amu A/ps] : -10593.39978 119797.48031 2965.14019 kin. ener. [Kcal/mol] : 0.27736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.05763 -19.32639 14.81372 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)=-5478.655 E(kin)=5618.996 temperature=398.451 | | Etotal =-11097.651 grad(E)=27.327 E(BOND)=1500.918 E(ANGL)=1104.701 | | E(DIHE)=663.881 E(IMPR)=165.653 E(VDW )=722.261 E(ELEC)=-15281.081 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=18.889 | | 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 461924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2713.551 E(kin)=5461.802 temperature=387.304 | | Etotal =-8175.352 grad(E)=34.521 E(BOND)=2147.072 E(ANGL)=1573.851 | | E(DIHE)=662.327 E(IMPR)=176.485 E(VDW )=582.494 E(ELEC)=-14929.362 | | E(HARM)=1573.938 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=26.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3892.432 E(kin)=5187.560 temperature=367.857 | | Etotal =-9079.992 grad(E)=32.311 E(BOND)=1923.266 E(ANGL)=1409.323 | | E(DIHE)=666.441 E(IMPR)=168.568 E(VDW )=708.469 E(ELEC)=-15160.179 | | E(HARM)=1172.914 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=23.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=903.457 E(kin)=212.651 temperature=15.079 | | Etotal =796.615 grad(E)=1.674 E(BOND)=142.743 E(ANGL)=113.447 | | E(DIHE)=2.325 E(IMPR)=9.683 E(VDW )=87.664 E(ELEC)=164.667 | | E(HARM)=516.382 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=1.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2728.960 E(kin)=5504.378 temperature=390.323 | | Etotal =-8233.339 grad(E)=35.331 E(BOND)=2180.217 E(ANGL)=1665.974 | | E(DIHE)=655.981 E(IMPR)=176.973 E(VDW )=800.020 E(ELEC)=-15131.543 | | E(HARM)=1392.161 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=16.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.373 E(kin)=5646.438 temperature=400.397 | | Etotal =-8330.812 grad(E)=34.181 E(BOND)=2115.282 E(ANGL)=1528.359 | | E(DIHE)=662.700 E(IMPR)=176.470 E(VDW )=650.566 E(ELEC)=-14937.873 | | E(HARM)=1446.988 E(CDIH)=9.099 E(NCS )=0.000 E(NOE )=17.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.273 E(kin)=102.114 temperature=7.241 | | Etotal =106.482 grad(E)=0.912 E(BOND)=77.086 E(ANGL)=71.506 | | E(DIHE)=5.961 E(IMPR)=6.103 E(VDW )=73.329 E(ELEC)=89.447 | | E(HARM)=46.707 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3288.402 E(kin)=5416.999 temperature=384.127 | | Etotal =-8705.402 grad(E)=33.246 E(BOND)=2019.274 E(ANGL)=1468.841 | | E(DIHE)=664.571 E(IMPR)=172.519 E(VDW )=679.517 E(ELEC)=-15049.026 | | E(HARM)=1309.951 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=20.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=879.501 E(kin)=283.665 temperature=20.115 | | Etotal =680.650 grad(E)=1.640 E(BOND)=149.588 E(ANGL)=111.956 | | E(DIHE)=4.896 E(IMPR)=9.006 E(VDW )=85.844 E(ELEC)=172.954 | | E(HARM)=391.402 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2788.123 E(kin)=5606.960 temperature=397.597 | | Etotal =-8395.083 grad(E)=34.039 E(BOND)=2089.765 E(ANGL)=1516.321 | | E(DIHE)=663.661 E(IMPR)=153.149 E(VDW )=676.454 E(ELEC)=-14910.908 | | E(HARM)=1390.981 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=17.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2762.132 E(kin)=5651.325 temperature=400.743 | | Etotal =-8413.457 grad(E)=33.999 E(BOND)=2080.878 E(ANGL)=1528.526 | | E(DIHE)=655.125 E(IMPR)=160.482 E(VDW )=697.882 E(ELEC)=-14957.459 | | E(HARM)=1388.465 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=22.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.796 E(kin)=77.969 temperature=5.529 | | Etotal =81.551 grad(E)=0.757 E(BOND)=58.364 E(ANGL)=63.830 | | E(DIHE)=5.980 E(IMPR)=7.194 E(VDW )=50.054 E(ELEC)=55.984 | | E(HARM)=14.387 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=5.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3112.979 E(kin)=5495.108 temperature=389.666 | | Etotal =-8608.087 grad(E)=33.497 E(BOND)=2039.809 E(ANGL)=1488.736 | | E(DIHE)=661.422 E(IMPR)=168.507 E(VDW )=685.639 E(ELEC)=-15018.504 | | E(HARM)=1336.123 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=21.141 | | 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 150 steps ----------------------- | E(kin)+E(total)=759.950 E(kin)=260.523 temperature=18.474 | | Etotal =574.468 grad(E)=1.453 E(BOND)=129.986 E(ANGL)=102.497 | | E(DIHE)=6.908 E(IMPR)=10.175 E(VDW )=76.308 E(ELEC)=151.162 | | E(HARM)=321.822 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=4.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2828.340 E(kin)=5833.277 temperature=413.646 | | Etotal =-8661.617 grad(E)=32.778 E(BOND)=1971.993 E(ANGL)=1419.020 | | E(DIHE)=664.791 E(IMPR)=164.931 E(VDW )=688.423 E(ELEC)=-14874.706 | | E(HARM)=1272.467 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=20.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2796.850 E(kin)=5652.588 temperature=400.833 | | Etotal =-8449.437 grad(E)=33.978 E(BOND)=2075.619 E(ANGL)=1519.919 | | E(DIHE)=661.354 E(IMPR)=166.127 E(VDW )=666.479 E(ELEC)=-14949.228 | | E(HARM)=1378.918 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=22.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.550 E(kin)=82.454 temperature=5.847 | | Etotal =85.795 grad(E)=0.809 E(BOND)=76.429 E(ANGL)=55.063 | | E(DIHE)=3.978 E(IMPR)=9.338 E(VDW )=24.168 E(ELEC)=57.344 | | E(HARM)=48.817 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=2.137 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3033.947 E(kin)=5534.478 temperature=392.458 | | Etotal =-8568.424 grad(E)=33.617 E(BOND)=2048.761 E(ANGL)=1496.532 | | E(DIHE)=661.405 E(IMPR)=167.912 E(VDW )=680.849 E(ELEC)=-15001.185 | | E(HARM)=1346.821 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=21.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=672.260 E(kin)=239.278 temperature=16.968 | | Etotal =504.053 grad(E)=1.338 E(BOND)=119.888 E(ANGL)=93.913 | | E(DIHE)=6.305 E(IMPR)=10.025 E(VDW )=67.691 E(ELEC)=137.330 | | E(HARM)=280.385 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06247 -19.32713 14.81110 velocity [A/ps] : -0.00432 0.02477 -0.00507 ang. mom. [amu A/ps] : 13052.64299 -32968.69991 168196.73789 kin. ener. [Kcal/mol] : 0.18598 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: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1867 atoms have been selected out of 4731 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06247 -19.32713 14.81110 velocity [A/ps] : 0.00685 0.01062 -0.01631 ang. mom. [amu A/ps] : -64393.87723 130881.07171 40280.44212 kin. ener. [Kcal/mol] : 0.12031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06247 -19.32713 14.81110 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)=-2939.555 E(kin)=6994.529 temperature=495.992 | | Etotal =-9934.084 grad(E)=32.222 E(BOND)=1971.993 E(ANGL)=1419.020 | | E(DIHE)=664.791 E(IMPR)=164.931 E(VDW )=688.423 E(ELEC)=-14874.706 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=20.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=196.573 E(kin)=6876.728 temperature=487.639 | | Etotal =-6680.154 grad(E)=38.687 E(BOND)=2617.662 E(ANGL)=1870.523 | | E(DIHE)=671.949 E(IMPR)=190.519 E(VDW )=533.376 E(ELEC)=-14500.561 | | E(HARM)=1898.814 E(CDIH)=10.151 E(NCS )=0.000 E(NOE )=27.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1168.846 E(kin)=6536.130 temperature=463.486 | | Etotal =-7704.976 grad(E)=36.491 E(BOND)=2369.916 E(ANGL)=1706.401 | | E(DIHE)=665.239 E(IMPR)=173.603 E(VDW )=636.805 E(ELEC)=-14739.659 | | E(HARM)=1440.989 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=30.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1052.291 E(kin)=238.439 temperature=16.908 | | Etotal =948.143 grad(E)=1.668 E(BOND)=163.874 E(ANGL)=125.054 | | E(DIHE)=5.064 E(IMPR)=8.612 E(VDW )=77.363 E(ELEC)=142.026 | | E(HARM)=660.941 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=152.651 E(kin)=7057.509 temperature=500.458 | | Etotal =-6904.859 grad(E)=38.571 E(BOND)=2572.229 E(ANGL)=1947.132 | | E(DIHE)=666.552 E(IMPR)=183.251 E(VDW )=729.908 E(ELEC)=-14767.143 | | E(HARM)=1723.490 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=28.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=212.792 E(kin)=7063.754 temperature=500.901 | | Etotal =-6850.962 grad(E)=38.374 E(BOND)=2583.198 E(ANGL)=1875.189 | | E(DIHE)=663.787 E(IMPR)=183.577 E(VDW )=599.401 E(ELEC)=-14533.291 | | E(HARM)=1739.643 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=25.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.025 E(kin)=82.361 temperature=5.840 | | Etotal =96.706 grad(E)=0.651 E(BOND)=70.264 E(ANGL)=61.899 | | E(DIHE)=4.823 E(IMPR)=5.060 E(VDW )=57.242 E(ELEC)=90.433 | | E(HARM)=55.091 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=7.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-478.027 E(kin)=6799.942 temperature=482.194 | | Etotal =-7277.969 grad(E)=37.433 E(BOND)=2476.557 E(ANGL)=1790.795 | | E(DIHE)=664.513 E(IMPR)=178.590 E(VDW )=618.103 E(ELEC)=-14636.475 | | E(HARM)=1590.316 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=28.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1015.872 E(kin)=318.457 temperature=22.582 | | Etotal =797.809 grad(E)=1.578 E(BOND)=165.131 E(ANGL)=129.835 | | E(DIHE)=4.998 E(IMPR)=8.646 E(VDW )=70.573 E(ELEC)=157.550 | | E(HARM)=492.176 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=59.517 E(kin)=7006.577 temperature=496.846 | | Etotal =-6947.060 grad(E)=38.215 E(BOND)=2532.509 E(ANGL)=1868.573 | | E(DIHE)=670.337 E(IMPR)=170.187 E(VDW )=607.746 E(ELEC)=-14529.224 | | E(HARM)=1685.717 E(CDIH)=18.311 E(NCS )=0.000 E(NOE )=28.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=88.689 E(kin)=7064.423 temperature=500.948 | | Etotal =-6975.734 grad(E)=38.121 E(BOND)=2558.288 E(ANGL)=1835.992 | | E(DIHE)=668.581 E(IMPR)=172.786 E(VDW )=685.969 E(ELEC)=-14610.077 | | E(HARM)=1675.499 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=23.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.503 E(kin)=66.058 temperature=4.684 | | Etotal =67.792 grad(E)=0.514 E(BOND)=55.384 E(ANGL)=60.420 | | E(DIHE)=6.435 E(IMPR)=9.164 E(VDW )=64.668 E(ELEC)=82.935 | | E(HARM)=37.741 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=2.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-289.122 E(kin)=6888.103 temperature=488.445 | | Etotal =-7177.224 grad(E)=37.662 E(BOND)=2503.801 E(ANGL)=1805.861 | | E(DIHE)=665.869 E(IMPR)=176.655 E(VDW )=640.725 E(ELEC)=-14627.676 | | E(HARM)=1618.710 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=26.606 | | 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 150 steps ----------------------- | E(kin)+E(total)=871.595 E(kin)=290.876 temperature=20.626 | | Etotal =667.955 grad(E)=1.361 E(BOND)=143.825 E(ANGL)=113.618 | | E(DIHE)=5.842 E(IMPR)=9.237 E(VDW )=75.749 E(ELEC)=137.824 | | E(HARM)=404.449 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=6.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27.365 E(kin)=7251.394 temperature=514.207 | | Etotal =-7224.029 grad(E)=36.644 E(BOND)=2386.566 E(ANGL)=1849.985 | | E(DIHE)=673.815 E(IMPR)=176.907 E(VDW )=631.427 E(ELEC)=-14563.857 | | E(HARM)=1580.258 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=29.888 | | 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 50 steps ----------------------------- | E(kin)+E(total)=101.015 E(kin)=7060.989 temperature=500.705 | | Etotal =-6959.973 grad(E)=38.016 E(BOND)=2541.434 E(ANGL)=1855.463 | | E(DIHE)=672.794 E(IMPR)=180.674 E(VDW )=613.248 E(ELEC)=-14550.009 | | E(HARM)=1680.785 E(CDIH)=14.267 E(NCS )=0.000 E(NOE )=31.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.390 E(kin)=77.493 temperature=5.495 | | Etotal =92.156 grad(E)=0.524 E(BOND)=64.547 E(ANGL)=44.874 | | E(DIHE)=3.670 E(IMPR)=4.683 E(VDW )=18.925 E(ELEC)=53.931 | | E(HARM)=48.288 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=6.618 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-191.587 E(kin)=6931.324 temperature=491.510 | | Etotal =-7122.912 grad(E)=37.751 E(BOND)=2513.209 E(ANGL)=1818.261 | | E(DIHE)=667.600 E(IMPR)=177.660 E(VDW )=633.856 E(ELEC)=-14608.259 | | E(HARM)=1634.229 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=27.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=773.801 E(kin)=265.636 temperature=18.837 | | Etotal =587.874 grad(E)=1.217 E(BOND)=129.697 E(ANGL)=103.182 | | E(DIHE)=6.161 E(IMPR)=8.515 E(VDW )=67.339 E(ELEC)=126.905 | | E(HARM)=352.122 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 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] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.06356 0.04144 0.00724 ang. mom. [amu A/ps] : 135549.56650 42045.38294 -42410.76079 kin. ener. [Kcal/mol] : 1.64227 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: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4731 SELRPN: 0 atoms have been selected out of 4731 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.06870 0.00225 -0.03396 ang. mom. [amu A/ps] :-128025.07761 38249.47078 -90814.44308 kin. ener. [Kcal/mol] : 1.66170 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 12451 exclusions, 4287 interactions(1-4) and 8164 GB exclusions NBONDS: found 462788 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)=-438.414 E(kin)=7018.242 temperature=497.674 | | Etotal =-7456.656 grad(E)=36.218 E(BOND)=2386.566 E(ANGL)=1849.985 | | E(DIHE)=2021.446 E(IMPR)=176.907 E(VDW )=631.427 E(ELEC)=-14563.857 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=29.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-193.126 E(kin)=7122.889 temperature=505.094 | | Etotal =-7316.014 grad(E)=37.000 E(BOND)=2353.979 E(ANGL)=2074.207 | | E(DIHE)=1696.758 E(IMPR)=200.461 E(VDW )=423.327 E(ELEC)=-14124.527 | | E(HARM)=0.000 E(CDIH)=21.694 E(NCS )=0.000 E(NOE )=38.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-215.447 E(kin)=7024.663 temperature=498.129 | | Etotal =-7240.110 grad(E)=36.942 E(BOND)=2413.986 E(ANGL)=1963.989 | | E(DIHE)=1821.905 E(IMPR)=204.223 E(VDW )=596.727 E(ELEC)=-14285.583 | | E(HARM)=0.000 E(CDIH)=16.830 E(NCS )=0.000 E(NOE )=27.812 | | 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)=127.280 E(kin)=85.951 temperature=6.095 | | Etotal =127.236 grad(E)=0.328 E(BOND)=61.028 E(ANGL)=65.563 | | E(DIHE)=85.995 E(IMPR)=9.269 E(VDW )=94.161 E(ELEC)=171.163 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-419.055 E(kin)=7049.107 temperature=499.862 | | Etotal =-7468.162 grad(E)=36.956 E(BOND)=2390.861 E(ANGL)=2047.979 | | E(DIHE)=1617.920 E(IMPR)=219.134 E(VDW )=335.127 E(ELEC)=-14136.621 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=38.854 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-343.506 E(kin)=7077.833 temperature=501.899 | | Etotal =-7421.338 grad(E)=36.787 E(BOND)=2376.756 E(ANGL)=2039.725 | | E(DIHE)=1651.682 E(IMPR)=202.949 E(VDW )=362.131 E(ELEC)=-14111.873 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=36.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.840 E(kin)=53.288 temperature=3.779 | | Etotal =65.471 grad(E)=0.309 E(BOND)=60.400 E(ANGL)=54.466 | | E(DIHE)=16.234 E(IMPR)=8.391 E(VDW )=53.780 E(ELEC)=38.376 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-279.476 E(kin)=7051.248 temperature=500.014 | | Etotal =-7330.724 grad(E)=36.864 E(BOND)=2395.371 E(ANGL)=2001.857 | | E(DIHE)=1736.794 E(IMPR)=203.586 E(VDW )=479.429 E(ELEC)=-14198.728 | | E(HARM)=0.000 E(CDIH)=18.654 E(NCS )=0.000 E(NOE )=32.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.029 E(kin)=76.291 temperature=5.410 | | Etotal =135.826 grad(E)=0.328 E(BOND)=63.504 E(ANGL)=71.179 | | E(DIHE)=105.230 E(IMPR)=8.864 E(VDW )=140.136 E(ELEC)=151.422 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=6.491 | | 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 465640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-767.889 E(kin)=7045.388 temperature=499.598 | | Etotal =-7813.277 grad(E)=36.627 E(BOND)=2346.082 E(ANGL)=2045.465 | | E(DIHE)=1592.455 E(IMPR)=216.733 E(VDW )=503.032 E(ELEC)=-14571.666 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=38.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-626.503 E(kin)=7094.121 temperature=503.054 | | Etotal =-7720.624 grad(E)=36.380 E(BOND)=2341.436 E(ANGL)=2046.605 | | E(DIHE)=1605.569 E(IMPR)=208.477 E(VDW )=408.160 E(ELEC)=-14386.710 | | E(HARM)=0.000 E(CDIH)=16.477 E(NCS )=0.000 E(NOE )=39.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.884 E(kin)=45.014 temperature=3.192 | | Etotal =114.088 grad(E)=0.254 E(BOND)=53.698 E(ANGL)=34.473 | | E(DIHE)=9.419 E(IMPR)=9.678 E(VDW )=47.454 E(ELEC)=131.065 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-395.152 E(kin)=7065.539 temperature=501.027 | | Etotal =-7460.691 grad(E)=36.703 E(BOND)=2377.393 E(ANGL)=2016.773 | | E(DIHE)=1693.052 E(IMPR)=205.216 E(VDW )=455.673 E(ELEC)=-14261.389 | | E(HARM)=0.000 E(CDIH)=17.928 E(NCS )=0.000 E(NOE )=34.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.891 E(kin)=70.456 temperature=4.996 | | Etotal =224.545 grad(E)=0.381 E(BOND)=65.545 E(ANGL)=64.952 | | E(DIHE)=106.012 E(IMPR)=9.430 E(VDW )=122.358 E(ELEC)=169.896 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=6.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-931.279 E(kin)=7139.918 temperature=506.302 | | Etotal =-8071.197 grad(E)=35.770 E(BOND)=2261.772 E(ANGL)=2027.497 | | E(DIHE)=1573.374 E(IMPR)=226.901 E(VDW )=448.219 E(ELEC)=-14678.275 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=53.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-861.915 E(kin)=7072.732 temperature=501.537 | | Etotal =-7934.648 grad(E)=36.070 E(BOND)=2312.810 E(ANGL)=2049.665 | | E(DIHE)=1593.255 E(IMPR)=223.814 E(VDW )=496.699 E(ELEC)=-14666.215 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=39.301 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.289 E(kin)=52.143 temperature=3.698 | | Etotal =81.486 grad(E)=0.426 E(BOND)=55.451 E(ANGL)=41.706 | | E(DIHE)=14.710 E(IMPR)=4.679 E(VDW )=17.566 E(ELEC)=42.710 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=8.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-511.843 E(kin)=7067.337 temperature=501.155 | | Etotal =-7579.180 grad(E)=36.545 E(BOND)=2361.247 E(ANGL)=2024.996 | | E(DIHE)=1668.103 E(IMPR)=209.866 E(VDW )=465.929 E(ELEC)=-14362.595 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=35.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.113 E(kin)=66.426 temperature=4.710 | | Etotal =285.647 grad(E)=0.479 E(BOND)=69.086 E(ANGL)=61.659 | | E(DIHE)=101.737 E(IMPR)=11.705 E(VDW )=107.802 E(ELEC)=229.854 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=7.404 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1081.372 E(kin)=7107.285 temperature=503.988 | | Etotal =-8188.657 grad(E)=35.895 E(BOND)=2254.236 E(ANGL)=2007.450 | | E(DIHE)=1560.084 E(IMPR)=241.451 E(VDW )=489.737 E(ELEC)=-14776.438 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=22.450 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1034.115 E(kin)=7068.895 temperature=501.265 | | Etotal =-8103.010 grad(E)=35.862 E(BOND)=2296.242 E(ANGL)=2015.329 | | E(DIHE)=1568.582 E(IMPR)=234.667 E(VDW )=451.746 E(ELEC)=-14724.802 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=38.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.028 E(kin)=32.115 temperature=2.277 | | Etotal =41.447 grad(E)=0.222 E(BOND)=39.720 E(ANGL)=36.496 | | E(DIHE)=4.900 E(IMPR)=11.252 E(VDW )=46.942 E(ELEC)=44.892 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=9.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-616.297 E(kin)=7067.649 temperature=501.177 | | Etotal =-7683.946 grad(E)=36.408 E(BOND)=2348.246 E(ANGL)=2023.063 | | E(DIHE)=1648.199 E(IMPR)=214.826 E(VDW )=463.093 E(ELEC)=-14435.036 | | E(HARM)=0.000 E(CDIH)=17.348 E(NCS )=0.000 E(NOE )=36.317 | | 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 250 steps ----------------------- | E(kin)+E(total)=319.101 E(kin)=61.128 temperature=4.335 | | Etotal =330.942 grad(E)=0.518 E(BOND)=69.353 E(ANGL)=57.643 | | E(DIHE)=99.347 E(IMPR)=15.276 E(VDW )=98.843 E(ELEC)=252.310 | | E(HARM)=0.000 E(CDIH)=5.211 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 | ------------------------------------------------------------------------------- NBONDS: found 481954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1221.857 E(kin)=7033.333 temperature=498.744 | | Etotal =-8255.190 grad(E)=35.760 E(BOND)=2269.510 E(ANGL)=1977.934 | | E(DIHE)=1559.948 E(IMPR)=233.363 E(VDW )=474.670 E(ELEC)=-14840.059 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=55.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1188.754 E(kin)=7066.001 temperature=501.060 | | Etotal =-8254.756 grad(E)=35.723 E(BOND)=2282.112 E(ANGL)=2023.819 | | E(DIHE)=1551.673 E(IMPR)=238.572 E(VDW )=412.826 E(ELEC)=-14822.328 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=42.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.654 E(kin)=43.855 temperature=3.110 | | Etotal =47.042 grad(E)=0.293 E(BOND)=42.123 E(ANGL)=29.254 | | E(DIHE)=12.319 E(IMPR)=12.264 E(VDW )=25.734 E(ELEC)=37.425 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=11.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-711.707 E(kin)=7067.374 temperature=501.158 | | Etotal =-7779.081 grad(E)=36.294 E(BOND)=2337.224 E(ANGL)=2023.189 | | E(DIHE)=1632.111 E(IMPR)=218.784 E(VDW )=454.715 E(ELEC)=-14499.585 | | E(HARM)=0.000 E(CDIH)=17.186 E(NCS )=0.000 E(NOE )=37.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=361.412 E(kin)=58.607 temperature=4.156 | | Etotal =369.988 grad(E)=0.550 E(BOND)=70.082 E(ANGL)=53.960 | | E(DIHE)=97.694 E(IMPR)=17.258 E(VDW )=92.752 E(ELEC)=272.243 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=8.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1276.632 E(kin)=7007.155 temperature=496.887 | | Etotal =-8283.787 grad(E)=35.725 E(BOND)=2321.543 E(ANGL)=2048.965 | | E(DIHE)=1539.185 E(IMPR)=260.523 E(VDW )=505.595 E(ELEC)=-15015.980 | | E(HARM)=0.000 E(CDIH)=27.642 E(NCS )=0.000 E(NOE )=28.742 | | 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)=-1306.083 E(kin)=7057.050 temperature=500.425 | | Etotal =-8363.133 grad(E)=35.618 E(BOND)=2280.999 E(ANGL)=1975.638 | | E(DIHE)=1540.752 E(IMPR)=237.670 E(VDW )=501.758 E(ELEC)=-14957.324 | | E(HARM)=0.000 E(CDIH)=19.060 E(NCS )=0.000 E(NOE )=38.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.906 E(kin)=46.566 temperature=3.302 | | Etotal =59.465 grad(E)=0.158 E(BOND)=45.341 E(ANGL)=38.116 | | E(DIHE)=6.833 E(IMPR)=12.545 E(VDW )=40.741 E(ELEC)=53.327 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.329 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-796.618 E(kin)=7065.899 temperature=501.053 | | Etotal =-7862.517 grad(E)=36.197 E(BOND)=2329.192 E(ANGL)=2016.396 | | E(DIHE)=1619.060 E(IMPR)=221.482 E(VDW )=461.435 E(ELEC)=-14564.976 | | E(HARM)=0.000 E(CDIH)=17.454 E(NCS )=0.000 E(NOE )=37.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=394.465 E(kin)=57.157 temperature=4.053 | | Etotal =399.512 grad(E)=0.565 E(BOND)=69.933 E(ANGL)=54.591 | | E(DIHE)=95.966 E(IMPR)=17.929 E(VDW )=88.781 E(ELEC)=299.317 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1249.631 E(kin)=7116.802 temperature=504.663 | | Etotal =-8366.433 grad(E)=35.238 E(BOND)=2343.325 E(ANGL)=2030.228 | | E(DIHE)=1547.710 E(IMPR)=231.719 E(VDW )=447.076 E(ELEC)=-15017.604 | | E(HARM)=0.000 E(CDIH)=22.364 E(NCS )=0.000 E(NOE )=28.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1271.318 E(kin)=7049.494 temperature=499.890 | | Etotal =-8320.812 grad(E)=35.645 E(BOND)=2288.729 E(ANGL)=2046.106 | | E(DIHE)=1540.209 E(IMPR)=248.586 E(VDW )=489.010 E(ELEC)=-14987.511 | | E(HARM)=0.000 E(CDIH)=19.660 E(NCS )=0.000 E(NOE )=34.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.943 E(kin)=49.861 temperature=3.536 | | Etotal =52.923 grad(E)=0.369 E(BOND)=40.418 E(ANGL)=31.253 | | E(DIHE)=12.083 E(IMPR)=11.685 E(VDW )=19.982 E(ELEC)=31.414 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-855.955 E(kin)=7063.849 temperature=500.908 | | Etotal =-7919.804 grad(E)=36.128 E(BOND)=2324.134 E(ANGL)=2020.110 | | E(DIHE)=1609.203 E(IMPR)=224.870 E(VDW )=464.882 E(ELEC)=-14617.793 | | E(HARM)=0.000 E(CDIH)=17.729 E(NCS )=0.000 E(NOE )=37.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=401.060 E(kin)=56.558 temperature=4.011 | | Etotal =403.709 grad(E)=0.574 E(BOND)=68.283 E(ANGL)=53.163 | | E(DIHE)=93.576 E(IMPR)=19.460 E(VDW )=83.844 E(ELEC)=313.117 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=8.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1440.290 E(kin)=7157.371 temperature=507.539 | | Etotal =-8597.661 grad(E)=35.017 E(BOND)=2285.559 E(ANGL)=1956.337 | | E(DIHE)=1516.699 E(IMPR)=221.618 E(VDW )=375.220 E(ELEC)=-15005.540 | | E(HARM)=0.000 E(CDIH)=19.044 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1358.383 E(kin)=7076.209 temperature=501.784 | | Etotal =-8434.592 grad(E)=35.456 E(BOND)=2260.278 E(ANGL)=1999.678 | | E(DIHE)=1532.710 E(IMPR)=231.828 E(VDW )=416.025 E(ELEC)=-14930.488 | | E(HARM)=0.000 E(CDIH)=22.378 E(NCS )=0.000 E(NOE )=32.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.154 E(kin)=40.136 temperature=2.846 | | Etotal =52.962 grad(E)=0.271 E(BOND)=48.308 E(ANGL)=36.172 | | E(DIHE)=8.336 E(IMPR)=11.630 E(VDW )=31.324 E(ELEC)=38.313 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-911.781 E(kin)=7065.222 temperature=501.005 | | Etotal =-7977.003 grad(E)=36.054 E(BOND)=2317.039 E(ANGL)=2017.840 | | E(DIHE)=1600.704 E(IMPR)=225.643 E(VDW )=459.454 E(ELEC)=-14652.537 | | E(HARM)=0.000 E(CDIH)=18.246 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=409.996 E(kin)=55.113 temperature=3.908 | | Etotal =413.953 grad(E)=0.588 E(BOND)=69.329 E(ANGL)=51.950 | | E(DIHE)=91.483 E(IMPR)=18.879 E(VDW )=81.201 E(ELEC)=311.399 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=7.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1438.059 E(kin)=7002.600 temperature=496.564 | | Etotal =-8440.659 grad(E)=35.289 E(BOND)=2293.391 E(ANGL)=2023.415 | | E(DIHE)=1534.728 E(IMPR)=251.703 E(VDW )=391.775 E(ELEC)=-14975.457 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=23.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1433.395 E(kin)=7047.312 temperature=499.735 | | Etotal =-8480.707 grad(E)=35.432 E(BOND)=2246.965 E(ANGL)=1996.377 | | E(DIHE)=1526.782 E(IMPR)=230.946 E(VDW )=403.008 E(ELEC)=-14940.921 | | E(HARM)=0.000 E(CDIH)=20.792 E(NCS )=0.000 E(NOE )=35.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.398 E(kin)=53.290 temperature=3.779 | | Etotal =56.520 grad(E)=0.311 E(BOND)=34.278 E(ANGL)=31.893 | | E(DIHE)=5.663 E(IMPR)=8.532 E(VDW )=18.119 E(ELEC)=38.803 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-963.942 E(kin)=7063.431 temperature=500.878 | | Etotal =-8027.373 grad(E)=35.992 E(BOND)=2310.031 E(ANGL)=2015.693 | | E(DIHE)=1593.312 E(IMPR)=226.173 E(VDW )=453.809 E(ELEC)=-14681.375 | | E(HARM)=0.000 E(CDIH)=18.501 E(NCS )=0.000 E(NOE )=36.483 | | 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 500 steps ----------------------- | E(kin)+E(total)=419.365 E(kin)=55.195 temperature=3.914 | | Etotal =421.160 grad(E)=0.596 E(BOND)=69.895 E(ANGL)=50.716 | | E(DIHE)=89.595 E(IMPR)=18.182 E(VDW )=79.081 E(ELEC)=308.071 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=7.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1519.778 E(kin)=7020.290 temperature=497.819 | | Etotal =-8540.068 grad(E)=35.628 E(BOND)=2329.020 E(ANGL)=2001.211 | | E(DIHE)=1535.384 E(IMPR)=241.094 E(VDW )=427.622 E(ELEC)=-15131.988 | | E(HARM)=0.000 E(CDIH)=17.061 E(NCS )=0.000 E(NOE )=40.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1448.545 E(kin)=7062.420 temperature=500.806 | | Etotal =-8510.965 grad(E)=35.399 E(BOND)=2255.195 E(ANGL)=2027.816 | | E(DIHE)=1537.930 E(IMPR)=246.813 E(VDW )=414.583 E(ELEC)=-15047.964 | | E(HARM)=0.000 E(CDIH)=16.953 E(NCS )=0.000 E(NOE )=37.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.307 E(kin)=39.680 temperature=2.814 | | Etotal =54.168 grad(E)=0.156 E(BOND)=40.874 E(ANGL)=27.592 | | E(DIHE)=4.771 E(IMPR)=6.658 E(VDW )=27.510 E(ELEC)=65.577 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=4.778 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1007.997 E(kin)=7063.339 temperature=500.871 | | Etotal =-8071.336 grad(E)=35.938 E(BOND)=2305.046 E(ANGL)=2016.795 | | E(DIHE)=1588.277 E(IMPR)=228.050 E(VDW )=450.243 E(ELEC)=-14714.702 | | E(HARM)=0.000 E(CDIH)=18.360 E(NCS )=0.000 E(NOE )=36.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=423.557 E(kin)=53.970 temperature=3.827 | | Etotal =425.258 grad(E)=0.596 E(BOND)=69.581 E(ANGL)=49.190 | | E(DIHE)=86.908 E(IMPR)=18.433 E(VDW )=76.689 E(ELEC)=312.693 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=7.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1428.531 E(kin)=7044.330 temperature=499.523 | | Etotal =-8472.861 grad(E)=35.088 E(BOND)=2202.560 E(ANGL)=2037.526 | | E(DIHE)=1529.519 E(IMPR)=218.704 E(VDW )=394.439 E(ELEC)=-14914.001 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=39.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1518.698 E(kin)=7039.607 temperature=499.189 | | Etotal =-8558.305 grad(E)=35.266 E(BOND)=2229.314 E(ANGL)=2005.015 | | E(DIHE)=1528.603 E(IMPR)=233.604 E(VDW )=346.851 E(ELEC)=-14955.206 | | E(HARM)=0.000 E(CDIH)=19.766 E(NCS )=0.000 E(NOE )=33.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.259 E(kin)=41.106 temperature=2.915 | | Etotal =60.774 grad(E)=0.230 E(BOND)=48.725 E(ANGL)=25.433 | | E(DIHE)=10.895 E(IMPR)=15.823 E(VDW )=39.283 E(ELEC)=71.137 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=6.067 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1050.555 E(kin)=7061.361 temperature=500.731 | | Etotal =-8111.917 grad(E)=35.882 E(BOND)=2298.735 E(ANGL)=2015.814 | | E(DIHE)=1583.304 E(IMPR)=228.512 E(VDW )=441.627 E(ELEC)=-14734.744 | | E(HARM)=0.000 E(CDIH)=18.477 E(NCS )=0.000 E(NOE )=36.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=429.502 E(kin)=53.422 temperature=3.788 | | Etotal =429.182 grad(E)=0.603 E(BOND)=71.232 E(ANGL)=47.776 | | E(DIHE)=84.886 E(IMPR)=18.294 E(VDW )=79.601 E(ELEC)=307.358 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=7.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1546.573 E(kin)=7041.036 temperature=499.290 | | Etotal =-8587.609 grad(E)=35.258 E(BOND)=2212.188 E(ANGL)=2022.287 | | E(DIHE)=1525.563 E(IMPR)=247.006 E(VDW )=373.818 E(ELEC)=-15025.067 | | E(HARM)=0.000 E(CDIH)=23.462 E(NCS )=0.000 E(NOE )=33.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1474.822 E(kin)=7065.340 temperature=501.013 | | Etotal =-8540.162 grad(E)=35.354 E(BOND)=2244.365 E(ANGL)=2014.910 | | E(DIHE)=1533.847 E(IMPR)=234.971 E(VDW )=324.571 E(ELEC)=-14945.547 | | E(HARM)=0.000 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=33.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.948 E(kin)=46.103 temperature=3.269 | | Etotal =81.195 grad(E)=0.220 E(BOND)=48.634 E(ANGL)=28.718 | | E(DIHE)=7.285 E(IMPR)=9.471 E(VDW )=38.556 E(ELEC)=59.263 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1083.191 E(kin)=7061.667 temperature=500.753 | | Etotal =-8144.859 grad(E)=35.841 E(BOND)=2294.553 E(ANGL)=2015.744 | | E(DIHE)=1579.500 E(IMPR)=229.009 E(VDW )=432.623 E(ELEC)=-14750.959 | | E(HARM)=0.000 E(CDIH)=18.534 E(NCS )=0.000 E(NOE )=36.138 | | 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 650 steps ----------------------- | E(kin)+E(total)=428.286 E(kin)=52.905 temperature=3.752 | | Etotal =428.436 grad(E)=0.600 E(BOND)=71.243 E(ANGL)=46.588 | | E(DIHE)=82.638 E(IMPR)=17.855 E(VDW )=83.284 E(ELEC)=301.044 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=7.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1535.261 E(kin)=7052.341 temperature=500.091 | | Etotal =-8587.601 grad(E)=35.626 E(BOND)=2232.783 E(ANGL)=2015.967 | | E(DIHE)=1500.388 E(IMPR)=223.771 E(VDW )=388.230 E(ELEC)=-15011.659 | | E(HARM)=0.000 E(CDIH)=19.495 E(NCS )=0.000 E(NOE )=43.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.183 E(kin)=7051.952 temperature=500.064 | | Etotal =-8573.135 grad(E)=35.336 E(BOND)=2233.921 E(ANGL)=2005.048 | | E(DIHE)=1523.483 E(IMPR)=233.613 E(VDW )=370.163 E(ELEC)=-14989.290 | | E(HARM)=0.000 E(CDIH)=16.630 E(NCS )=0.000 E(NOE )=33.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.965 E(kin)=46.819 temperature=3.320 | | Etotal =50.583 grad(E)=0.234 E(BOND)=53.893 E(ANGL)=30.213 | | E(DIHE)=8.894 E(IMPR)=7.483 E(VDW )=19.370 E(ELEC)=39.843 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=4.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1114.476 E(kin)=7060.973 temperature=500.704 | | Etotal =-8175.450 grad(E)=35.805 E(BOND)=2290.222 E(ANGL)=2014.980 | | E(DIHE)=1575.499 E(IMPR)=229.338 E(VDW )=428.161 E(ELEC)=-14767.983 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=35.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=427.896 E(kin)=52.554 temperature=3.727 | | Etotal =427.544 grad(E)=0.596 E(BOND)=71.863 E(ANGL)=45.697 | | E(DIHE)=80.963 E(IMPR)=17.362 E(VDW )=82.014 E(ELEC)=296.707 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1736.019 E(kin)=7074.335 temperature=501.651 | | Etotal =-8810.354 grad(E)=35.065 E(BOND)=2198.569 E(ANGL)=2018.192 | | E(DIHE)=1517.062 E(IMPR)=237.139 E(VDW )=440.428 E(ELEC)=-15269.181 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1651.430 E(kin)=7075.659 temperature=501.745 | | Etotal =-8727.089 grad(E)=35.094 E(BOND)=2219.251 E(ANGL)=1993.379 | | E(DIHE)=1516.703 E(IMPR)=229.818 E(VDW )=454.469 E(ELEC)=-15201.878 | | E(HARM)=0.000 E(CDIH)=20.131 E(NCS )=0.000 E(NOE )=41.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.488 E(kin)=40.060 temperature=2.841 | | Etotal =78.464 grad(E)=0.270 E(BOND)=39.694 E(ANGL)=23.828 | | E(DIHE)=8.214 E(IMPR)=4.241 E(VDW )=47.176 E(ELEC)=117.277 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=6.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1150.273 E(kin)=7061.953 temperature=500.773 | | Etotal =-8212.226 grad(E)=35.758 E(BOND)=2285.491 E(ANGL)=2013.540 | | E(DIHE)=1571.579 E(IMPR)=229.370 E(VDW )=429.915 E(ELEC)=-14796.909 | | E(HARM)=0.000 E(CDIH)=18.514 E(NCS )=0.000 E(NOE )=36.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=434.947 E(kin)=51.944 temperature=3.683 | | Etotal =435.836 grad(E)=0.606 E(BOND)=72.377 E(ANGL)=44.898 | | E(DIHE)=79.609 E(IMPR)=16.809 E(VDW )=80.432 E(ELEC)=307.892 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=7.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1727.619 E(kin)=7090.784 temperature=502.818 | | Etotal =-8818.403 grad(E)=34.800 E(BOND)=2165.707 E(ANGL)=1979.812 | | E(DIHE)=1490.830 E(IMPR)=217.354 E(VDW )=336.095 E(ELEC)=-15075.142 | | E(HARM)=0.000 E(CDIH)=20.947 E(NCS )=0.000 E(NOE )=45.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.656 E(kin)=7049.278 temperature=499.874 | | Etotal =-8786.934 grad(E)=34.966 E(BOND)=2204.184 E(ANGL)=1983.981 | | E(DIHE)=1514.763 E(IMPR)=240.173 E(VDW )=378.429 E(ELEC)=-15161.662 | | E(HARM)=0.000 E(CDIH)=16.749 E(NCS )=0.000 E(NOE )=36.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.573 E(kin)=40.424 temperature=2.867 | | Etotal =42.748 grad(E)=0.295 E(BOND)=38.951 E(ANGL)=28.648 | | E(DIHE)=13.139 E(IMPR)=8.422 E(VDW )=29.466 E(ELEC)=36.883 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=3.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1186.985 E(kin)=7061.160 temperature=500.717 | | Etotal =-8248.145 grad(E)=35.708 E(BOND)=2280.409 E(ANGL)=2011.693 | | E(DIHE)=1568.028 E(IMPR)=230.045 E(VDW )=426.697 E(ELEC)=-14819.706 | | E(HARM)=0.000 E(CDIH)=18.404 E(NCS )=0.000 E(NOE )=36.286 | | 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 800 steps ----------------------- | E(kin)+E(total)=444.509 E(kin)=51.391 temperature=3.644 | | Etotal =444.464 grad(E)=0.622 E(BOND)=73.439 E(ANGL)=44.636 | | E(DIHE)=78.367 E(IMPR)=16.618 E(VDW )=79.212 E(ELEC)=311.052 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1736.300 E(kin)=7042.171 temperature=499.370 | | Etotal =-8778.471 grad(E)=34.746 E(BOND)=2138.361 E(ANGL)=1987.561 | | E(DIHE)=1494.852 E(IMPR)=225.455 E(VDW )=340.747 E(ELEC)=-15012.493 | | E(HARM)=0.000 E(CDIH)=13.104 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.982 E(kin)=7051.124 temperature=500.005 | | Etotal =-8789.106 grad(E)=34.999 E(BOND)=2196.748 E(ANGL)=1989.652 | | E(DIHE)=1481.734 E(IMPR)=227.235 E(VDW )=302.388 E(ELEC)=-15040.760 | | E(HARM)=0.000 E(CDIH)=15.481 E(NCS )=0.000 E(NOE )=38.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.257 E(kin)=47.093 temperature=3.339 | | Etotal =51.999 grad(E)=0.373 E(BOND)=40.628 E(ANGL)=33.253 | | E(DIHE)=4.431 E(IMPR)=8.193 E(VDW )=30.805 E(ELEC)=35.399 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1219.396 E(kin)=7060.570 temperature=500.675 | | Etotal =-8279.966 grad(E)=35.666 E(BOND)=2275.488 E(ANGL)=2010.396 | | E(DIHE)=1562.952 E(IMPR)=229.880 E(VDW )=419.385 E(ELEC)=-14832.710 | | E(HARM)=0.000 E(CDIH)=18.232 E(NCS )=0.000 E(NOE )=36.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=450.342 E(kin)=51.203 temperature=3.631 | | Etotal =449.764 grad(E)=0.632 E(BOND)=74.569 E(ANGL)=44.352 | | E(DIHE)=78.700 E(IMPR)=16.257 E(VDW )=82.564 E(ELEC)=306.334 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1762.504 E(kin)=7076.802 temperature=501.826 | | Etotal =-8839.306 grad(E)=35.027 E(BOND)=2182.003 E(ANGL)=1995.041 | | E(DIHE)=1485.213 E(IMPR)=239.606 E(VDW )=210.205 E(ELEC)=-15030.869 | | E(HARM)=0.000 E(CDIH)=26.478 E(NCS )=0.000 E(NOE )=53.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.882 E(kin)=7056.256 temperature=500.369 | | Etotal =-8773.138 grad(E)=35.007 E(BOND)=2196.722 E(ANGL)=1993.796 | | E(DIHE)=1476.212 E(IMPR)=234.855 E(VDW )=342.762 E(ELEC)=-15076.159 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=40.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.235 E(kin)=47.993 temperature=3.403 | | Etotal =55.465 grad(E)=0.360 E(BOND)=42.285 E(ANGL)=35.754 | | E(DIHE)=9.970 E(IMPR)=9.134 E(VDW )=51.190 E(ELEC)=32.387 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=6.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1247.034 E(kin)=7060.330 temperature=500.658 | | Etotal =-8307.365 grad(E)=35.630 E(BOND)=2271.112 E(ANGL)=2009.474 | | E(DIHE)=1558.133 E(IMPR)=230.156 E(VDW )=415.128 E(ELEC)=-14846.235 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=36.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=452.285 E(kin)=51.040 temperature=3.619 | | Etotal =451.644 grad(E)=0.638 E(BOND)=75.343 E(ANGL)=44.083 | | E(DIHE)=79.056 E(IMPR)=15.986 E(VDW )=83.017 E(ELEC)=302.978 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=7.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1791.962 E(kin)=6988.905 temperature=495.593 | | Etotal =-8780.867 grad(E)=35.237 E(BOND)=2187.021 E(ANGL)=2005.970 | | E(DIHE)=1529.642 E(IMPR)=238.409 E(VDW )=261.515 E(ELEC)=-15056.007 | | E(HARM)=0.000 E(CDIH)=16.263 E(NCS )=0.000 E(NOE )=36.318 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1769.628 E(kin)=7052.647 temperature=500.113 | | Etotal =-8822.275 grad(E)=34.954 E(BOND)=2192.388 E(ANGL)=1986.208 | | E(DIHE)=1506.139 E(IMPR)=246.041 E(VDW )=261.778 E(ELEC)=-15067.690 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=34.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.926 E(kin)=45.987 temperature=3.261 | | Etotal =53.454 grad(E)=0.306 E(BOND)=40.001 E(ANGL)=35.671 | | E(DIHE)=13.338 E(IMPR)=10.673 E(VDW )=34.164 E(ELEC)=29.250 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=8.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1274.539 E(kin)=7059.926 temperature=500.629 | | Etotal =-8334.465 grad(E)=35.594 E(BOND)=2266.969 E(ANGL)=2008.249 | | E(DIHE)=1555.397 E(IMPR)=230.992 E(VDW )=407.057 E(ELEC)=-14857.890 | | E(HARM)=0.000 E(CDIH)=18.262 E(NCS )=0.000 E(NOE )=36.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=455.485 E(kin)=50.815 temperature=3.603 | | Etotal =454.551 grad(E)=0.643 E(BOND)=75.967 E(ANGL)=43.988 | | E(DIHE)=77.878 E(IMPR)=16.146 E(VDW )=88.108 E(ELEC)=299.089 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=7.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1732.132 E(kin)=7059.270 temperature=500.583 | | Etotal =-8791.402 grad(E)=35.145 E(BOND)=2163.638 E(ANGL)=1963.450 | | E(DIHE)=1522.930 E(IMPR)=221.444 E(VDW )=351.484 E(ELEC)=-15078.211 | | E(HARM)=0.000 E(CDIH)=26.869 E(NCS )=0.000 E(NOE )=36.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1729.558 E(kin)=7045.745 temperature=499.624 | | Etotal =-8775.302 grad(E)=35.103 E(BOND)=2201.552 E(ANGL)=1982.322 | | E(DIHE)=1532.363 E(IMPR)=221.978 E(VDW )=344.275 E(ELEC)=-15111.555 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=38.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.374 E(kin)=33.031 temperature=2.342 | | Etotal =28.767 grad(E)=0.180 E(BOND)=36.065 E(ANGL)=28.341 | | E(DIHE)=4.636 E(IMPR)=8.562 E(VDW )=28.381 E(ELEC)=34.476 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=3.406 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1297.290 E(kin)=7059.217 temperature=500.579 | | Etotal =-8356.507 grad(E)=35.570 E(BOND)=2263.698 E(ANGL)=2006.953 | | E(DIHE)=1554.245 E(IMPR)=230.542 E(VDW )=403.918 E(ELEC)=-14870.573 | | E(HARM)=0.000 E(CDIH)=18.134 E(NCS )=0.000 E(NOE )=36.577 | | 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 1000 steps ----------------------- | E(kin)+E(total)=454.908 E(kin)=50.172 temperature=3.558 | | Etotal =453.385 grad(E)=0.637 E(BOND)=75.834 E(ANGL)=43.707 | | E(DIHE)=76.079 E(IMPR)=15.974 E(VDW )=87.192 E(ELEC)=296.812 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1656.665 E(kin)=7053.818 temperature=500.196 | | Etotal =-8710.483 grad(E)=35.244 E(BOND)=2150.345 E(ANGL)=2029.093 | | E(DIHE)=1486.972 E(IMPR)=213.006 E(VDW )=251.328 E(ELEC)=-14890.333 | | E(HARM)=0.000 E(CDIH)=16.825 E(NCS )=0.000 E(NOE )=32.282 | | 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)=-1722.494 E(kin)=7041.610 temperature=499.331 | | Etotal =-8764.104 grad(E)=35.027 E(BOND)=2200.183 E(ANGL)=1989.447 | | E(DIHE)=1495.791 E(IMPR)=217.841 E(VDW )=286.905 E(ELEC)=-15006.019 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=35.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.073 E(kin)=43.049 temperature=3.053 | | Etotal =50.676 grad(E)=0.165 E(BOND)=34.582 E(ANGL)=28.047 | | E(DIHE)=11.606 E(IMPR)=4.248 E(VDW )=41.567 E(ELEC)=56.838 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=5.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1317.538 E(kin)=7058.378 temperature=500.520 | | Etotal =-8375.916 grad(E)=35.544 E(BOND)=2260.673 E(ANGL)=2006.119 | | E(DIHE)=1551.461 E(IMPR)=229.937 E(VDW )=398.346 E(ELEC)=-14877.023 | | E(HARM)=0.000 E(CDIH)=18.038 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 1050 steps ----------------------- | E(kin)+E(total)=453.124 E(kin)=49.996 temperature=3.545 | | Etotal =451.028 grad(E)=0.634 E(BOND)=75.610 E(ANGL)=43.252 | | E(DIHE)=75.325 E(IMPR)=15.849 E(VDW )=89.127 E(ELEC)=291.356 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1816.488 E(kin)=7040.262 temperature=499.235 | | Etotal =-8856.750 grad(E)=34.688 E(BOND)=2124.361 E(ANGL)=2011.338 | | E(DIHE)=1486.888 E(IMPR)=219.684 E(VDW )=215.777 E(ELEC)=-14947.486 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=27.156 | | 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)=-1759.407 E(kin)=7069.162 temperature=501.284 | | Etotal =-8828.569 grad(E)=34.942 E(BOND)=2191.782 E(ANGL)=1986.765 | | E(DIHE)=1493.965 E(IMPR)=214.288 E(VDW )=210.976 E(ELEC)=-14979.067 | | E(HARM)=0.000 E(CDIH)=17.234 E(NCS )=0.000 E(NOE )=35.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.076 E(kin)=42.192 temperature=2.992 | | Etotal =61.155 grad(E)=0.283 E(BOND)=41.582 E(ANGL)=24.364 | | E(DIHE)=7.522 E(IMPR)=2.912 E(VDW )=11.653 E(ELEC)=42.514 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1337.623 E(kin)=7058.869 temperature=500.554 | | Etotal =-8396.492 grad(E)=35.516 E(BOND)=2257.542 E(ANGL)=2005.240 | | E(DIHE)=1548.848 E(IMPR)=229.225 E(VDW )=389.829 E(ELEC)=-14881.661 | | E(HARM)=0.000 E(CDIH)=18.001 E(NCS )=0.000 E(NOE )=36.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=452.336 E(kin)=49.719 temperature=3.526 | | Etotal =450.821 grad(E)=0.635 E(BOND)=75.772 E(ANGL)=42.766 | | E(DIHE)=74.578 E(IMPR)=15.836 E(VDW )=95.456 E(ELEC)=285.594 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1790.588 E(kin)=7101.709 temperature=503.592 | | Etotal =-8892.297 grad(E)=34.588 E(BOND)=2157.832 E(ANGL)=2047.965 | | E(DIHE)=1462.195 E(IMPR)=237.875 E(VDW )=258.046 E(ELEC)=-15106.353 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=37.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.880 E(kin)=7050.164 temperature=499.937 | | Etotal =-8853.044 grad(E)=34.831 E(BOND)=2183.839 E(ANGL)=2016.036 | | E(DIHE)=1477.986 E(IMPR)=238.190 E(VDW )=233.609 E(ELEC)=-15052.327 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=35.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.642 E(kin)=44.999 temperature=3.191 | | Etotal =51.913 grad(E)=0.398 E(BOND)=45.566 E(ANGL)=35.651 | | E(DIHE)=9.238 E(IMPR)=12.968 E(VDW )=32.218 E(ELEC)=44.378 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=6.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1357.851 E(kin)=7058.490 temperature=500.528 | | Etotal =-8416.342 grad(E)=35.487 E(BOND)=2254.337 E(ANGL)=2005.709 | | E(DIHE)=1545.767 E(IMPR)=229.615 E(VDW )=383.037 E(ELEC)=-14889.082 | | E(HARM)=0.000 E(CDIH)=17.823 E(NCS )=0.000 E(NOE )=36.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=452.485 E(kin)=49.555 temperature=3.514 | | Etotal =450.765 grad(E)=0.642 E(BOND)=76.210 E(ANGL)=42.538 | | E(DIHE)=74.382 E(IMPR)=15.828 E(VDW )=98.873 E(ELEC)=281.628 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=7.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1733.585 E(kin)=7015.562 temperature=497.483 | | Etotal =-8749.147 grad(E)=34.984 E(BOND)=2223.312 E(ANGL)=2035.144 | | E(DIHE)=1460.075 E(IMPR)=247.534 E(VDW )=351.721 E(ELEC)=-15124.010 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=38.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1789.692 E(kin)=7042.911 temperature=499.423 | | Etotal =-8832.602 grad(E)=34.776 E(BOND)=2186.234 E(ANGL)=2019.276 | | E(DIHE)=1475.814 E(IMPR)=229.349 E(VDW )=302.631 E(ELEC)=-15100.198 | | E(HARM)=0.000 E(CDIH)=14.987 E(NCS )=0.000 E(NOE )=39.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.966 E(kin)=37.468 temperature=2.657 | | Etotal =53.991 grad(E)=0.295 E(BOND)=39.233 E(ANGL)=25.019 | | E(DIHE)=8.245 E(IMPR)=8.228 E(VDW )=28.684 E(ELEC)=29.678 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1375.845 E(kin)=7057.841 temperature=500.482 | | Etotal =-8433.686 grad(E)=35.457 E(BOND)=2251.500 E(ANGL)=2006.274 | | E(DIHE)=1542.852 E(IMPR)=229.604 E(VDW )=379.687 E(ELEC)=-14897.878 | | E(HARM)=0.000 E(CDIH)=17.705 E(NCS )=0.000 E(NOE )=36.571 | | 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 1200 steps ----------------------- | E(kin)+E(total)=451.339 E(kin)=49.209 temperature=3.489 | | Etotal =449.181 grad(E)=0.647 E(BOND)=76.258 E(ANGL)=42.042 | | E(DIHE)=74.164 E(IMPR)=15.586 E(VDW )=98.290 E(ELEC)=278.973 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=6.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1769.334 E(kin)=7044.216 temperature=499.515 | | Etotal =-8813.550 grad(E)=34.810 E(BOND)=2172.189 E(ANGL)=2027.686 | | E(DIHE)=1495.050 E(IMPR)=224.921 E(VDW )=232.041 E(ELEC)=-15031.732 | | E(HARM)=0.000 E(CDIH)=24.178 E(NCS )=0.000 E(NOE )=42.117 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1789.417 E(kin)=7054.809 temperature=500.266 | | Etotal =-8844.226 grad(E)=34.785 E(BOND)=2189.624 E(ANGL)=2016.423 | | E(DIHE)=1481.814 E(IMPR)=236.885 E(VDW )=272.808 E(ELEC)=-15097.608 | | E(HARM)=0.000 E(CDIH)=18.446 E(NCS )=0.000 E(NOE )=37.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.400 E(kin)=48.842 temperature=3.463 | | Etotal =50.001 grad(E)=0.237 E(BOND)=33.885 E(ANGL)=27.976 | | E(DIHE)=13.958 E(IMPR)=6.290 E(VDW )=44.834 E(ELEC)=52.361 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1392.388 E(kin)=7057.720 temperature=500.473 | | Etotal =-8450.107 grad(E)=35.430 E(BOND)=2249.025 E(ANGL)=2006.680 | | E(DIHE)=1540.411 E(IMPR)=229.895 E(VDW )=375.412 E(ELEC)=-14905.867 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=36.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=449.628 E(kin)=49.198 temperature=3.489 | | Etotal =447.509 grad(E)=0.649 E(BOND)=75.998 E(ANGL)=41.619 | | E(DIHE)=73.697 E(IMPR)=15.389 E(VDW )=98.962 E(ELEC)=276.323 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=6.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1756.888 E(kin)=7046.300 temperature=499.663 | | Etotal =-8803.188 grad(E)=35.199 E(BOND)=2262.188 E(ANGL)=2051.324 | | E(DIHE)=1453.111 E(IMPR)=233.168 E(VDW )=284.726 E(ELEC)=-15141.534 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=35.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.607 E(kin)=7051.347 temperature=500.021 | | Etotal =-8810.954 grad(E)=34.918 E(BOND)=2192.975 E(ANGL)=1980.861 | | E(DIHE)=1477.298 E(IMPR)=230.118 E(VDW )=246.578 E(ELEC)=-14993.269 | | E(HARM)=0.000 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=37.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.510 E(kin)=53.921 temperature=3.824 | | Etotal =59.214 grad(E)=0.290 E(BOND)=43.849 E(ANGL)=34.628 | | E(DIHE)=11.459 E(IMPR)=5.131 E(VDW )=45.757 E(ELEC)=46.386 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=3.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1406.512 E(kin)=7057.475 temperature=500.456 | | Etotal =-8463.986 grad(E)=35.411 E(BOND)=2246.869 E(ANGL)=2005.687 | | E(DIHE)=1537.983 E(IMPR)=229.904 E(VDW )=370.456 E(ELEC)=-14909.229 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=36.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=446.565 E(kin)=49.403 temperature=3.503 | | Etotal =444.424 grad(E)=0.646 E(BOND)=75.787 E(ANGL)=41.668 | | E(DIHE)=73.312 E(IMPR)=15.124 E(VDW )=100.555 E(ELEC)=271.630 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=6.742 | | 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 561616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1745.368 E(kin)=7097.603 temperature=503.301 | | Etotal =-8842.971 grad(E)=34.813 E(BOND)=2182.031 E(ANGL)=2009.949 | | E(DIHE)=1461.822 E(IMPR)=209.686 E(VDW )=181.041 E(ELEC)=-14945.319 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=42.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.092 E(kin)=7050.134 temperature=499.935 | | Etotal =-8819.226 grad(E)=34.986 E(BOND)=2207.275 E(ANGL)=2001.023 | | E(DIHE)=1461.563 E(IMPR)=222.848 E(VDW )=236.179 E(ELEC)=-15003.189 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=38.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.637 E(kin)=44.219 temperature=3.136 | | Etotal =48.045 grad(E)=0.407 E(BOND)=44.368 E(ANGL)=30.298 | | E(DIHE)=5.100 E(IMPR)=9.219 E(VDW )=43.493 E(ELEC)=71.280 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=3.816 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1419.940 E(kin)=7057.203 temperature=500.436 | | Etotal =-8477.143 grad(E)=35.395 E(BOND)=2245.402 E(ANGL)=2005.514 | | E(DIHE)=1535.153 E(IMPR)=229.643 E(VDW )=365.483 E(ELEC)=-14912.709 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=36.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=443.545 E(kin)=49.241 temperature=3.492 | | Etotal =441.343 grad(E)=0.644 E(BOND)=75.231 E(ANGL)=41.312 | | E(DIHE)=73.382 E(IMPR)=15.006 E(VDW )=102.225 E(ELEC)=267.495 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=6.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1640.332 E(kin)=7085.645 temperature=502.453 | | Etotal =-8725.977 grad(E)=35.102 E(BOND)=2212.517 E(ANGL)=2052.066 | | E(DIHE)=1460.779 E(IMPR)=229.213 E(VDW )=184.562 E(ELEC)=-14916.743 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=39.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1715.966 E(kin)=7038.173 temperature=499.087 | | Etotal =-8754.139 grad(E)=35.177 E(BOND)=2207.051 E(ANGL)=2014.304 | | E(DIHE)=1470.428 E(IMPR)=235.263 E(VDW )=184.368 E(ELEC)=-14920.352 | | E(HARM)=0.000 E(CDIH)=17.614 E(NCS )=0.000 E(NOE )=37.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.422 E(kin)=43.355 temperature=3.074 | | Etotal =62.151 grad(E)=0.339 E(BOND)=46.687 E(ANGL)=41.447 | | E(DIHE)=5.705 E(IMPR)=11.275 E(VDW )=9.191 E(ELEC)=37.120 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1430.513 E(kin)=7056.523 temperature=500.388 | | Etotal =-8487.036 grad(E)=35.387 E(BOND)=2244.033 E(ANGL)=2005.828 | | E(DIHE)=1532.841 E(IMPR)=229.843 E(VDW )=359.015 E(ELEC)=-14912.982 | | E(HARM)=0.000 E(CDIH)=17.675 E(NCS )=0.000 E(NOE )=36.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=439.073 E(kin)=49.170 temperature=3.487 | | Etotal =436.586 grad(E)=0.637 E(BOND)=74.740 E(ANGL)=41.349 | | E(DIHE)=73.061 E(IMPR)=14.925 E(VDW )=105.874 E(ELEC)=262.772 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=6.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1826.218 E(kin)=7129.121 temperature=505.536 | | Etotal =-8955.339 grad(E)=34.657 E(BOND)=2179.706 E(ANGL)=1927.549 | | E(DIHE)=1485.654 E(IMPR)=229.817 E(VDW )=261.423 E(ELEC)=-15095.500 | | E(HARM)=0.000 E(CDIH)=14.417 E(NCS )=0.000 E(NOE )=41.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.044 E(kin)=7074.606 temperature=501.670 | | Etotal =-8855.650 grad(E)=35.056 E(BOND)=2202.782 E(ANGL)=2009.676 | | E(DIHE)=1465.238 E(IMPR)=229.121 E(VDW )=205.117 E(ELEC)=-15021.382 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=37.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.258 E(kin)=48.214 temperature=3.419 | | Etotal =72.753 grad(E)=0.293 E(BOND)=39.015 E(ANGL)=38.499 | | E(DIHE)=6.562 E(IMPR)=4.606 E(VDW )=23.463 E(ELEC)=53.856 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1442.600 E(kin)=7057.147 temperature=500.432 | | Etotal =-8499.747 grad(E)=35.376 E(BOND)=2242.610 E(ANGL)=2005.961 | | E(DIHE)=1530.510 E(IMPR)=229.818 E(VDW )=353.708 E(ELEC)=-14916.720 | | E(HARM)=0.000 E(CDIH)=17.616 E(NCS )=0.000 E(NOE )=36.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=436.364 E(kin)=49.248 temperature=3.492 | | Etotal =434.443 grad(E)=0.631 E(BOND)=74.180 E(ANGL)=41.260 | | E(DIHE)=72.853 E(IMPR)=14.691 E(VDW )=107.844 E(ELEC)=259.151 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=6.690 | | 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 563127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1856.049 E(kin)=7091.111 temperature=502.841 | | Etotal =-8947.160 grad(E)=34.871 E(BOND)=2215.433 E(ANGL)=1907.718 | | E(DIHE)=1513.273 E(IMPR)=215.411 E(VDW )=209.308 E(ELEC)=-15070.735 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=42.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1837.553 E(kin)=7054.649 temperature=500.255 | | Etotal =-8892.202 grad(E)=34.951 E(BOND)=2205.136 E(ANGL)=1948.628 | | E(DIHE)=1495.404 E(IMPR)=217.670 E(VDW )=254.316 E(ELEC)=-15073.722 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=43.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.036 E(kin)=49.393 temperature=3.503 | | Etotal =58.976 grad(E)=0.307 E(BOND)=40.650 E(ANGL)=32.387 | | E(DIHE)=11.285 E(IMPR)=5.729 E(VDW )=42.712 E(ELEC)=23.511 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1455.765 E(kin)=7057.063 temperature=500.426 | | Etotal =-8512.829 grad(E)=35.361 E(BOND)=2241.361 E(ANGL)=2004.050 | | E(DIHE)=1529.340 E(IMPR)=229.413 E(VDW )=350.395 E(ELEC)=-14921.953 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=36.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=434.898 E(kin)=49.254 temperature=3.493 | | Etotal =433.046 grad(E)=0.628 E(BOND)=73.618 E(ANGL)=42.268 | | E(DIHE)=71.935 E(IMPR)=14.645 E(VDW )=107.805 E(ELEC)=256.385 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1783.933 E(kin)=7066.192 temperature=501.074 | | Etotal =-8850.125 grad(E)=34.906 E(BOND)=2186.440 E(ANGL)=2022.990 | | E(DIHE)=1474.962 E(IMPR)=215.969 E(VDW )=243.226 E(ELEC)=-15032.681 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=28.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.433 E(kin)=7040.958 temperature=499.284 | | Etotal =-8861.392 grad(E)=34.974 E(BOND)=2195.252 E(ANGL)=1974.272 | | E(DIHE)=1487.056 E(IMPR)=220.036 E(VDW )=228.034 E(ELEC)=-15013.413 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=33.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.398 E(kin)=36.723 temperature=2.604 | | Etotal =58.483 grad(E)=0.188 E(BOND)=34.447 E(ANGL)=38.114 | | E(DIHE)=6.956 E(IMPR)=5.175 E(VDW )=26.457 E(ELEC)=49.036 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=5.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1467.529 E(kin)=7056.544 temperature=500.390 | | Etotal =-8524.073 grad(E)=35.349 E(BOND)=2239.874 E(ANGL)=2003.089 | | E(DIHE)=1527.976 E(IMPR)=229.111 E(VDW )=346.448 E(ELEC)=-14924.904 | | E(HARM)=0.000 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=36.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=432.741 E(kin)=48.983 temperature=3.473 | | Etotal =430.561 grad(E)=0.622 E(BOND)=73.139 E(ANGL)=42.467 | | E(DIHE)=71.169 E(IMPR)=14.532 E(VDW )=108.337 E(ELEC)=252.887 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=6.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1822.952 E(kin)=7036.890 temperature=498.996 | | Etotal =-8859.843 grad(E)=35.008 E(BOND)=2250.635 E(ANGL)=1981.773 | | E(DIHE)=1475.572 E(IMPR)=232.875 E(VDW )=240.580 E(ELEC)=-15094.385 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=32.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.031 E(kin)=7055.634 temperature=500.325 | | Etotal =-8875.665 grad(E)=35.014 E(BOND)=2202.578 E(ANGL)=2018.732 | | E(DIHE)=1471.787 E(IMPR)=224.424 E(VDW )=236.918 E(ELEC)=-15082.419 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=37.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.251 E(kin)=25.405 temperature=1.801 | | Etotal =26.108 grad(E)=0.166 E(BOND)=28.259 E(ANGL)=25.364 | | E(DIHE)=7.402 E(IMPR)=6.941 E(VDW )=24.313 E(ELEC)=20.297 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1478.544 E(kin)=7056.515 temperature=500.388 | | Etotal =-8535.060 grad(E)=35.338 E(BOND)=2238.708 E(ANGL)=2003.578 | | E(DIHE)=1526.220 E(IMPR)=228.964 E(VDW )=343.025 E(ELEC)=-14929.826 | | E(HARM)=0.000 E(CDIH)=17.384 E(NCS )=0.000 E(NOE )=36.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=430.330 E(kin)=48.421 temperature=3.434 | | Etotal =428.197 grad(E)=0.616 E(BOND)=72.452 E(ANGL)=42.126 | | E(DIHE)=70.739 E(IMPR)=14.379 E(VDW )=108.406 E(ELEC)=250.434 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=6.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1846.088 E(kin)=7129.111 temperature=505.535 | | Etotal =-8975.199 grad(E)=34.679 E(BOND)=2218.258 E(ANGL)=1997.722 | | E(DIHE)=1472.503 E(IMPR)=241.297 E(VDW )=226.663 E(ELEC)=-15183.694 | | E(HARM)=0.000 E(CDIH)=17.305 E(NCS )=0.000 E(NOE )=34.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.797 E(kin)=7055.685 temperature=500.329 | | Etotal =-8856.482 grad(E)=35.040 E(BOND)=2212.837 E(ANGL)=1982.066 | | E(DIHE)=1476.468 E(IMPR)=228.716 E(VDW )=220.604 E(ELEC)=-15023.166 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=31.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.580 E(kin)=29.596 temperature=2.099 | | Etotal =36.736 grad(E)=0.178 E(BOND)=30.720 E(ANGL)=31.324 | | E(DIHE)=12.892 E(IMPR)=6.192 E(VDW )=29.289 E(ELEC)=84.694 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=2.644 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1488.310 E(kin)=7056.490 temperature=500.386 | | Etotal =-8544.800 grad(E)=35.329 E(BOND)=2237.924 E(ANGL)=2002.926 | | E(DIHE)=1524.712 E(IMPR)=228.957 E(VDW )=339.315 E(ELEC)=-14932.654 | | E(HARM)=0.000 E(CDIH)=17.291 E(NCS )=0.000 E(NOE )=36.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=427.354 E(kin)=47.959 temperature=3.401 | | Etotal =425.292 grad(E)=0.609 E(BOND)=71.683 E(ANGL)=42.002 | | E(DIHE)=70.215 E(IMPR)=14.200 E(VDW )=108.913 E(ELEC)=247.568 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1926.170 E(kin)=7059.566 temperature=500.604 | | Etotal =-8985.736 grad(E)=34.398 E(BOND)=2178.908 E(ANGL)=2000.837 | | E(DIHE)=1457.956 E(IMPR)=221.802 E(VDW )=273.114 E(ELEC)=-15174.826 | | E(HARM)=0.000 E(CDIH)=22.271 E(NCS )=0.000 E(NOE )=34.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.683 E(kin)=7058.200 temperature=500.507 | | Etotal =-8974.883 grad(E)=34.869 E(BOND)=2190.541 E(ANGL)=1989.309 | | E(DIHE)=1470.355 E(IMPR)=223.001 E(VDW )=251.885 E(ELEC)=-15153.613 | | E(HARM)=0.000 E(CDIH)=16.077 E(NCS )=0.000 E(NOE )=37.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.392 E(kin)=44.484 temperature=3.154 | | Etotal =42.218 grad(E)=0.334 E(BOND)=26.866 E(ANGL)=33.542 | | E(DIHE)=10.124 E(IMPR)=7.824 E(VDW )=31.628 E(ELEC)=15.526 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=8.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1500.909 E(kin)=7056.541 temperature=500.389 | | Etotal =-8557.449 grad(E)=35.316 E(BOND)=2236.531 E(ANGL)=2002.526 | | E(DIHE)=1523.114 E(IMPR)=228.782 E(VDW )=336.744 E(ELEC)=-14939.153 | | E(HARM)=0.000 E(CDIH)=17.256 E(NCS )=0.000 E(NOE )=36.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=427.214 E(kin)=47.861 temperature=3.394 | | Etotal =425.307 grad(E)=0.608 E(BOND)=71.223 E(ANGL)=41.841 | | E(DIHE)=69.804 E(IMPR)=14.090 E(VDW )=108.447 E(ELEC)=246.755 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=6.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1868.616 E(kin)=7062.316 temperature=500.799 | | Etotal =-8930.932 grad(E)=34.576 E(BOND)=2188.842 E(ANGL)=2004.425 | | E(DIHE)=1457.915 E(IMPR)=227.187 E(VDW )=328.780 E(ELEC)=-15185.907 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=35.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1855.050 E(kin)=7044.835 temperature=499.559 | | Etotal =-8899.885 grad(E)=34.934 E(BOND)=2193.226 E(ANGL)=1997.998 | | E(DIHE)=1461.967 E(IMPR)=228.945 E(VDW )=299.418 E(ELEC)=-15129.954 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=33.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.789 E(kin)=40.700 temperature=2.886 | | Etotal =48.991 grad(E)=0.336 E(BOND)=27.820 E(ANGL)=32.182 | | E(DIHE)=6.076 E(IMPR)=6.269 E(VDW )=29.190 E(ELEC)=31.713 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=4.536 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1511.027 E(kin)=7056.206 temperature=500.366 | | Etotal =-8567.233 grad(E)=35.305 E(BOND)=2235.293 E(ANGL)=2002.396 | | E(DIHE)=1521.367 E(IMPR)=228.786 E(VDW )=335.677 E(ELEC)=-14944.605 | | E(HARM)=0.000 E(CDIH)=17.191 E(NCS )=0.000 E(NOE )=36.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=425.220 E(kin)=47.712 temperature=3.383 | | Etotal =423.133 grad(E)=0.605 E(BOND)=70.724 E(ANGL)=41.603 | | E(DIHE)=69.557 E(IMPR)=13.928 E(VDW )=107.181 E(ELEC)=245.332 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1831.804 E(kin)=6958.563 temperature=493.442 | | Etotal =-8790.366 grad(E)=35.395 E(BOND)=2239.571 E(ANGL)=1948.492 | | E(DIHE)=1481.191 E(IMPR)=238.240 E(VDW )=129.494 E(ELEC)=-14869.700 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=31.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1807.012 E(kin)=7045.459 temperature=499.603 | | Etotal =-8852.471 grad(E)=35.001 E(BOND)=2193.578 E(ANGL)=1987.008 | | E(DIHE)=1480.844 E(IMPR)=223.522 E(VDW )=230.962 E(ELEC)=-15012.027 | | E(HARM)=0.000 E(CDIH)=13.147 E(NCS )=0.000 E(NOE )=30.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.555 E(kin)=46.366 temperature=3.288 | | Etotal =51.754 grad(E)=0.362 E(BOND)=36.370 E(ANGL)=38.344 | | E(DIHE)=11.069 E(IMPR)=5.785 E(VDW )=70.040 E(ELEC)=69.899 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1519.249 E(kin)=7055.908 temperature=500.344 | | Etotal =-8575.157 grad(E)=35.297 E(BOND)=2234.135 E(ANGL)=2001.969 | | E(DIHE)=1520.241 E(IMPR)=228.640 E(VDW )=332.769 E(ELEC)=-14946.478 | | E(HARM)=0.000 E(CDIH)=17.079 E(NCS )=0.000 E(NOE )=36.489 | | 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 1800 steps ----------------------- | E(kin)+E(total)=422.116 E(kin)=47.707 temperature=3.383 | | Etotal =419.928 grad(E)=0.602 E(BOND)=70.333 E(ANGL)=41.593 | | E(DIHE)=68.931 E(IMPR)=13.794 E(VDW )=107.708 E(ELEC)=242.434 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1706.778 E(kin)=7035.437 temperature=498.893 | | Etotal =-8742.215 grad(E)=35.393 E(BOND)=2220.910 E(ANGL)=2009.337 | | E(DIHE)=1465.131 E(IMPR)=252.619 E(VDW )=238.107 E(ELEC)=-14981.207 | | E(HARM)=0.000 E(CDIH)=21.503 E(NCS )=0.000 E(NOE )=31.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1739.880 E(kin)=7038.261 temperature=499.093 | | Etotal =-8778.142 grad(E)=35.114 E(BOND)=2200.749 E(ANGL)=1994.147 | | E(DIHE)=1459.745 E(IMPR)=244.042 E(VDW )=145.260 E(ELEC)=-14873.297 | | E(HARM)=0.000 E(CDIH)=18.576 E(NCS )=0.000 E(NOE )=32.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.179 E(kin)=48.706 temperature=3.454 | | Etotal =58.940 grad(E)=0.496 E(BOND)=37.017 E(ANGL)=40.743 | | E(DIHE)=6.085 E(IMPR)=4.459 E(VDW )=34.914 E(ELEC)=49.644 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1525.212 E(kin)=7055.431 temperature=500.311 | | Etotal =-8580.643 grad(E)=35.292 E(BOND)=2233.232 E(ANGL)=2001.758 | | E(DIHE)=1518.606 E(IMPR)=229.056 E(VDW )=327.701 E(ELEC)=-14944.500 | | E(HARM)=0.000 E(CDIH)=17.119 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 1850 steps ----------------------- | E(kin)+E(total)=417.954 E(kin)=47.820 temperature=3.391 | | Etotal =415.633 grad(E)=0.600 E(BOND)=69.852 E(ANGL)=41.590 | | E(DIHE)=68.705 E(IMPR)=13.853 E(VDW )=110.657 E(ELEC)=239.569 | | E(HARM)=0.000 E(CDIH)=5.182 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 564304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1763.022 E(kin)=6991.466 temperature=495.775 | | Etotal =-8754.488 grad(E)=35.517 E(BOND)=2220.043 E(ANGL)=2022.834 | | E(DIHE)=1471.572 E(IMPR)=242.889 E(VDW )=234.454 E(ELEC)=-14994.460 | | E(HARM)=0.000 E(CDIH)=21.856 E(NCS )=0.000 E(NOE )=26.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.084 E(kin)=7057.593 temperature=500.464 | | Etotal =-8833.677 grad(E)=35.058 E(BOND)=2199.618 E(ANGL)=1980.129 | | E(DIHE)=1462.279 E(IMPR)=234.354 E(VDW )=212.405 E(ELEC)=-14973.325 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=33.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.627 E(kin)=47.145 temperature=3.343 | | Etotal =59.486 grad(E)=0.414 E(BOND)=32.337 E(ANGL)=40.591 | | E(DIHE)=4.720 E(IMPR)=9.227 E(VDW )=33.234 E(ELEC)=33.599 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=5.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1531.814 E(kin)=7055.488 temperature=500.315 | | Etotal =-8587.301 grad(E)=35.285 E(BOND)=2232.348 E(ANGL)=2001.188 | | E(DIHE)=1517.124 E(IMPR)=229.196 E(VDW )=324.667 E(ELEC)=-14945.258 | | E(HARM)=0.000 E(CDIH)=17.115 E(NCS )=0.000 E(NOE )=36.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=414.429 E(kin)=47.804 temperature=3.390 | | Etotal =412.236 grad(E)=0.597 E(BOND)=69.335 E(ANGL)=41.708 | | E(DIHE)=68.396 E(IMPR)=13.777 E(VDW )=110.871 E(ELEC)=236.503 | | E(HARM)=0.000 E(CDIH)=5.152 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 | ------------------------------------------------------------------------------- NBONDS: found 564250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1805.645 E(kin)=7043.221 temperature=499.445 | | Etotal =-8848.867 grad(E)=35.392 E(BOND)=2200.191 E(ANGL)=2038.531 | | E(DIHE)=1473.770 E(IMPR)=225.920 E(VDW )=173.196 E(ELEC)=-15011.784 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=41.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.274 E(kin)=7058.193 temperature=500.506 | | Etotal =-8805.467 grad(E)=35.047 E(BOND)=2200.341 E(ANGL)=2007.480 | | E(DIHE)=1484.940 E(IMPR)=239.747 E(VDW )=204.860 E(ELEC)=-14991.277 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=33.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.186 E(kin)=43.566 temperature=3.089 | | Etotal =54.385 grad(E)=0.318 E(BOND)=32.279 E(ANGL)=35.081 | | E(DIHE)=7.896 E(IMPR)=7.037 E(VDW )=13.987 E(ELEC)=28.647 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1537.339 E(kin)=7055.557 temperature=500.320 | | Etotal =-8592.895 grad(E)=35.279 E(BOND)=2231.527 E(ANGL)=2001.350 | | E(DIHE)=1516.298 E(IMPR)=229.466 E(VDW )=321.595 E(ELEC)=-14946.438 | | E(HARM)=0.000 E(CDIH)=17.057 E(NCS )=0.000 E(NOE )=36.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=410.518 E(kin)=47.702 temperature=3.383 | | Etotal =408.468 grad(E)=0.593 E(BOND)=68.822 E(ANGL)=41.563 | | E(DIHE)=67.716 E(IMPR)=13.748 E(VDW )=111.090 E(ELEC)=233.610 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=6.709 | | 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 563632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1727.989 E(kin)=7010.658 temperature=497.136 | | Etotal =-8738.647 grad(E)=35.271 E(BOND)=2250.049 E(ANGL)=2007.703 | | E(DIHE)=1463.123 E(IMPR)=238.075 E(VDW )=240.182 E(ELEC)=-14996.124 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=41.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.104 E(kin)=7039.767 temperature=499.200 | | Etotal =-8830.871 grad(E)=35.066 E(BOND)=2195.028 E(ANGL)=1994.201 | | E(DIHE)=1485.346 E(IMPR)=221.612 E(VDW )=188.475 E(ELEC)=-14966.745 | | E(HARM)=0.000 E(CDIH)=16.716 E(NCS )=0.000 E(NOE )=34.495 | | 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)=22.030 E(kin)=48.858 temperature=3.465 | | Etotal =60.055 grad(E)=0.490 E(BOND)=40.140 E(ANGL)=40.152 | | E(DIHE)=10.201 E(IMPR)=7.756 E(VDW )=30.810 E(ELEC)=30.917 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1543.683 E(kin)=7055.162 temperature=500.292 | | Etotal =-8598.845 grad(E)=35.274 E(BOND)=2230.615 E(ANGL)=2001.171 | | E(DIHE)=1515.525 E(IMPR)=229.270 E(VDW )=318.267 E(ELEC)=-14946.946 | | E(HARM)=0.000 E(CDIH)=17.049 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 2000 steps ----------------------- | E(kin)+E(total)=407.300 E(kin)=47.795 temperature=3.389 | | Etotal =405.149 grad(E)=0.592 E(BOND)=68.489 E(ANGL)=41.543 | | E(DIHE)=67.058 E(IMPR)=13.685 E(VDW )=111.750 E(ELEC)=230.745 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4731 SELRPN: 0 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.01139 -0.02003 0.01483 ang. mom. [amu A/ps] :-130151.00835 87379.93609 203073.47646 kin. ener. [Kcal/mol] : 0.21230 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 12451 exclusions, 4287 interactions(1-4) and 8164 GB exclusions NBONDS: found 563139 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)=-610.125 E(kin)=7045.428 temperature=499.601 | | Etotal =-7655.553 grad(E)=34.721 E(BOND)=2205.041 E(ANGL)=2065.160 | | E(DIHE)=2438.538 E(IMPR)=333.305 E(VDW )=240.182 E(ELEC)=-14996.124 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=41.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-827.322 E(kin)=6956.995 temperature=493.330 | | Etotal =-7784.317 grad(E)=35.824 E(BOND)=2325.452 E(ANGL)=2007.306 | | E(DIHE)=2358.348 E(IMPR)=289.750 E(VDW )=146.729 E(ELEC)=-14963.479 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=36.244 | | 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)=-695.578 E(kin)=7078.431 temperature=501.942 | | Etotal =-7774.009 grad(E)=35.822 E(BOND)=2264.552 E(ANGL)=2066.156 | | E(DIHE)=2386.569 E(IMPR)=292.983 E(VDW )=198.161 E(ELEC)=-15031.762 | | E(HARM)=0.000 E(CDIH)=17.576 E(NCS )=0.000 E(NOE )=31.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.119 E(kin)=70.252 temperature=4.982 | | Etotal =112.535 grad(E)=0.536 E(BOND)=44.747 E(ANGL)=48.807 | | E(DIHE)=22.068 E(IMPR)=11.750 E(VDW )=38.092 E(ELEC)=47.150 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=4.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-835.252 E(kin)=7101.260 temperature=503.560 | | Etotal =-7936.512 grad(E)=35.718 E(BOND)=2227.599 E(ANGL)=2004.378 | | E(DIHE)=2312.549 E(IMPR)=266.821 E(VDW )=198.579 E(ELEC)=-14988.239 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=25.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-784.038 E(kin)=7055.670 temperature=500.328 | | Etotal =-7839.708 grad(E)=35.652 E(BOND)=2244.789 E(ANGL)=2044.403 | | E(DIHE)=2323.544 E(IMPR)=282.912 E(VDW )=153.535 E(ELEC)=-14939.386 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=35.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.667 E(kin)=50.567 temperature=3.586 | | Etotal =58.838 grad(E)=0.393 E(BOND)=45.195 E(ANGL)=34.833 | | E(DIHE)=20.613 E(IMPR)=9.042 E(VDW )=17.973 E(ELEC)=29.367 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-739.808 E(kin)=7067.051 temperature=501.135 | | Etotal =-7806.859 grad(E)=35.737 E(BOND)=2254.670 E(ANGL)=2055.280 | | E(DIHE)=2355.056 E(IMPR)=287.948 E(VDW )=175.848 E(ELEC)=-14985.574 | | E(HARM)=0.000 E(CDIH)=16.357 E(NCS )=0.000 E(NOE )=33.556 | | 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 100 steps ----------------------- | E(kin)+E(total)=78.941 E(kin)=62.255 temperature=4.415 | | Etotal =95.614 grad(E)=0.478 E(BOND)=46.045 E(ANGL)=43.773 | | E(DIHE)=38.065 E(IMPR)=11.630 E(VDW )=37.214 E(ELEC)=60.631 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-808.744 E(kin)=7084.363 temperature=502.362 | | Etotal =-7893.107 grad(E)=35.499 E(BOND)=2240.061 E(ANGL)=1999.469 | | E(DIHE)=2322.293 E(IMPR)=280.214 E(VDW )=200.835 E(ELEC)=-15001.827 | | E(HARM)=0.000 E(CDIH)=23.387 E(NCS )=0.000 E(NOE )=42.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-841.563 E(kin)=7047.736 temperature=499.765 | | Etotal =-7889.299 grad(E)=35.597 E(BOND)=2243.659 E(ANGL)=2018.186 | | E(DIHE)=2325.992 E(IMPR)=280.792 E(VDW )=230.419 E(ELEC)=-15043.203 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=38.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.168 E(kin)=54.524 temperature=3.866 | | Etotal =63.146 grad(E)=0.258 E(BOND)=44.808 E(ANGL)=35.690 | | E(DIHE)=9.587 E(IMPR)=5.184 E(VDW )=17.218 E(ELEC)=23.932 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-773.726 E(kin)=7060.612 temperature=500.678 | | Etotal =-7834.339 grad(E)=35.691 E(BOND)=2251.000 E(ANGL)=2042.915 | | E(DIHE)=2345.368 E(IMPR)=285.563 E(VDW )=194.038 E(ELEC)=-15004.784 | | E(HARM)=0.000 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=35.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.312 E(kin)=60.479 temperature=4.289 | | Etotal =94.521 grad(E)=0.423 E(BOND)=45.930 E(ANGL)=44.807 | | E(DIHE)=34.414 E(IMPR)=10.512 E(VDW )=41.035 E(ELEC)=58.135 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=6.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-858.368 E(kin)=7144.362 temperature=506.617 | | Etotal =-8002.730 grad(E)=35.180 E(BOND)=2179.598 E(ANGL)=1997.179 | | E(DIHE)=2310.942 E(IMPR)=273.602 E(VDW )=308.864 E(ELEC)=-15126.882 | | E(HARM)=0.000 E(CDIH)=16.882 E(NCS )=0.000 E(NOE )=37.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-860.831 E(kin)=7057.583 temperature=500.463 | | Etotal =-7918.414 grad(E)=35.539 E(BOND)=2234.992 E(ANGL)=2029.511 | | E(DIHE)=2316.740 E(IMPR)=273.731 E(VDW )=229.631 E(ELEC)=-15061.851 | | E(HARM)=0.000 E(CDIH)=16.864 E(NCS )=0.000 E(NOE )=41.967 | | 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)=29.315 E(kin)=48.290 temperature=3.424 | | Etotal =51.180 grad(E)=0.272 E(BOND)=36.973 E(ANGL)=29.695 | | E(DIHE)=7.743 E(IMPR)=4.321 E(VDW )=59.467 E(ELEC)=53.490 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-795.502 E(kin)=7059.855 temperature=500.624 | | Etotal =-7855.357 grad(E)=35.653 E(BOND)=2246.998 E(ANGL)=2039.564 | | E(DIHE)=2338.211 E(IMPR)=282.605 E(VDW )=202.936 E(ELEC)=-15019.051 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=36.791 | | 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 200 steps ----------------------- | E(kin)+E(total)=82.723 E(kin)=57.688 temperature=4.091 | | Etotal =93.171 grad(E)=0.396 E(BOND)=44.407 E(ANGL)=41.951 | | E(DIHE)=32.510 E(IMPR)=10.668 E(VDW )=48.831 E(ELEC)=62.134 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.00299 0.04744 -0.01928 ang. mom. [amu A/ps] : -21019.78846-144049.26169 258593.68803 kin. ener. [Kcal/mol] : 0.74372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-1254.032 E(kin)=6625.134 temperature=469.798 | | Etotal =-7879.166 grad(E)=34.702 E(BOND)=2137.762 E(ANGL)=2053.138 | | E(DIHE)=2310.942 E(IMPR)=383.043 E(VDW )=308.864 E(ELEC)=-15126.882 | | E(HARM)=0.000 E(CDIH)=16.882 E(NCS )=0.000 E(NOE )=37.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1470.073 E(kin)=6730.302 temperature=477.255 | | Etotal =-8200.375 grad(E)=34.184 E(BOND)=2083.149 E(ANGL)=1888.347 | | E(DIHE)=2318.624 E(IMPR)=316.087 E(VDW )=115.164 E(ELEC)=-14977.423 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=41.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1359.993 E(kin)=6727.704 temperature=477.071 | | Etotal =-8087.697 grad(E)=34.586 E(BOND)=2141.950 E(ANGL)=1961.337 | | E(DIHE)=2316.004 E(IMPR)=332.330 E(VDW )=168.768 E(ELEC)=-15066.250 | | E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=41.165 | | 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 50 steps ----------------------- | E(kin)+E(total)=82.024 E(kin)=44.935 temperature=3.186 | | Etotal =89.156 grad(E)=0.219 E(BOND)=49.345 E(ANGL)=39.244 | | E(DIHE)=11.434 E(IMPR)=19.912 E(VDW )=51.261 E(ELEC)=45.586 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=9.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1549.474 E(kin)=6623.898 temperature=469.710 | | Etotal =-8173.372 grad(E)=35.063 E(BOND)=2211.309 E(ANGL)=1920.281 | | E(DIHE)=2270.024 E(IMPR)=333.503 E(VDW )=279.489 E(ELEC)=-15224.971 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=22.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1480.078 E(kin)=6707.340 temperature=475.627 | | Etotal =-8187.418 grad(E)=34.442 E(BOND)=2138.201 E(ANGL)=1930.142 | | E(DIHE)=2288.753 E(IMPR)=308.506 E(VDW )=212.805 E(ELEC)=-15121.392 | | E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=38.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.438 E(kin)=51.149 temperature=3.627 | | Etotal =65.985 grad(E)=0.324 E(BOND)=52.702 E(ANGL)=32.568 | | E(DIHE)=15.666 E(IMPR)=10.981 E(VDW )=56.584 E(ELEC)=83.665 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1420.036 E(kin)=6717.522 temperature=476.349 | | Etotal =-8137.557 grad(E)=34.514 E(BOND)=2140.075 E(ANGL)=1945.740 | | E(DIHE)=2302.378 E(IMPR)=320.418 E(VDW )=190.787 E(ELEC)=-15093.821 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=39.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.794 E(kin)=49.207 temperature=3.489 | | Etotal =92.938 grad(E)=0.286 E(BOND)=51.085 E(ANGL)=39.290 | | E(DIHE)=19.332 E(IMPR)=20.011 E(VDW )=58.305 E(ELEC)=72.795 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=7.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1503.925 E(kin)=6624.353 temperature=469.742 | | Etotal =-8128.278 grad(E)=34.843 E(BOND)=2159.379 E(ANGL)=1927.271 | | E(DIHE)=2279.540 E(IMPR)=298.453 E(VDW )=315.685 E(ELEC)=-15157.920 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=42.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1497.571 E(kin)=6692.443 temperature=474.571 | | Etotal =-8190.013 grad(E)=34.380 E(BOND)=2122.200 E(ANGL)=1921.876 | | E(DIHE)=2283.450 E(IMPR)=311.813 E(VDW )=272.294 E(ELEC)=-15148.351 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=33.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.044 E(kin)=50.674 temperature=3.593 | | Etotal =57.128 grad(E)=0.371 E(BOND)=48.796 E(ANGL)=46.772 | | E(DIHE)=5.977 E(IMPR)=11.163 E(VDW )=21.935 E(ELEC)=58.103 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=4.200 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1445.881 E(kin)=6709.162 temperature=475.756 | | Etotal =-8155.043 grad(E)=34.469 E(BOND)=2134.117 E(ANGL)=1937.785 | | E(DIHE)=2296.069 E(IMPR)=317.550 E(VDW )=217.956 E(ELEC)=-15111.998 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=37.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=82.969 E(kin)=51.088 temperature=3.623 | | Etotal =86.358 grad(E)=0.323 E(BOND)=51.034 E(ANGL)=43.415 | | E(DIHE)=18.458 E(IMPR)=18.026 E(VDW )=62.474 E(ELEC)=72.930 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=7.266 | | 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 560036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1493.222 E(kin)=6675.619 temperature=473.378 | | Etotal =-8168.841 grad(E)=34.514 E(BOND)=2165.857 E(ANGL)=1929.559 | | E(DIHE)=2331.082 E(IMPR)=290.123 E(VDW )=328.913 E(ELEC)=-15260.378 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=34.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1472.084 E(kin)=6698.792 temperature=475.021 | | Etotal =-8170.876 grad(E)=34.345 E(BOND)=2134.826 E(ANGL)=1928.171 | | E(DIHE)=2307.056 E(IMPR)=292.959 E(VDW )=280.226 E(ELEC)=-15165.306 | | E(HARM)=0.000 E(CDIH)=14.630 E(NCS )=0.000 E(NOE )=36.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.445 E(kin)=45.103 temperature=3.198 | | Etotal =49.191 grad(E)=0.349 E(BOND)=48.457 E(ANGL)=31.860 | | E(DIHE)=25.685 E(IMPR)=7.949 E(VDW )=20.439 E(ELEC)=48.374 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=4.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1452.432 E(kin)=6706.569 temperature=475.572 | | Etotal =-8159.001 grad(E)=34.438 E(BOND)=2134.294 E(ANGL)=1935.382 | | E(DIHE)=2298.816 E(IMPR)=311.402 E(VDW )=233.523 E(ELEC)=-15125.325 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=37.516 | | 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 200 steps ----------------------- | E(kin)+E(total)=73.458 E(kin)=49.862 temperature=3.536 | | Etotal =79.027 grad(E)=0.334 E(BOND)=50.403 E(ANGL)=41.046 | | E(DIHE)=21.049 E(IMPR)=19.310 E(VDW )=61.309 E(ELEC)=71.463 | | E(HARM)=0.000 E(CDIH)=4.253 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.02437 0.00204 0.03000 ang. mom. [amu A/ps] : 63750.78359 31570.30629 26348.85307 kin. ener. [Kcal/mol] : 0.42347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-1736.374 E(kin)=6301.782 temperature=446.868 | | Etotal =-8038.155 grad(E)=34.109 E(BOND)=2125.252 E(ANGL)=1984.801 | | E(DIHE)=2331.082 E(IMPR)=406.172 E(VDW )=328.913 E(ELEC)=-15260.378 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=34.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2115.589 E(kin)=6474.838 temperature=459.140 | | Etotal =-8590.426 grad(E)=33.415 E(BOND)=2055.876 E(ANGL)=1809.255 | | E(DIHE)=2258.652 E(IMPR)=314.545 E(VDW )=244.179 E(ELEC)=-15328.393 | | E(HARM)=0.000 E(CDIH)=17.483 E(NCS )=0.000 E(NOE )=37.977 | | 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)=-1932.739 E(kin)=6396.600 temperature=453.592 | | Etotal =-8329.339 grad(E)=33.749 E(BOND)=2095.642 E(ANGL)=1822.621 | | E(DIHE)=2302.757 E(IMPR)=360.356 E(VDW )=239.624 E(ELEC)=-15202.143 | | E(HARM)=0.000 E(CDIH)=13.451 E(NCS )=0.000 E(NOE )=38.353 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.948 E(kin)=54.614 temperature=3.873 | | Etotal =133.649 grad(E)=0.301 E(BOND)=58.519 E(ANGL)=46.720 | | E(DIHE)=21.108 E(IMPR)=22.151 E(VDW )=52.836 E(ELEC)=52.318 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=6.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2160.168 E(kin)=6418.943 temperature=455.176 | | Etotal =-8579.111 grad(E)=32.940 E(BOND)=2088.584 E(ANGL)=1810.663 | | E(DIHE)=2296.274 E(IMPR)=345.418 E(VDW )=291.898 E(ELEC)=-15453.562 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=29.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.674 E(kin)=6349.409 temperature=450.246 | | Etotal =-8516.082 grad(E)=33.493 E(BOND)=2063.254 E(ANGL)=1802.970 | | E(DIHE)=2279.912 E(IMPR)=343.899 E(VDW )=275.688 E(ELEC)=-15327.157 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.648 E(kin)=52.636 temperature=3.733 | | Etotal =53.165 grad(E)=0.434 E(BOND)=44.963 E(ANGL)=34.430 | | E(DIHE)=14.034 E(IMPR)=13.973 E(VDW )=17.632 E(ELEC)=41.807 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=4.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2049.706 E(kin)=6373.005 temperature=451.919 | | Etotal =-8422.711 grad(E)=33.621 E(BOND)=2079.448 E(ANGL)=1812.796 | | E(DIHE)=2291.334 E(IMPR)=352.128 E(VDW )=257.656 E(ELEC)=-15264.650 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=35.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.903 E(kin)=58.595 temperature=4.155 | | Etotal =138.067 grad(E)=0.395 E(BOND)=54.638 E(ANGL)=42.197 | | E(DIHE)=21.254 E(IMPR)=20.265 E(VDW )=43.318 E(ELEC)=78.419 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=6.404 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2280.794 E(kin)=6394.500 temperature=453.443 | | Etotal =-8675.294 grad(E)=33.059 E(BOND)=2106.068 E(ANGL)=1708.832 | | E(DIHE)=2299.470 E(IMPR)=316.354 E(VDW )=281.877 E(ELEC)=-15437.059 | | E(HARM)=0.000 E(CDIH)=17.490 E(NCS )=0.000 E(NOE )=31.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.956 E(kin)=6360.302 temperature=451.018 | | Etotal =-8604.258 grad(E)=33.399 E(BOND)=2058.933 E(ANGL)=1783.689 | | E(DIHE)=2288.425 E(IMPR)=335.534 E(VDW )=336.075 E(ELEC)=-15457.273 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=37.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.760 E(kin)=46.118 temperature=3.270 | | Etotal =56.210 grad(E)=0.371 E(BOND)=42.927 E(ANGL)=38.008 | | E(DIHE)=10.743 E(IMPR)=15.696 E(VDW )=39.703 E(ELEC)=36.826 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2114.456 E(kin)=6368.770 temperature=451.619 | | Etotal =-8483.227 grad(E)=33.547 E(BOND)=2072.610 E(ANGL)=1803.093 | | E(DIHE)=2290.365 E(IMPR)=346.596 E(VDW )=283.795 E(ELEC)=-15328.858 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=35.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.728 E(kin)=55.079 temperature=3.906 | | Etotal =145.210 grad(E)=0.401 E(BOND)=51.942 E(ANGL)=43.092 | | E(DIHE)=18.480 E(IMPR)=20.423 E(VDW )=56.062 E(ELEC)=113.124 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=7.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2205.310 E(kin)=6309.512 temperature=447.416 | | Etotal =-8514.822 grad(E)=33.417 E(BOND)=2110.684 E(ANGL)=1789.422 | | E(DIHE)=2299.123 E(IMPR)=326.035 E(VDW )=212.168 E(ELEC)=-15307.169 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=38.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2247.425 E(kin)=6334.719 temperature=449.204 | | Etotal =-8582.144 grad(E)=33.357 E(BOND)=2053.413 E(ANGL)=1788.927 | | E(DIHE)=2303.518 E(IMPR)=312.697 E(VDW )=237.002 E(ELEC)=-15332.165 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=40.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.881 E(kin)=37.757 temperature=2.677 | | Etotal =54.910 grad(E)=0.234 E(BOND)=46.339 E(ANGL)=31.982 | | E(DIHE)=10.839 E(IMPR)=10.539 E(VDW )=32.197 E(ELEC)=56.834 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=3.347 | | 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)=-2147.698 E(kin)=6360.257 temperature=451.015 | | Etotal =-8507.956 grad(E)=33.500 E(BOND)=2067.811 E(ANGL)=1799.552 | | E(DIHE)=2293.653 E(IMPR)=338.121 E(VDW )=272.097 E(ELEC)=-15329.685 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=37.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.627 E(kin)=53.377 temperature=3.785 | | Etotal =135.657 grad(E)=0.375 E(BOND)=51.278 E(ANGL)=41.061 | | E(DIHE)=17.831 E(IMPR)=23.581 E(VDW )=55.018 E(ELEC)=102.016 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.06395 0.05309 -0.01180 ang. mom. [amu A/ps] : 48118.87466-130893.30125 -53081.40122 kin. ener. [Kcal/mol] : 1.99239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-2315.343 E(kin)=6055.920 temperature=429.434 | | Etotal =-8371.263 grad(E)=33.093 E(BOND)=2070.827 E(ANGL)=1842.425 | | E(DIHE)=2299.123 E(IMPR)=456.448 E(VDW )=212.168 E(ELEC)=-15307.169 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=38.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2965.327 E(kin)=5987.547 temperature=424.585 | | Etotal =-8952.874 grad(E)=31.967 E(BOND)=1978.745 E(ANGL)=1682.742 | | E(DIHE)=2318.617 E(IMPR)=317.520 E(VDW )=230.959 E(ELEC)=-15548.805 | | E(HARM)=0.000 E(CDIH)=26.130 E(NCS )=0.000 E(NOE )=41.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2678.214 E(kin)=6071.152 temperature=430.514 | | Etotal =-8749.366 grad(E)=32.444 E(BOND)=1984.576 E(ANGL)=1754.564 | | E(DIHE)=2300.721 E(IMPR)=350.548 E(VDW )=219.964 E(ELEC)=-15413.465 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=38.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.641 E(kin)=43.396 temperature=3.077 | | Etotal =166.943 grad(E)=0.282 E(BOND)=34.831 E(ANGL)=61.929 | | E(DIHE)=11.124 E(IMPR)=30.946 E(VDW )=25.114 E(ELEC)=101.401 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2908.520 E(kin)=6004.147 temperature=425.763 | | Etotal =-8912.667 grad(E)=32.086 E(BOND)=2034.714 E(ANGL)=1734.338 | | E(DIHE)=2275.872 E(IMPR)=347.625 E(VDW )=343.505 E(ELEC)=-15681.295 | | E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=22.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2943.516 E(kin)=5986.728 temperature=424.527 | | Etotal =-8930.245 grad(E)=32.116 E(BOND)=1957.281 E(ANGL)=1694.224 | | E(DIHE)=2300.346 E(IMPR)=339.234 E(VDW )=317.081 E(ELEC)=-15590.421 | | E(HARM)=0.000 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.254 E(kin)=29.939 temperature=2.123 | | Etotal =34.460 grad(E)=0.139 E(BOND)=40.588 E(ANGL)=31.415 | | E(DIHE)=15.458 E(IMPR)=15.360 E(VDW )=44.388 E(ELEC)=53.575 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=6.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2810.865 E(kin)=6028.940 temperature=427.521 | | Etotal =-8839.805 grad(E)=32.280 E(BOND)=1970.929 E(ANGL)=1724.394 | | E(DIHE)=2300.533 E(IMPR)=344.891 E(VDW )=268.522 E(ELEC)=-15501.943 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=37.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.585 E(kin)=56.317 temperature=3.994 | | Etotal =150.692 grad(E)=0.276 E(BOND)=40.206 E(ANGL)=57.630 | | E(DIHE)=13.468 E(IMPR)=25.076 E(VDW )=60.485 E(ELEC)=120.019 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3064.214 E(kin)=6016.717 temperature=426.654 | | Etotal =-9080.931 grad(E)=31.765 E(BOND)=1946.521 E(ANGL)=1648.951 | | E(DIHE)=2300.023 E(IMPR)=334.050 E(VDW )=395.463 E(ELEC)=-15753.291 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=37.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3026.998 E(kin)=6012.969 temperature=426.388 | | Etotal =-9039.967 grad(E)=32.015 E(BOND)=1952.303 E(ANGL)=1701.402 | | E(DIHE)=2285.070 E(IMPR)=332.515 E(VDW )=352.218 E(ELEC)=-15715.079 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=36.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.878 E(kin)=33.924 temperature=2.406 | | Etotal =51.236 grad(E)=0.269 E(BOND)=34.293 E(ANGL)=43.128 | | E(DIHE)=5.416 E(IMPR)=8.726 E(VDW )=55.074 E(ELEC)=58.053 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=4.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2882.909 E(kin)=6023.617 temperature=427.143 | | Etotal =-8906.526 grad(E)=32.192 E(BOND)=1964.720 E(ANGL)=1716.730 | | E(DIHE)=2295.379 E(IMPR)=340.766 E(VDW )=296.421 E(ELEC)=-15572.988 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=37.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.527 E(kin)=50.544 temperature=3.584 | | Etotal =157.851 grad(E)=0.301 E(BOND)=39.329 E(ANGL)=54.329 | | E(DIHE)=13.558 E(IMPR)=21.877 E(VDW )=70.758 E(ELEC)=144.296 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3020.742 E(kin)=6029.582 temperature=427.566 | | Etotal =-9050.324 grad(E)=32.017 E(BOND)=1979.105 E(ANGL)=1722.603 | | E(DIHE)=2292.390 E(IMPR)=332.580 E(VDW )=367.159 E(ELEC)=-15787.949 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=34.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3050.465 E(kin)=5988.327 temperature=424.641 | | Etotal =-9038.791 grad(E)=31.979 E(BOND)=1953.568 E(ANGL)=1669.169 | | E(DIHE)=2312.034 E(IMPR)=335.543 E(VDW )=379.775 E(ELEC)=-15733.990 | | E(HARM)=0.000 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=32.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.663 E(kin)=35.890 temperature=2.545 | | Etotal =42.992 grad(E)=0.233 E(BOND)=29.826 E(ANGL)=32.661 | | E(DIHE)=8.093 E(IMPR)=8.551 E(VDW )=32.276 E(ELEC)=33.941 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2924.798 E(kin)=6014.794 temperature=426.518 | | Etotal =-8939.592 grad(E)=32.139 E(BOND)=1961.932 E(ANGL)=1704.840 | | E(DIHE)=2299.543 E(IMPR)=339.460 E(VDW )=317.259 E(ELEC)=-15613.239 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=36.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.797 E(kin)=49.715 temperature=3.525 | | Etotal =149.767 grad(E)=0.300 E(BOND)=37.494 E(ANGL)=53.894 | | E(DIHE)=14.362 E(IMPR)=19.554 E(VDW )=72.926 E(ELEC)=144.098 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.04996 -0.02229 0.00746 ang. mom. [amu A/ps] :-254874.69957 -52214.65114 135738.19524 kin. ener. [Kcal/mol] : 0.86167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-3231.991 E(kin)=5670.358 temperature=402.093 | | Etotal =-8902.348 grad(E)=31.764 E(BOND)=1942.496 E(ANGL)=1774.156 | | E(DIHE)=2292.390 E(IMPR)=465.613 E(VDW )=367.159 E(ELEC)=-15787.949 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=34.703 | | 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 563363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3524.449 E(kin)=5625.558 temperature=398.916 | | Etotal =-9150.008 grad(E)=31.167 E(BOND)=1892.694 E(ANGL)=1597.830 | | E(DIHE)=2289.095 E(IMPR)=358.265 E(VDW )=286.077 E(ELEC)=-15631.971 | | E(HARM)=0.000 E(CDIH)=12.453 E(NCS )=0.000 E(NOE )=45.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3420.084 E(kin)=5675.398 temperature=402.451 | | Etotal =-9095.482 grad(E)=31.144 E(BOND)=1906.195 E(ANGL)=1648.664 | | E(DIHE)=2301.721 E(IMPR)=369.359 E(VDW )=312.088 E(ELEC)=-15683.643 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=35.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.106 E(kin)=40.912 temperature=2.901 | | Etotal =87.935 grad(E)=0.219 E(BOND)=31.913 E(ANGL)=53.697 | | E(DIHE)=11.887 E(IMPR)=30.276 E(VDW )=23.266 E(ELEC)=41.276 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=4.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3751.909 E(kin)=5678.129 temperature=402.644 | | Etotal =-9430.038 grad(E)=30.763 E(BOND)=1868.576 E(ANGL)=1626.156 | | E(DIHE)=2274.529 E(IMPR)=357.997 E(VDW )=371.853 E(ELEC)=-15972.784 | | E(HARM)=0.000 E(CDIH)=16.777 E(NCS )=0.000 E(NOE )=26.859 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3639.982 E(kin)=5670.015 temperature=402.069 | | Etotal =-9309.996 grad(E)=30.875 E(BOND)=1881.531 E(ANGL)=1605.848 | | E(DIHE)=2287.991 E(IMPR)=344.130 E(VDW )=361.147 E(ELEC)=-15836.642 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=31.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.362 E(kin)=27.808 temperature=1.972 | | Etotal =88.245 grad(E)=0.190 E(BOND)=24.099 E(ANGL)=18.574 | | E(DIHE)=7.836 E(IMPR)=13.289 E(VDW )=41.456 E(ELEC)=118.090 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3530.033 E(kin)=5672.706 temperature=402.260 | | Etotal =-9202.739 grad(E)=31.010 E(BOND)=1893.863 E(ANGL)=1627.256 | | E(DIHE)=2294.856 E(IMPR)=356.744 E(VDW )=336.618 E(ELEC)=-15760.143 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=33.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.992 E(kin)=35.083 temperature=2.488 | | Etotal =138.795 grad(E)=0.245 E(BOND)=30.849 E(ANGL)=45.524 | | E(DIHE)=12.186 E(IMPR)=26.566 E(VDW )=41.613 E(ELEC)=116.947 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3835.780 E(kin)=5628.199 temperature=399.104 | | Etotal =-9463.979 grad(E)=30.682 E(BOND)=1848.400 E(ANGL)=1610.861 | | E(DIHE)=2285.799 E(IMPR)=352.557 E(VDW )=374.029 E(ELEC)=-15996.329 | | E(HARM)=0.000 E(CDIH)=15.656 E(NCS )=0.000 E(NOE )=45.049 | | 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)=-3804.735 E(kin)=5649.369 temperature=400.605 | | Etotal =-9454.104 grad(E)=30.715 E(BOND)=1871.295 E(ANGL)=1574.276 | | E(DIHE)=2289.830 E(IMPR)=360.578 E(VDW )=376.556 E(ELEC)=-15981.743 | | E(HARM)=0.000 E(CDIH)=14.969 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.682 E(kin)=42.708 temperature=3.028 | | Etotal =52.540 grad(E)=0.140 E(BOND)=25.435 E(ANGL)=23.853 | | E(DIHE)=8.350 E(IMPR)=13.808 E(VDW )=16.748 E(ELEC)=41.062 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=5.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3621.600 E(kin)=5664.927 temperature=401.708 | | Etotal =-9286.527 grad(E)=30.911 E(BOND)=1886.340 E(ANGL)=1609.596 | | E(DIHE)=2293.181 E(IMPR)=358.022 E(VDW )=349.930 E(ELEC)=-15834.010 | | E(HARM)=0.000 E(CDIH)=14.610 E(NCS )=0.000 E(NOE )=35.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.856 E(kin)=39.364 temperature=2.791 | | Etotal =166.744 grad(E)=0.257 E(BOND)=31.037 E(ANGL)=46.852 | | E(DIHE)=11.307 E(IMPR)=23.180 E(VDW )=40.030 E(ELEC)=143.501 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=5.795 | | 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 568668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3819.818 E(kin)=5732.384 temperature=406.491 | | Etotal =-9552.201 grad(E)=30.641 E(BOND)=1845.582 E(ANGL)=1563.538 | | E(DIHE)=2290.945 E(IMPR)=355.994 E(VDW )=409.425 E(ELEC)=-16056.037 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=24.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3818.150 E(kin)=5642.336 temperature=400.106 | | Etotal =-9460.486 grad(E)=30.707 E(BOND)=1867.034 E(ANGL)=1586.781 | | E(DIHE)=2284.148 E(IMPR)=358.192 E(VDW )=442.855 E(ELEC)=-16054.449 | | E(HARM)=0.000 E(CDIH)=16.913 E(NCS )=0.000 E(NOE )=38.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.564 E(kin)=40.816 temperature=2.894 | | Etotal =42.343 grad(E)=0.204 E(BOND)=29.396 E(ANGL)=27.639 | | E(DIHE)=7.628 E(IMPR)=13.325 E(VDW )=34.390 E(ELEC)=46.202 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=5.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3670.738 E(kin)=5659.279 temperature=401.308 | | Etotal =-9330.017 grad(E)=30.860 E(BOND)=1881.514 E(ANGL)=1603.892 | | E(DIHE)=2290.922 E(IMPR)=358.065 E(VDW )=373.162 E(ELEC)=-15889.120 | | E(HARM)=0.000 E(CDIH)=15.186 E(NCS )=0.000 E(NOE )=36.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.766 E(kin)=40.919 temperature=2.902 | | Etotal =164.241 grad(E)=0.260 E(BOND)=31.755 E(ANGL)=43.987 | | E(DIHE)=11.213 E(IMPR)=21.151 E(VDW )=55.826 E(ELEC)=158.396 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=5.862 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.00720 -0.02219 0.04422 ang. mom. [amu A/ps] : 6817.46470 57422.98668 5795.98615 kin. ener. [Kcal/mol] : 0.70666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-4126.470 E(kin)=5265.005 temperature=373.349 | | Etotal =-9391.475 grad(E)=30.532 E(BOND)=1812.698 E(ANGL)=1614.751 | | E(DIHE)=2290.945 E(IMPR)=498.392 E(VDW )=409.425 E(ELEC)=-16056.037 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=24.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4456.000 E(kin)=5319.660 temperature=377.225 | | Etotal =-9775.660 grad(E)=30.233 E(BOND)=1744.339 E(ANGL)=1556.927 | | E(DIHE)=2292.012 E(IMPR)=341.305 E(VDW )=375.921 E(ELEC)=-16155.867 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=51.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4314.201 E(kin)=5330.301 temperature=377.979 | | Etotal =-9644.502 grad(E)=30.349 E(BOND)=1807.919 E(ANGL)=1535.715 | | E(DIHE)=2294.299 E(IMPR)=388.805 E(VDW )=373.995 E(ELEC)=-16099.168 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=38.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.187 E(kin)=35.730 temperature=2.534 | | Etotal =106.524 grad(E)=0.235 E(BOND)=36.782 E(ANGL)=43.504 | | E(DIHE)=6.659 E(IMPR)=42.625 E(VDW )=17.505 E(ELEC)=37.488 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4583.065 E(kin)=5321.175 temperature=377.332 | | Etotal =-9904.241 grad(E)=29.983 E(BOND)=1759.751 E(ANGL)=1488.360 | | E(DIHE)=2279.084 E(IMPR)=351.698 E(VDW )=466.069 E(ELEC)=-16289.018 | | E(HARM)=0.000 E(CDIH)=17.396 E(NCS )=0.000 E(NOE )=22.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4519.384 E(kin)=5303.933 temperature=376.109 | | Etotal =-9823.317 grad(E)=30.072 E(BOND)=1789.757 E(ANGL)=1496.279 | | E(DIHE)=2297.730 E(IMPR)=348.350 E(VDW )=451.827 E(ELEC)=-16263.873 | | E(HARM)=0.000 E(CDIH)=16.891 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)=30.073 E(kin)=26.701 temperature=1.893 | | Etotal =41.741 grad(E)=0.205 E(BOND)=26.038 E(ANGL)=19.178 | | E(DIHE)=7.850 E(IMPR)=10.194 E(VDW )=22.635 E(ELEC)=44.501 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4416.793 E(kin)=5317.117 temperature=377.044 | | Etotal =-9733.910 grad(E)=30.210 E(BOND)=1798.838 E(ANGL)=1515.997 | | E(DIHE)=2296.014 E(IMPR)=368.577 E(VDW )=412.911 E(ELEC)=-16181.520 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=38.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.416 E(kin)=34.185 temperature=2.424 | | Etotal =120.576 grad(E)=0.260 E(BOND)=33.135 E(ANGL)=38.974 | | E(DIHE)=7.478 E(IMPR)=37.007 E(VDW )=43.862 E(ELEC)=92.059 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4640.801 E(kin)=5264.925 temperature=373.343 | | Etotal =-9905.726 grad(E)=29.952 E(BOND)=1759.913 E(ANGL)=1456.126 | | E(DIHE)=2286.378 E(IMPR)=324.538 E(VDW )=398.380 E(ELEC)=-16182.641 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=39.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4644.953 E(kin)=5293.850 temperature=375.394 | | Etotal =-9938.803 grad(E)=29.866 E(BOND)=1762.726 E(ANGL)=1471.179 | | E(DIHE)=2289.587 E(IMPR)=344.694 E(VDW )=412.337 E(ELEC)=-16268.041 | | E(HARM)=0.000 E(CDIH)=15.495 E(NCS )=0.000 E(NOE )=33.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.348 E(kin)=35.910 temperature=2.546 | | Etotal =43.920 grad(E)=0.174 E(BOND)=25.388 E(ANGL)=19.374 | | E(DIHE)=10.171 E(IMPR)=18.011 E(VDW )=22.453 E(ELEC)=37.090 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4492.846 E(kin)=5309.361 temperature=376.494 | | Etotal =-9802.207 grad(E)=30.096 E(BOND)=1786.801 E(ANGL)=1501.057 | | E(DIHE)=2293.872 E(IMPR)=360.616 E(VDW )=412.720 E(ELEC)=-16210.360 | | E(HARM)=0.000 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=37.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.291 E(kin)=36.459 temperature=2.585 | | Etotal =140.230 grad(E)=0.286 E(BOND)=35.165 E(ANGL)=39.801 | | E(DIHE)=8.997 E(IMPR)=33.881 E(VDW )=38.088 E(ELEC)=88.158 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=6.545 | | 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 571985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4636.183 E(kin)=5281.296 temperature=374.504 | | Etotal =-9917.479 grad(E)=29.795 E(BOND)=1747.816 E(ANGL)=1443.671 | | E(DIHE)=2312.266 E(IMPR)=348.151 E(VDW )=371.669 E(ELEC)=-16174.399 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=21.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4643.880 E(kin)=5288.661 temperature=375.026 | | Etotal =-9932.541 grad(E)=29.844 E(BOND)=1760.531 E(ANGL)=1485.659 | | E(DIHE)=2295.602 E(IMPR)=338.278 E(VDW )=369.738 E(ELEC)=-16225.964 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=29.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.610 E(kin)=38.632 temperature=2.739 | | Etotal =39.905 grad(E)=0.218 E(BOND)=31.320 E(ANGL)=25.538 | | E(DIHE)=10.019 E(IMPR)=11.391 E(VDW )=14.096 E(ELEC)=32.238 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=3.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4530.605 E(kin)=5304.186 temperature=376.127 | | Etotal =-9834.791 grad(E)=30.033 E(BOND)=1780.233 E(ANGL)=1497.208 | | E(DIHE)=2294.304 E(IMPR)=355.032 E(VDW )=401.974 E(ELEC)=-16214.261 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=35.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.281 E(kin)=38.084 temperature=2.701 | | Etotal =135.394 grad(E)=0.291 E(BOND)=36.084 E(ANGL)=37.358 | | E(DIHE)=9.293 E(IMPR)=31.415 E(VDW )=38.524 E(ELEC)=78.323 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.08216 0.00376 0.02113 ang. mom. [amu A/ps] : 15852.06496-122309.29317 63691.54735 kin. ener. [Kcal/mol] : 2.03845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-4822.636 E(kin)=4936.910 temperature=350.083 | | Etotal =-9759.546 grad(E)=29.788 E(BOND)=1719.013 E(ANGL)=1491.146 | | E(DIHE)=2312.266 E(IMPR)=487.411 E(VDW )=371.669 E(ELEC)=-16174.399 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=21.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5275.147 E(kin)=4914.189 temperature=348.472 | | Etotal =-10189.336 grad(E)=29.135 E(BOND)=1740.440 E(ANGL)=1410.574 | | E(DIHE)=2293.444 E(IMPR)=323.953 E(VDW )=452.404 E(ELEC)=-16465.318 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=42.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5080.190 E(kin)=4991.609 temperature=353.962 | | Etotal =-10071.800 grad(E)=29.057 E(BOND)=1723.227 E(ANGL)=1417.890 | | E(DIHE)=2301.085 E(IMPR)=366.285 E(VDW )=382.251 E(ELEC)=-16311.119 | | E(HARM)=0.000 E(CDIH)=15.137 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.708 E(kin)=50.587 temperature=3.587 | | Etotal =146.298 grad(E)=0.431 E(BOND)=40.132 E(ANGL)=37.969 | | E(DIHE)=7.361 E(IMPR)=33.684 E(VDW )=36.353 E(ELEC)=89.134 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=6.369 | | 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 572487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5384.489 E(kin)=4899.110 temperature=347.403 | | Etotal =-10283.600 grad(E)=28.747 E(BOND)=1694.028 E(ANGL)=1414.573 | | E(DIHE)=2303.908 E(IMPR)=352.516 E(VDW )=507.795 E(ELEC)=-16606.115 | | E(HARM)=0.000 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=38.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5369.584 E(kin)=4947.820 temperature=350.857 | | Etotal =-10317.404 grad(E)=28.668 E(BOND)=1703.029 E(ANGL)=1380.073 | | E(DIHE)=2293.766 E(IMPR)=336.341 E(VDW )=459.779 E(ELEC)=-16541.446 | | E(HARM)=0.000 E(CDIH)=13.886 E(NCS )=0.000 E(NOE )=37.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.717 E(kin)=47.261 temperature=3.351 | | Etotal =46.003 grad(E)=0.290 E(BOND)=29.083 E(ANGL)=25.597 | | E(DIHE)=6.411 E(IMPR)=16.232 E(VDW )=15.137 E(ELEC)=29.251 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5224.887 E(kin)=4969.715 temperature=352.410 | | Etotal =-10194.602 grad(E)=28.862 E(BOND)=1713.128 E(ANGL)=1398.982 | | E(DIHE)=2297.425 E(IMPR)=351.313 E(VDW )=421.015 E(ELEC)=-16426.282 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=35.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.887 E(kin)=53.626 temperature=3.803 | | Etotal =163.829 grad(E)=0.416 E(BOND)=36.472 E(ANGL)=37.496 | | E(DIHE)=7.813 E(IMPR)=30.384 E(VDW )=47.728 E(ELEC)=132.902 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=5.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5383.966 E(kin)=4910.918 temperature=348.240 | | Etotal =-10294.884 grad(E)=28.482 E(BOND)=1685.822 E(ANGL)=1379.027 | | E(DIHE)=2302.912 E(IMPR)=325.169 E(VDW )=492.305 E(ELEC)=-16541.723 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=49.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5404.509 E(kin)=4935.242 temperature=349.965 | | Etotal =-10339.751 grad(E)=28.584 E(BOND)=1705.525 E(ANGL)=1379.742 | | E(DIHE)=2294.123 E(IMPR)=335.783 E(VDW )=510.377 E(ELEC)=-16618.202 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=38.879 | | 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)=18.164 E(kin)=37.793 temperature=2.680 | | Etotal =39.694 grad(E)=0.251 E(BOND)=25.257 E(ANGL)=31.820 | | E(DIHE)=4.539 E(IMPR)=10.255 E(VDW )=18.876 E(ELEC)=44.488 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=7.009 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5284.761 E(kin)=4958.224 temperature=351.595 | | Etotal =-10242.985 grad(E)=28.770 E(BOND)=1710.594 E(ANGL)=1392.569 | | E(DIHE)=2296.324 E(IMPR)=346.136 E(VDW )=450.802 E(ELEC)=-16490.255 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=36.497 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.274 E(kin)=51.549 temperature=3.655 | | Etotal =151.988 grad(E)=0.392 E(BOND)=33.351 E(ANGL)=36.838 | | E(DIHE)=7.070 E(IMPR)=26.535 E(VDW )=58.412 E(ELEC)=143.597 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=6.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5418.304 E(kin)=5008.385 temperature=355.152 | | Etotal =-10426.689 grad(E)=28.641 E(BOND)=1690.318 E(ANGL)=1407.976 | | E(DIHE)=2315.617 E(IMPR)=308.258 E(VDW )=488.364 E(ELEC)=-16677.973 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=27.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5403.393 E(kin)=4943.552 temperature=350.554 | | Etotal =-10346.945 grad(E)=28.611 E(BOND)=1691.528 E(ANGL)=1385.763 | | E(DIHE)=2304.964 E(IMPR)=331.005 E(VDW )=506.467 E(ELEC)=-16617.172 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=37.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.146 E(kin)=40.269 temperature=2.856 | | Etotal =39.694 grad(E)=0.169 E(BOND)=34.459 E(ANGL)=26.812 | | E(DIHE)=9.530 E(IMPR)=13.970 E(VDW )=24.408 E(ELEC)=35.895 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5314.419 E(kin)=4954.556 temperature=351.335 | | Etotal =-10268.975 grad(E)=28.730 E(BOND)=1705.827 E(ANGL)=1390.867 | | E(DIHE)=2298.484 E(IMPR)=342.353 E(VDW )=464.718 E(ELEC)=-16521.985 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=36.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.179 E(kin)=49.384 temperature=3.502 | | Etotal =140.519 grad(E)=0.356 E(BOND)=34.630 E(ANGL)=34.731 | | E(DIHE)=8.613 E(IMPR)=24.896 E(VDW )=57.349 E(ELEC)=137.140 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.06099 0.00794 -0.03697 ang. mom. [amu A/ps] : 63723.68261 -1101.69162 -11816.52973 kin. ener. [Kcal/mol] : 1.45571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-5716.010 E(kin)=4571.719 temperature=324.187 | | Etotal =-10287.729 grad(E)=28.694 E(BOND)=1659.011 E(ANGL)=1454.940 | | E(DIHE)=2315.617 E(IMPR)=431.561 E(VDW )=488.364 E(ELEC)=-16677.973 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=27.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6090.643 E(kin)=4597.883 temperature=326.042 | | Etotal =-10688.527 grad(E)=27.871 E(BOND)=1609.249 E(ANGL)=1328.947 | | E(DIHE)=2320.933 E(IMPR)=313.890 E(VDW )=496.285 E(ELEC)=-16809.204 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=41.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5950.750 E(kin)=4629.362 temperature=328.275 | | Etotal =-10580.112 grad(E)=28.229 E(BOND)=1639.639 E(ANGL)=1349.168 | | E(DIHE)=2302.978 E(IMPR)=353.119 E(VDW )=480.055 E(ELEC)=-16756.144 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=37.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.308 E(kin)=41.606 temperature=2.950 | | Etotal =121.331 grad(E)=0.340 E(BOND)=25.995 E(ANGL)=33.860 | | E(DIHE)=11.011 E(IMPR)=31.921 E(VDW )=15.654 E(ELEC)=56.484 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=7.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6258.818 E(kin)=4582.368 temperature=324.942 | | Etotal =-10841.186 grad(E)=27.548 E(BOND)=1584.835 E(ANGL)=1296.160 | | E(DIHE)=2294.543 E(IMPR)=340.177 E(VDW )=613.213 E(ELEC)=-17022.381 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=35.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6158.880 E(kin)=4603.382 temperature=326.432 | | Etotal =-10762.262 grad(E)=27.952 E(BOND)=1616.292 E(ANGL)=1317.998 | | E(DIHE)=2303.545 E(IMPR)=327.008 E(VDW )=528.497 E(ELEC)=-16904.083 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=34.758 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.064 E(kin)=31.510 temperature=2.234 | | Etotal =67.935 grad(E)=0.266 E(BOND)=19.677 E(ANGL)=20.188 | | E(DIHE)=8.204 E(IMPR)=12.282 E(VDW )=33.098 E(ELEC)=85.862 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=2.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6054.815 E(kin)=4616.372 temperature=327.354 | | Etotal =-10671.187 grad(E)=28.091 E(BOND)=1627.966 E(ANGL)=1333.583 | | E(DIHE)=2303.262 E(IMPR)=340.064 E(VDW )=504.276 E(ELEC)=-16830.114 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=36.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.010 E(kin)=39.124 temperature=2.774 | | Etotal =134.025 grad(E)=0.336 E(BOND)=25.841 E(ANGL)=31.936 | | E(DIHE)=9.713 E(IMPR)=27.484 E(VDW )=35.453 E(ELEC)=103.696 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6331.268 E(kin)=4636.011 temperature=328.746 | | Etotal =-10967.279 grad(E)=27.341 E(BOND)=1595.223 E(ANGL)=1229.557 | | E(DIHE)=2284.932 E(IMPR)=324.350 E(VDW )=612.659 E(ELEC)=-17075.510 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=42.332 | | 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)=-6270.267 E(kin)=4593.021 temperature=325.698 | | Etotal =-10863.289 grad(E)=27.781 E(BOND)=1609.626 E(ANGL)=1287.195 | | E(DIHE)=2291.087 E(IMPR)=313.974 E(VDW )=549.069 E(ELEC)=-16969.163 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=39.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.924 E(kin)=37.408 temperature=2.653 | | Etotal =49.517 grad(E)=0.438 E(BOND)=24.450 E(ANGL)=28.522 | | E(DIHE)=5.272 E(IMPR)=16.665 E(VDW )=43.988 E(ELEC)=59.437 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=5.722 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6126.632 E(kin)=4608.589 temperature=326.802 | | Etotal =-10735.221 grad(E)=27.987 E(BOND)=1621.852 E(ANGL)=1318.120 | | E(DIHE)=2299.204 E(IMPR)=331.367 E(VDW )=519.207 E(ELEC)=-16876.464 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=37.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.793 E(kin)=40.101 temperature=2.844 | | Etotal =144.890 grad(E)=0.401 E(BOND)=26.817 E(ANGL)=37.806 | | E(DIHE)=10.252 E(IMPR)=27.339 E(VDW )=43.918 E(ELEC)=112.440 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6417.176 E(kin)=4560.027 temperature=323.358 | | Etotal =-10977.203 grad(E)=27.329 E(BOND)=1604.588 E(ANGL)=1314.445 | | E(DIHE)=2294.968 E(IMPR)=286.866 E(VDW )=703.496 E(ELEC)=-17230.908 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=38.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6410.384 E(kin)=4592.269 temperature=325.644 | | Etotal =-11002.653 grad(E)=27.555 E(BOND)=1602.160 E(ANGL)=1295.093 | | E(DIHE)=2288.287 E(IMPR)=295.655 E(VDW )=638.256 E(ELEC)=-17167.169 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=33.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.123 E(kin)=38.285 temperature=2.715 | | Etotal =48.952 grad(E)=0.317 E(BOND)=21.111 E(ANGL)=29.987 | | E(DIHE)=7.834 E(IMPR)=10.605 E(VDW )=44.294 E(ELEC)=66.488 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6197.570 E(kin)=4604.509 temperature=326.512 | | Etotal =-10802.079 grad(E)=27.879 E(BOND)=1616.929 E(ANGL)=1312.363 | | E(DIHE)=2296.474 E(IMPR)=322.439 E(VDW )=548.969 E(ELEC)=-16949.140 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=36.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.028 E(kin)=40.280 temperature=2.856 | | Etotal =172.493 grad(E)=0.425 E(BOND)=26.898 E(ANGL)=37.366 | | E(DIHE)=10.794 E(IMPR)=28.771 E(VDW )=67.782 E(ELEC)=162.582 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=6.402 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.01042 0.00213 0.00970 ang. mom. [amu A/ps] : 162348.62145-133171.31539 169681.16909 kin. ener. [Kcal/mol] : 0.05860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-6588.930 E(kin)=4259.510 temperature=302.048 | | Etotal =-10848.441 grad(E)=27.510 E(BOND)=1576.679 E(ANGL)=1359.056 | | E(DIHE)=2294.968 E(IMPR)=398.926 E(VDW )=703.496 E(ELEC)=-17230.908 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=38.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7053.262 E(kin)=4262.022 temperature=302.226 | | Etotal =-11315.283 grad(E)=26.420 E(BOND)=1507.416 E(ANGL)=1193.540 | | E(DIHE)=2288.898 E(IMPR)=313.887 E(VDW )=618.158 E(ELEC)=-17299.504 | | E(HARM)=0.000 E(CDIH)=16.033 E(NCS )=0.000 E(NOE )=46.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6930.143 E(kin)=4286.909 temperature=303.991 | | Etotal =-11217.052 grad(E)=26.903 E(BOND)=1552.179 E(ANGL)=1244.502 | | E(DIHE)=2289.690 E(IMPR)=312.403 E(VDW )=613.693 E(ELEC)=-17279.888 | | E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=35.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.984 E(kin)=63.151 temperature=4.478 | | Etotal =144.069 grad(E)=0.329 E(BOND)=31.349 E(ANGL)=37.077 | | E(DIHE)=9.666 E(IMPR)=25.317 E(VDW )=34.758 E(ELEC)=37.036 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7095.918 E(kin)=4243.709 temperature=300.927 | | Etotal =-11339.626 grad(E)=26.765 E(BOND)=1553.188 E(ANGL)=1210.784 | | E(DIHE)=2300.217 E(IMPR)=280.235 E(VDW )=650.102 E(ELEC)=-17385.097 | | E(HARM)=0.000 E(CDIH)=19.395 E(NCS )=0.000 E(NOE )=31.550 | | 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)=-7088.590 E(kin)=4236.665 temperature=300.428 | | Etotal =-11325.256 grad(E)=26.650 E(BOND)=1531.881 E(ANGL)=1216.356 | | E(DIHE)=2281.590 E(IMPR)=293.792 E(VDW )=616.574 E(ELEC)=-17317.946 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=38.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.842 E(kin)=26.034 temperature=1.846 | | Etotal =25.633 grad(E)=0.195 E(BOND)=21.226 E(ANGL)=17.843 | | E(DIHE)=6.275 E(IMPR)=8.601 E(VDW )=23.763 E(ELEC)=26.261 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=5.317 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7009.367 E(kin)=4261.787 temperature=302.209 | | Etotal =-11271.154 grad(E)=26.777 E(BOND)=1542.030 E(ANGL)=1230.429 | | E(DIHE)=2285.640 E(IMPR)=303.097 E(VDW )=615.133 E(ELEC)=-17298.917 | | E(HARM)=0.000 E(CDIH)=14.491 E(NCS )=0.000 E(NOE )=36.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.891 E(kin)=54.443 temperature=3.861 | | Etotal =116.762 grad(E)=0.299 E(BOND)=28.630 E(ANGL)=32.321 | | E(DIHE)=9.100 E(IMPR)=21.073 E(VDW )=29.807 E(ELEC)=37.320 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=4.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7100.481 E(kin)=4280.066 temperature=303.506 | | Etotal =-11380.546 grad(E)=26.358 E(BOND)=1506.952 E(ANGL)=1220.996 | | E(DIHE)=2306.423 E(IMPR)=271.586 E(VDW )=552.543 E(ELEC)=-17294.031 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=41.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7095.843 E(kin)=4231.752 temperature=300.080 | | Etotal =-11327.595 grad(E)=26.615 E(BOND)=1538.945 E(ANGL)=1215.025 | | E(DIHE)=2306.264 E(IMPR)=288.269 E(VDW )=606.436 E(ELEC)=-17332.193 | | E(HARM)=0.000 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=37.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.922 E(kin)=32.136 temperature=2.279 | | Etotal =33.223 grad(E)=0.278 E(BOND)=21.447 E(ANGL)=26.075 | | E(DIHE)=8.674 E(IMPR)=14.548 E(VDW )=22.241 E(ELEC)=21.755 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7038.192 E(kin)=4251.775 temperature=301.499 | | Etotal =-11289.968 grad(E)=26.723 E(BOND)=1541.002 E(ANGL)=1225.294 | | E(DIHE)=2292.515 E(IMPR)=298.155 E(VDW )=612.234 E(ELEC)=-17310.009 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=37.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.604 E(kin)=50.207 temperature=3.560 | | Etotal =100.821 grad(E)=0.302 E(BOND)=26.493 E(ANGL)=31.238 | | E(DIHE)=13.221 E(IMPR)=20.382 E(VDW )=27.821 E(ELEC)=36.501 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=6.068 | | 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 585797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7162.735 E(kin)=4221.580 temperature=299.358 | | Etotal =-11384.315 grad(E)=26.432 E(BOND)=1537.293 E(ANGL)=1171.594 | | E(DIHE)=2303.646 E(IMPR)=298.718 E(VDW )=547.231 E(ELEC)=-17302.840 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=44.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7126.013 E(kin)=4236.781 temperature=300.436 | | Etotal =-11362.794 grad(E)=26.565 E(BOND)=1520.942 E(ANGL)=1208.367 | | E(DIHE)=2302.792 E(IMPR)=290.144 E(VDW )=607.181 E(ELEC)=-17343.366 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=36.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.545 E(kin)=27.988 temperature=1.985 | | Etotal =36.632 grad(E)=0.206 E(BOND)=30.823 E(ANGL)=28.039 | | E(DIHE)=5.436 E(IMPR)=13.345 E(VDW )=44.230 E(ELEC)=50.313 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7060.147 E(kin)=4248.027 temperature=301.234 | | Etotal =-11308.174 grad(E)=26.683 E(BOND)=1535.987 E(ANGL)=1221.063 | | E(DIHE)=2295.084 E(IMPR)=296.152 E(VDW )=610.971 E(ELEC)=-17318.348 | | E(HARM)=0.000 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=36.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.459 E(kin)=46.136 temperature=3.272 | | Etotal =94.623 grad(E)=0.289 E(BOND)=28.972 E(ANGL)=31.339 | | E(DIHE)=12.582 E(IMPR)=19.187 E(VDW )=32.778 E(ELEC)=42.904 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.04311 0.00653 0.07457 ang. mom. [amu A/ps] : 313.50957 -42841.60568 152560.96297 kin. ener. [Kcal/mol] : 2.10957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-7449.597 E(kin)=3831.686 temperature=271.710 | | Etotal =-11281.283 grad(E)=26.717 E(BOND)=1509.834 E(ANGL)=1208.916 | | E(DIHE)=2303.646 E(IMPR)=391.887 E(VDW )=547.231 E(ELEC)=-17302.840 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=44.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7855.765 E(kin)=3954.791 temperature=280.440 | | Etotal =-11810.556 grad(E)=25.464 E(BOND)=1444.359 E(ANGL)=1138.871 | | E(DIHE)=2303.568 E(IMPR)=272.376 E(VDW )=687.867 E(ELEC)=-17706.606 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=41.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7687.386 E(kin)=3930.199 temperature=278.696 | | Etotal =-11617.585 grad(E)=26.073 E(BOND)=1477.081 E(ANGL)=1152.473 | | E(DIHE)=2304.254 E(IMPR)=296.706 E(VDW )=620.251 E(ELEC)=-17516.347 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=36.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.699 E(kin)=34.886 temperature=2.474 | | Etotal =118.072 grad(E)=0.344 E(BOND)=29.228 E(ANGL)=23.705 | | E(DIHE)=4.005 E(IMPR)=19.937 E(VDW )=34.968 E(ELEC)=104.132 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=3.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7923.061 E(kin)=3882.341 temperature=275.302 | | Etotal =-11805.402 grad(E)=25.594 E(BOND)=1468.559 E(ANGL)=1092.863 | | E(DIHE)=2296.771 E(IMPR)=266.317 E(VDW )=668.450 E(ELEC)=-17650.908 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=38.034 | | 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)=-7931.567 E(kin)=3884.556 temperature=275.459 | | Etotal =-11816.123 grad(E)=25.703 E(BOND)=1457.538 E(ANGL)=1122.938 | | E(DIHE)=2298.508 E(IMPR)=276.853 E(VDW )=681.841 E(ELEC)=-17704.893 | | E(HARM)=0.000 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=39.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.362 E(kin)=28.517 temperature=2.022 | | Etotal =28.613 grad(E)=0.157 E(BOND)=21.961 E(ANGL)=18.694 | | E(DIHE)=6.141 E(IMPR)=11.572 E(VDW )=32.077 E(ELEC)=45.504 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7809.477 E(kin)=3907.377 temperature=277.078 | | Etotal =-11716.854 grad(E)=25.888 E(BOND)=1467.310 E(ANGL)=1137.705 | | E(DIHE)=2301.381 E(IMPR)=286.779 E(VDW )=651.046 E(ELEC)=-17610.620 | | E(HARM)=0.000 E(CDIH)=11.449 E(NCS )=0.000 E(NOE )=38.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.748 E(kin)=39.191 temperature=2.779 | | Etotal =131.279 grad(E)=0.325 E(BOND)=27.636 E(ANGL)=25.957 | | E(DIHE)=5.927 E(IMPR)=19.085 E(VDW )=45.543 E(ELEC)=123.873 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7952.545 E(kin)=3933.275 temperature=278.914 | | Etotal =-11885.821 grad(E)=25.287 E(BOND)=1414.993 E(ANGL)=1102.032 | | E(DIHE)=2301.929 E(IMPR)=274.806 E(VDW )=725.096 E(ELEC)=-17758.052 | | E(HARM)=0.000 E(CDIH)=17.226 E(NCS )=0.000 E(NOE )=36.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7935.590 E(kin)=3882.800 temperature=275.335 | | Etotal =-11818.390 grad(E)=25.698 E(BOND)=1452.131 E(ANGL)=1112.702 | | E(DIHE)=2287.897 E(IMPR)=277.157 E(VDW )=688.962 E(ELEC)=-17686.003 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=35.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.710 E(kin)=27.242 temperature=1.932 | | Etotal =27.897 grad(E)=0.231 E(BOND)=25.014 E(ANGL)=19.396 | | E(DIHE)=8.950 E(IMPR)=8.456 E(VDW )=28.328 E(ELEC)=39.860 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7851.514 E(kin)=3899.185 temperature=276.497 | | Etotal =-11750.699 grad(E)=25.825 E(BOND)=1462.250 E(ANGL)=1129.371 | | E(DIHE)=2296.886 E(IMPR)=283.572 E(VDW )=663.685 E(ELEC)=-17635.748 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=37.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.972 E(kin)=37.491 temperature=2.659 | | Etotal =118.490 grad(E)=0.310 E(BOND)=27.730 E(ANGL)=26.712 | | E(DIHE)=9.514 E(IMPR)=16.948 E(VDW )=44.382 E(ELEC)=109.645 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=4.925 | | 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 590575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7965.432 E(kin)=3899.689 temperature=276.532 | | Etotal =-11865.121 grad(E)=25.574 E(BOND)=1487.394 E(ANGL)=1116.778 | | E(DIHE)=2294.498 E(IMPR)=277.794 E(VDW )=684.753 E(ELEC)=-17773.818 | | E(HARM)=0.000 E(CDIH)=10.515 E(NCS )=0.000 E(NOE )=36.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7980.173 E(kin)=3878.993 temperature=275.065 | | Etotal =-11859.165 grad(E)=25.655 E(BOND)=1446.781 E(ANGL)=1111.194 | | E(DIHE)=2293.203 E(IMPR)=271.097 E(VDW )=685.468 E(ELEC)=-17714.729 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=35.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.534 E(kin)=31.491 temperature=2.233 | | Etotal =36.789 grad(E)=0.272 E(BOND)=22.102 E(ANGL)=25.849 | | E(DIHE)=4.328 E(IMPR)=9.944 E(VDW )=14.379 E(ELEC)=26.839 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=3.200 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7883.679 E(kin)=3894.137 temperature=276.139 | | Etotal =-11777.816 grad(E)=25.782 E(BOND)=1458.383 E(ANGL)=1124.827 | | E(DIHE)=2295.966 E(IMPR)=280.453 E(VDW )=669.131 E(ELEC)=-17655.493 | | E(HARM)=0.000 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=36.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.100 E(kin)=37.129 temperature=2.633 | | Etotal =114.342 grad(E)=0.310 E(BOND)=27.271 E(ANGL)=27.643 | | E(DIHE)=8.667 E(IMPR)=16.411 E(VDW )=40.224 E(ELEC)=101.815 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.03542 -0.00598 0.00631 ang. mom. [amu A/ps] :-234777.54818 78448.17441-229725.21830 kin. ener. [Kcal/mol] : 0.37596 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-8237.956 E(kin)=3525.401 temperature=249.991 | | Etotal =-11763.356 grad(E)=26.027 E(BOND)=1462.073 E(ANGL)=1157.035 | | E(DIHE)=2294.498 E(IMPR)=364.622 E(VDW )=684.753 E(ELEC)=-17773.818 | | E(HARM)=0.000 E(CDIH)=10.515 E(NCS )=0.000 E(NOE )=36.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8713.007 E(kin)=3578.794 temperature=253.777 | | Etotal =-12291.802 grad(E)=24.627 E(BOND)=1371.622 E(ANGL)=1037.641 | | E(DIHE)=2297.263 E(IMPR)=260.414 E(VDW )=744.879 E(ELEC)=-18055.112 | | E(HARM)=0.000 E(CDIH)=12.538 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)=-8522.026 E(kin)=3583.948 temperature=254.143 | | Etotal =-12105.974 grad(E)=25.179 E(BOND)=1383.733 E(ANGL)=1074.983 | | E(DIHE)=2296.613 E(IMPR)=274.635 E(VDW )=705.111 E(ELEC)=-17892.747 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=37.514 | | 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)=140.841 E(kin)=38.900 temperature=2.758 | | Etotal =123.202 grad(E)=0.369 E(BOND)=34.520 E(ANGL)=36.520 | | E(DIHE)=4.625 E(IMPR)=19.725 E(VDW )=27.661 E(ELEC)=88.251 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=3.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8773.240 E(kin)=3515.742 temperature=249.306 | | Etotal =-12288.982 grad(E)=24.859 E(BOND)=1399.468 E(ANGL)=1036.886 | | E(DIHE)=2300.835 E(IMPR)=264.435 E(VDW )=689.805 E(ELEC)=-18031.203 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=36.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8748.408 E(kin)=3531.972 temperature=250.457 | | Etotal =-12280.380 grad(E)=24.782 E(BOND)=1354.529 E(ANGL)=1035.204 | | E(DIHE)=2292.829 E(IMPR)=268.531 E(VDW )=725.622 E(ELEC)=-18002.519 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=34.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.103 E(kin)=29.697 temperature=2.106 | | Etotal =31.052 grad(E)=0.143 E(BOND)=28.940 E(ANGL)=12.180 | | E(DIHE)=3.921 E(IMPR)=10.099 E(VDW )=29.355 E(ELEC)=24.817 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=3.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8635.217 E(kin)=3557.960 temperature=252.300 | | Etotal =-12193.177 grad(E)=24.981 E(BOND)=1369.131 E(ANGL)=1055.094 | | E(DIHE)=2294.721 E(IMPR)=271.583 E(VDW )=715.367 E(ELEC)=-17947.633 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=35.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.308 E(kin)=43.277 temperature=3.069 | | Etotal =125.203 grad(E)=0.343 E(BOND)=35.040 E(ANGL)=33.714 | | E(DIHE)=4.686 E(IMPR)=15.964 E(VDW )=30.309 E(ELEC)=84.938 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8855.421 E(kin)=3557.978 temperature=252.301 | | Etotal =-12413.399 grad(E)=24.327 E(BOND)=1356.258 E(ANGL)=1018.739 | | E(DIHE)=2287.709 E(IMPR)=268.029 E(VDW )=714.907 E(ELEC)=-18108.311 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=37.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8818.408 E(kin)=3536.247 temperature=250.760 | | Etotal =-12354.655 grad(E)=24.666 E(BOND)=1345.757 E(ANGL)=1034.654 | | E(DIHE)=2293.049 E(IMPR)=270.954 E(VDW )=677.810 E(ELEC)=-18029.783 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=39.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.078 E(kin)=20.703 temperature=1.468 | | Etotal =33.052 grad(E)=0.169 E(BOND)=25.576 E(ANGL)=14.343 | | E(DIHE)=8.826 E(IMPR)=13.201 E(VDW )=17.456 E(ELEC)=35.460 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8696.281 E(kin)=3550.722 temperature=251.787 | | Etotal =-12247.003 grad(E)=24.876 E(BOND)=1361.340 E(ANGL)=1048.281 | | E(DIHE)=2294.164 E(IMPR)=271.373 E(VDW )=702.848 E(ELEC)=-17975.017 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=36.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.665 E(kin)=38.681 temperature=2.743 | | Etotal =128.877 grad(E)=0.331 E(BOND)=34.029 E(ANGL)=30.317 | | E(DIHE)=6.421 E(IMPR)=15.102 E(VDW )=32.053 E(ELEC)=82.028 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=4.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8856.417 E(kin)=3513.710 temperature=249.162 | | Etotal =-12370.127 grad(E)=24.648 E(BOND)=1347.972 E(ANGL)=1042.654 | | E(DIHE)=2306.550 E(IMPR)=273.961 E(VDW )=767.477 E(ELEC)=-18151.216 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=30.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8864.982 E(kin)=3524.831 temperature=249.951 | | Etotal =-12389.813 grad(E)=24.591 E(BOND)=1346.577 E(ANGL)=1037.021 | | E(DIHE)=2304.768 E(IMPR)=269.231 E(VDW )=725.106 E(ELEC)=-18118.200 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=36.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.016 E(kin)=27.117 temperature=1.923 | | Etotal =27.351 grad(E)=0.230 E(BOND)=29.138 E(ANGL)=19.022 | | E(DIHE)=13.686 E(IMPR)=10.255 E(VDW )=15.195 E(ELEC)=24.698 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=3.030 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8738.456 E(kin)=3544.249 temperature=251.328 | | Etotal =-12282.705 grad(E)=24.805 E(BOND)=1357.649 E(ANGL)=1045.466 | | E(DIHE)=2296.815 E(IMPR)=270.838 E(VDW )=708.412 E(ELEC)=-18010.812 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=36.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.346 E(kin)=37.838 temperature=2.683 | | Etotal =128.327 grad(E)=0.333 E(BOND)=33.490 E(ANGL)=28.348 | | E(DIHE)=9.942 E(IMPR)=14.079 E(VDW )=30.351 E(ELEC)=95.094 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.00266 -0.00667 0.00854 ang. mom. [amu A/ps] : 19246.52798 112855.14266 -14785.95127 kin. ener. [Kcal/mol] : 0.03520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-9106.236 E(kin)=3168.148 temperature=224.658 | | Etotal =-12274.385 grad(E)=25.466 E(BOND)=1323.257 E(ANGL)=1080.454 | | E(DIHE)=2306.550 E(IMPR)=356.618 E(VDW )=767.477 E(ELEC)=-18151.216 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=30.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9564.177 E(kin)=3220.111 temperature=228.343 | | Etotal =-12784.288 grad(E)=24.679 E(BOND)=1266.846 E(ANGL)=980.734 | | E(DIHE)=2297.892 E(IMPR)=263.700 E(VDW )=707.590 E(ELEC)=-18345.441 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=35.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9371.424 E(kin)=3230.782 temperature=229.099 | | Etotal =-12602.206 grad(E)=24.719 E(BOND)=1302.721 E(ANGL)=980.720 | | E(DIHE)=2306.690 E(IMPR)=269.500 E(VDW )=715.566 E(ELEC)=-18222.144 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=33.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.314 E(kin)=29.191 temperature=2.070 | | Etotal =133.495 grad(E)=0.352 E(BOND)=26.494 E(ANGL)=33.285 | | E(DIHE)=6.535 E(IMPR)=16.845 E(VDW )=19.923 E(ELEC)=83.013 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=3.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9668.541 E(kin)=3157.919 temperature=223.932 | | Etotal =-12826.459 grad(E)=24.343 E(BOND)=1345.172 E(ANGL)=946.801 | | E(DIHE)=2303.399 E(IMPR)=241.787 E(VDW )=856.213 E(ELEC)=-18571.921 | | E(HARM)=0.000 E(CDIH)=16.269 E(NCS )=0.000 E(NOE )=35.821 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9623.670 E(kin)=3184.098 temperature=225.789 | | Etotal =-12807.768 grad(E)=24.192 E(BOND)=1288.224 E(ANGL)=959.387 | | E(DIHE)=2295.045 E(IMPR)=243.880 E(VDW )=787.208 E(ELEC)=-18432.450 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=38.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.370 E(kin)=24.085 temperature=1.708 | | Etotal =30.388 grad(E)=0.214 E(BOND)=26.779 E(ANGL)=18.370 | | E(DIHE)=6.675 E(IMPR)=12.016 E(VDW )=71.399 E(ELEC)=88.469 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=2.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9497.547 E(kin)=3207.440 temperature=227.444 | | Etotal =-12704.987 grad(E)=24.455 E(BOND)=1295.473 E(ANGL)=970.053 | | E(DIHE)=2300.868 E(IMPR)=256.690 E(VDW )=751.387 E(ELEC)=-18327.297 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=35.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.763 E(kin)=35.510 temperature=2.518 | | Etotal =141.195 grad(E)=0.393 E(BOND)=27.606 E(ANGL)=28.921 | | E(DIHE)=8.805 E(IMPR)=19.447 E(VDW )=63.486 E(ELEC)=135.706 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=3.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9776.479 E(kin)=3159.316 temperature=224.032 | | Etotal =-12935.795 grad(E)=24.005 E(BOND)=1274.236 E(ANGL)=930.354 | | E(DIHE)=2283.443 E(IMPR)=242.559 E(VDW )=800.719 E(ELEC)=-18525.197 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=42.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9742.803 E(kin)=3185.709 temperature=225.903 | | Etotal =-12928.512 grad(E)=23.993 E(BOND)=1267.055 E(ANGL)=939.332 | | E(DIHE)=2295.408 E(IMPR)=247.593 E(VDW )=812.586 E(ELEC)=-18540.991 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=37.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.919 E(kin)=22.514 temperature=1.597 | | Etotal =32.134 grad(E)=0.239 E(BOND)=23.082 E(ANGL)=16.495 | | E(DIHE)=7.333 E(IMPR)=9.295 E(VDW )=13.524 E(ELEC)=14.615 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=3.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9579.299 E(kin)=3200.196 temperature=226.930 | | Etotal =-12779.495 grad(E)=24.301 E(BOND)=1286.000 E(ANGL)=959.813 | | E(DIHE)=2299.048 E(IMPR)=253.658 E(VDW )=771.787 E(ELEC)=-18398.529 | | E(HARM)=0.000 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=36.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.846 E(kin)=33.385 temperature=2.367 | | Etotal =157.283 grad(E)=0.412 E(BOND)=29.413 E(ANGL)=29.293 | | E(DIHE)=8.731 E(IMPR)=17.300 E(VDW )=59.835 E(ELEC)=149.988 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9737.643 E(kin)=3187.359 temperature=226.020 | | Etotal =-12925.002 grad(E)=23.968 E(BOND)=1298.350 E(ANGL)=954.159 | | E(DIHE)=2297.588 E(IMPR)=232.986 E(VDW )=778.771 E(ELEC)=-18528.281 | | E(HARM)=0.000 E(CDIH)=10.573 E(NCS )=0.000 E(NOE )=30.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9737.194 E(kin)=3168.892 temperature=224.711 | | Etotal =-12906.086 grad(E)=24.003 E(BOND)=1268.138 E(ANGL)=944.483 | | E(DIHE)=2298.750 E(IMPR)=239.679 E(VDW )=815.308 E(ELEC)=-18519.401 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=35.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.173 E(kin)=22.347 temperature=1.585 | | Etotal =26.227 grad(E)=0.231 E(BOND)=22.318 E(ANGL)=20.586 | | E(DIHE)=6.622 E(IMPR)=7.061 E(VDW )=21.029 E(ELEC)=18.866 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9618.773 E(kin)=3192.370 temperature=226.376 | | Etotal =-12811.143 grad(E)=24.227 E(BOND)=1281.535 E(ANGL)=955.980 | | E(DIHE)=2298.973 E(IMPR)=250.163 E(VDW )=782.667 E(ELEC)=-18428.747 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=35.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.814 E(kin)=33.830 temperature=2.399 | | Etotal =147.411 grad(E)=0.396 E(BOND)=28.865 E(ANGL)=28.170 | | E(DIHE)=8.256 E(IMPR)=16.540 E(VDW )=56.133 E(ELEC)=140.359 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.00130 -0.03350 0.00313 ang. mom. [amu A/ps] : 24707.54396 101853.54666 161710.65555 kin. ener. [Kcal/mol] : 0.32053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-10054.899 E(kin)=2837.437 temperature=201.207 | | Etotal =-12892.336 grad(E)=24.160 E(BOND)=1277.772 E(ANGL)=989.819 | | E(DIHE)=2297.588 E(IMPR)=250.571 E(VDW )=778.771 E(ELEC)=-18528.281 | | E(HARM)=0.000 E(CDIH)=10.573 E(NCS )=0.000 E(NOE )=30.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10429.747 E(kin)=2819.399 temperature=199.928 | | Etotal =-13249.145 grad(E)=22.841 E(BOND)=1217.435 E(ANGL)=875.238 | | E(DIHE)=2299.098 E(IMPR)=211.449 E(VDW )=805.918 E(ELEC)=-18699.355 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=33.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10295.439 E(kin)=2865.300 temperature=203.183 | | Etotal =-13160.740 grad(E)=23.175 E(BOND)=1235.515 E(ANGL)=881.946 | | E(DIHE)=2297.234 E(IMPR)=222.756 E(VDW )=783.457 E(ELEC)=-18625.969 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=34.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.797 E(kin)=34.839 temperature=2.470 | | Etotal =89.631 grad(E)=0.321 E(BOND)=35.510 E(ANGL)=30.860 | | E(DIHE)=6.299 E(IMPR)=9.173 E(VDW )=26.808 E(ELEC)=72.919 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10546.683 E(kin)=2798.656 temperature=198.457 | | Etotal =-13345.338 grad(E)=22.553 E(BOND)=1233.674 E(ANGL)=844.359 | | E(DIHE)=2295.195 E(IMPR)=204.695 E(VDW )=935.953 E(ELEC)=-18912.304 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=38.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10510.250 E(kin)=2834.008 temperature=200.964 | | Etotal =-13344.258 grad(E)=22.739 E(BOND)=1214.481 E(ANGL)=856.315 | | E(DIHE)=2304.887 E(IMPR)=211.756 E(VDW )=858.755 E(ELEC)=-18836.937 | | E(HARM)=0.000 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=34.726 | | 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)=40.402 E(kin)=25.498 temperature=1.808 | | Etotal =38.027 grad(E)=0.258 E(BOND)=28.164 E(ANGL)=15.332 | | E(DIHE)=3.956 E(IMPR)=9.795 E(VDW )=71.718 E(ELEC)=93.442 | | E(HARM)=0.000 E(CDIH)=1.684 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 100 steps ----------------------------- | E(kin)+E(total)=-10402.845 E(kin)=2849.654 temperature=202.073 | | Etotal =-13252.499 grad(E)=22.957 E(BOND)=1224.998 E(ANGL)=869.130 | | E(DIHE)=2301.061 E(IMPR)=217.256 E(VDW )=821.106 E(ELEC)=-18731.453 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=34.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.572 E(kin)=34.304 temperature=2.433 | | Etotal =114.715 grad(E)=0.364 E(BOND)=33.730 E(ANGL)=27.531 | | E(DIHE)=6.505 E(IMPR)=10.968 E(VDW )=65.944 E(ELEC)=134.726 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10599.536 E(kin)=2858.704 temperature=202.715 | | Etotal =-13458.240 grad(E)=22.419 E(BOND)=1154.880 E(ANGL)=845.778 | | E(DIHE)=2287.795 E(IMPR)=221.040 E(VDW )=875.833 E(ELEC)=-18883.473 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=30.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10585.736 E(kin)=2828.396 temperature=200.566 | | Etotal =-13414.133 grad(E)=22.640 E(BOND)=1206.333 E(ANGL)=845.399 | | E(DIHE)=2295.423 E(IMPR)=217.340 E(VDW )=898.951 E(ELEC)=-18924.073 | | E(HARM)=0.000 E(CDIH)=11.653 E(NCS )=0.000 E(NOE )=34.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.063 E(kin)=20.934 temperature=1.484 | | Etotal =33.153 grad(E)=0.221 E(BOND)=21.800 E(ANGL)=19.432 | | E(DIHE)=4.861 E(IMPR)=7.861 E(VDW )=15.549 E(ELEC)=28.934 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=3.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10463.808 E(kin)=2842.568 temperature=201.571 | | Etotal =-13306.377 grad(E)=22.851 E(BOND)=1218.776 E(ANGL)=861.220 | | E(DIHE)=2299.181 E(IMPR)=217.284 E(VDW )=847.054 E(ELEC)=-18795.659 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=34.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.449 E(kin)=32.109 temperature=2.277 | | Etotal =122.250 grad(E)=0.356 E(BOND)=31.532 E(ANGL)=27.501 | | E(DIHE)=6.569 E(IMPR)=10.040 E(VDW )=65.774 E(ELEC)=143.613 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10641.585 E(kin)=2816.448 temperature=199.718 | | Etotal =-13458.033 grad(E)=22.483 E(BOND)=1164.502 E(ANGL)=857.822 | | E(DIHE)=2298.532 E(IMPR)=220.001 E(VDW )=892.514 E(ELEC)=-18937.112 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=34.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10613.186 E(kin)=2824.756 temperature=200.307 | | Etotal =-13437.942 grad(E)=22.582 E(BOND)=1206.393 E(ANGL)=847.173 | | E(DIHE)=2291.954 E(IMPR)=217.532 E(VDW )=881.054 E(ELEC)=-18923.672 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=32.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.812 E(kin)=18.672 temperature=1.324 | | Etotal =30.751 grad(E)=0.165 E(BOND)=22.884 E(ANGL)=18.099 | | E(DIHE)=6.638 E(IMPR)=5.938 E(VDW )=9.780 E(ELEC)=36.721 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10501.153 E(kin)=2838.115 temperature=201.255 | | Etotal =-13339.268 grad(E)=22.784 E(BOND)=1215.681 E(ANGL)=857.708 | | E(DIHE)=2297.375 E(IMPR)=217.346 E(VDW )=855.554 E(ELEC)=-18827.663 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=33.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.082 E(kin)=30.330 temperature=2.151 | | Etotal =121.206 grad(E)=0.340 E(BOND)=30.090 E(ANGL)=26.194 | | E(DIHE)=7.292 E(IMPR)=9.188 E(VDW )=59.037 E(ELEC)=137.398 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=2.940 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.00251 0.02619 0.00597 ang. mom. [amu A/ps] : -93330.17693 120085.20556 -74097.71788 kin. ener. [Kcal/mol] : 0.20573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-10989.492 E(kin)=2449.287 temperature=173.682 | | Etotal =-13438.779 grad(E)=22.540 E(BOND)=1145.676 E(ANGL)=889.230 | | E(DIHE)=2298.532 E(IMPR)=226.674 E(VDW )=892.514 E(ELEC)=-18937.112 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=34.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11317.421 E(kin)=2505.082 temperature=177.639 | | Etotal =-13822.503 grad(E)=21.362 E(BOND)=1099.081 E(ANGL)=815.844 | | E(DIHE)=2295.121 E(IMPR)=206.645 E(VDW )=903.644 E(ELEC)=-19186.653 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=32.478 | | 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)=-11187.244 E(kin)=2508.785 temperature=177.902 | | Etotal =-13696.029 grad(E)=21.818 E(BOND)=1153.860 E(ANGL)=806.919 | | E(DIHE)=2295.380 E(IMPR)=207.072 E(VDW )=900.252 E(ELEC)=-19106.460 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=35.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.154 E(kin)=25.797 temperature=1.829 | | Etotal =95.507 grad(E)=0.310 E(BOND)=27.228 E(ANGL)=21.832 | | E(DIHE)=6.171 E(IMPR)=13.394 E(VDW )=19.654 E(ELEC)=73.943 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11383.148 E(kin)=2462.291 temperature=174.605 | | Etotal =-13845.439 grad(E)=21.480 E(BOND)=1131.372 E(ANGL)=780.820 | | E(DIHE)=2292.054 E(IMPR)=198.361 E(VDW )=991.676 E(ELEC)=-19290.058 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=37.465 | | 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)=-11362.101 E(kin)=2475.356 temperature=175.531 | | Etotal =-13837.457 grad(E)=21.396 E(BOND)=1135.349 E(ANGL)=780.905 | | E(DIHE)=2294.337 E(IMPR)=205.808 E(VDW )=991.742 E(ELEC)=-19291.975 | | E(HARM)=0.000 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=33.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.830 E(kin)=15.460 temperature=1.096 | | Etotal =22.329 grad(E)=0.180 E(BOND)=19.938 E(ANGL)=14.806 | | E(DIHE)=2.870 E(IMPR)=7.386 E(VDW )=39.203 E(ELEC)=50.600 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=2.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11274.673 E(kin)=2492.071 temperature=176.716 | | Etotal =-13766.743 grad(E)=21.607 E(BOND)=1144.604 E(ANGL)=793.912 | | E(DIHE)=2294.858 E(IMPR)=206.440 E(VDW )=945.997 E(ELEC)=-19199.218 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=34.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.087 E(kin)=27.049 temperature=1.918 | | Etotal =99.049 grad(E)=0.330 E(BOND)=25.595 E(ANGL)=22.740 | | E(DIHE)=4.840 E(IMPR)=10.834 E(VDW )=55.265 E(ELEC)=112.330 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=3.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11421.739 E(kin)=2473.096 temperature=175.371 | | Etotal =-13894.835 grad(E)=21.225 E(BOND)=1106.299 E(ANGL)=811.004 | | E(DIHE)=2290.456 E(IMPR)=182.920 E(VDW )=1001.869 E(ELEC)=-19330.875 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=33.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11402.808 E(kin)=2472.729 temperature=175.345 | | Etotal =-13875.537 grad(E)=21.269 E(BOND)=1130.754 E(ANGL)=782.753 | | E(DIHE)=2293.591 E(IMPR)=194.836 E(VDW )=971.219 E(ELEC)=-19295.508 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=37.408 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.940 E(kin)=15.498 temperature=1.099 | | Etotal =17.183 grad(E)=0.216 E(BOND)=21.997 E(ANGL)=18.576 | | E(DIHE)=3.516 E(IMPR)=9.188 E(VDW )=21.984 E(ELEC)=33.532 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=2.937 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11317.384 E(kin)=2485.624 temperature=176.259 | | Etotal =-13803.008 grad(E)=21.494 E(BOND)=1139.988 E(ANGL)=790.192 | | E(DIHE)=2294.436 E(IMPR)=202.572 E(VDW )=954.404 E(ELEC)=-19231.314 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=35.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.202 E(kin)=25.513 temperature=1.809 | | Etotal =96.276 grad(E)=0.337 E(BOND)=25.311 E(ANGL)=22.078 | | E(DIHE)=4.483 E(IMPR)=11.675 E(VDW )=48.359 E(ELEC)=104.150 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11428.821 E(kin)=2473.602 temperature=175.407 | | Etotal =-13902.422 grad(E)=21.450 E(BOND)=1119.825 E(ANGL)=794.097 | | E(DIHE)=2295.761 E(IMPR)=206.625 E(VDW )=980.990 E(ELEC)=-19333.729 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=25.888 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11441.275 E(kin)=2469.063 temperature=175.085 | | Etotal =-13910.338 grad(E)=21.210 E(BOND)=1130.440 E(ANGL)=794.345 | | E(DIHE)=2295.863 E(IMPR)=189.901 E(VDW )=995.346 E(ELEC)=-19357.739 | | E(HARM)=0.000 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=32.207 | | 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)=11.175 E(kin)=15.388 temperature=1.091 | | Etotal =16.797 grad(E)=0.183 E(BOND)=16.355 E(ANGL)=20.084 | | E(DIHE)=4.721 E(IMPR)=7.874 E(VDW )=6.335 E(ELEC)=20.527 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11348.357 E(kin)=2481.483 temperature=175.966 | | Etotal =-13829.840 grad(E)=21.423 E(BOND)=1137.601 E(ANGL)=791.230 | | E(DIHE)=2294.793 E(IMPR)=199.404 E(VDW )=964.640 E(ELEC)=-19262.920 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.894 E(kin)=24.471 temperature=1.735 | | Etotal =95.824 grad(E)=0.330 E(BOND)=23.758 E(ANGL)=21.672 | | E(DIHE)=4.586 E(IMPR)=12.159 E(VDW )=45.588 E(ELEC)=106.007 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=3.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.00054 0.00140 0.00787 ang. mom. [amu A/ps] : 34885.95544 112199.82069 -56327.00372 kin. ener. [Kcal/mol] : 0.01815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-11779.797 E(kin)=2092.258 temperature=148.365 | | Etotal =-13872.055 grad(E)=21.624 E(BOND)=1109.787 E(ANGL)=825.640 | | E(DIHE)=2295.761 E(IMPR)=215.488 E(VDW )=980.990 E(ELEC)=-19333.729 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12140.880 E(kin)=2127.168 temperature=150.841 | | Etotal =-14268.048 grad(E)=20.276 E(BOND)=1037.752 E(ANGL)=718.938 | | E(DIHE)=2292.920 E(IMPR)=187.688 E(VDW )=1070.999 E(ELEC)=-19620.912 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=36.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11999.575 E(kin)=2159.590 temperature=153.140 | | Etotal =-14159.166 grad(E)=20.515 E(BOND)=1068.266 E(ANGL)=741.146 | | E(DIHE)=2297.635 E(IMPR)=181.894 E(VDW )=1001.486 E(ELEC)=-19491.035 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=31.955 | | 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)=113.846 E(kin)=24.867 temperature=1.763 | | Etotal =97.840 grad(E)=0.307 E(BOND)=19.295 E(ANGL)=23.524 | | E(DIHE)=5.105 E(IMPR)=7.796 E(VDW )=30.800 E(ELEC)=84.071 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=3.871 | | 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 614321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12240.593 E(kin)=2120.845 temperature=150.392 | | Etotal =-14361.438 grad(E)=19.827 E(BOND)=1076.058 E(ANGL)=686.291 | | E(DIHE)=2287.393 E(IMPR)=169.053 E(VDW )=1099.729 E(ELEC)=-19724.558 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=33.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12198.392 E(kin)=2127.030 temperature=150.831 | | Etotal =-14325.421 grad(E)=20.044 E(BOND)=1052.869 E(ANGL)=704.151 | | E(DIHE)=2293.784 E(IMPR)=174.052 E(VDW )=1065.872 E(ELEC)=-19656.974 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=31.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.788 E(kin)=11.309 temperature=0.802 | | Etotal =28.297 grad(E)=0.197 E(BOND)=14.486 E(ANGL)=13.293 | | E(DIHE)=2.785 E(IMPR)=8.315 E(VDW )=20.115 E(ELEC)=32.172 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=3.013 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12098.983 E(kin)=2143.310 temperature=151.985 | | Etotal =-14242.293 grad(E)=20.279 E(BOND)=1060.568 E(ANGL)=722.648 | | E(DIHE)=2295.710 E(IMPR)=177.973 E(VDW )=1033.679 E(ELEC)=-19574.004 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=31.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.638 E(kin)=25.262 temperature=1.791 | | Etotal =109.986 grad(E)=0.349 E(BOND)=18.717 E(ANGL)=26.593 | | E(DIHE)=4.540 E(IMPR)=8.963 E(VDW )=41.388 E(ELEC)=104.572 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=3.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12260.901 E(kin)=2120.816 temperature=150.390 | | Etotal =-14381.717 grad(E)=20.208 E(BOND)=1061.240 E(ANGL)=708.235 | | E(DIHE)=2285.492 E(IMPR)=180.617 E(VDW )=1017.243 E(ELEC)=-19674.235 | | E(HARM)=0.000 E(CDIH)=11.158 E(NCS )=0.000 E(NOE )=28.533 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12253.797 E(kin)=2118.671 temperature=150.238 | | Etotal =-14372.469 grad(E)=19.922 E(BOND)=1047.205 E(ANGL)=695.785 | | E(DIHE)=2283.927 E(IMPR)=179.831 E(VDW )=1045.984 E(ELEC)=-19669.244 | | E(HARM)=0.000 E(CDIH)=10.232 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.231 E(kin)=12.203 temperature=0.865 | | Etotal =12.618 grad(E)=0.179 E(BOND)=13.069 E(ANGL)=15.117 | | E(DIHE)=4.711 E(IMPR)=6.391 E(VDW )=29.607 E(ELEC)=29.561 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12150.588 E(kin)=2135.097 temperature=151.403 | | Etotal =-14285.685 grad(E)=20.160 E(BOND)=1056.114 E(ANGL)=713.694 | | E(DIHE)=2291.782 E(IMPR)=178.593 E(VDW )=1037.781 E(ELEC)=-19605.751 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=32.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.620 E(kin)=24.698 temperature=1.751 | | Etotal =109.011 grad(E)=0.347 E(BOND)=18.170 E(ANGL)=26.608 | | E(DIHE)=7.211 E(IMPR)=8.243 E(VDW )=38.312 E(ELEC)=97.965 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=3.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12284.141 E(kin)=2130.832 temperature=151.100 | | Etotal =-14414.973 grad(E)=19.467 E(BOND)=1035.255 E(ANGL)=689.163 | | E(DIHE)=2303.447 E(IMPR)=180.667 E(VDW )=1036.697 E(ELEC)=-19705.450 | | E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=35.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12262.154 E(kin)=2117.501 temperature=150.155 | | Etotal =-14379.656 grad(E)=19.884 E(BOND)=1039.849 E(ANGL)=690.014 | | E(DIHE)=2296.438 E(IMPR)=180.423 E(VDW )=1043.446 E(ELEC)=-19671.745 | | E(HARM)=0.000 E(CDIH)=11.342 E(NCS )=0.000 E(NOE )=30.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.974 E(kin)=17.223 temperature=1.221 | | Etotal =20.959 grad(E)=0.277 E(BOND)=12.661 E(ANGL)=15.239 | | E(DIHE)=6.373 E(IMPR)=6.597 E(VDW )=13.710 E(ELEC)=24.781 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=2.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12178.480 E(kin)=2130.698 temperature=151.091 | | Etotal =-14309.178 grad(E)=20.091 E(BOND)=1052.047 E(ANGL)=707.774 | | E(DIHE)=2292.946 E(IMPR)=179.050 E(VDW )=1039.197 E(ELEC)=-19622.249 | | E(HARM)=0.000 E(CDIH)=10.030 E(NCS )=0.000 E(NOE )=32.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.516 E(kin)=24.284 temperature=1.722 | | Etotal =103.335 grad(E)=0.352 E(BOND)=18.366 E(ANGL)=26.347 | | E(DIHE)=7.295 E(IMPR)=7.903 E(VDW )=33.969 E(ELEC)=90.377 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=3.313 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.00806 0.01663 -0.00635 ang. mom. [amu A/ps] : 107424.10519 -48521.55674 41038.38890 kin. ener. [Kcal/mol] : 0.10793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-12585.681 E(kin)=1799.212 temperature=127.585 | | Etotal =-14384.893 grad(E)=19.664 E(BOND)=1035.255 E(ANGL)=715.165 | | E(DIHE)=2303.447 E(IMPR)=184.745 E(VDW )=1036.697 E(ELEC)=-19705.450 | | E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=35.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12994.396 E(kin)=1778.800 temperature=126.137 | | Etotal =-14773.197 grad(E)=18.057 E(BOND)=955.490 E(ANGL)=611.077 | | E(DIHE)=2295.801 E(IMPR)=162.741 E(VDW )=1078.408 E(ELEC)=-19922.522 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=36.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12839.116 E(kin)=1811.907 temperature=128.485 | | Etotal =-14651.023 grad(E)=18.554 E(BOND)=982.970 E(ANGL)=634.094 | | E(DIHE)=2301.569 E(IMPR)=165.945 E(VDW )=1047.971 E(ELEC)=-19828.174 | | E(HARM)=0.000 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=34.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.324 E(kin)=24.630 temperature=1.747 | | Etotal =103.587 grad(E)=0.337 E(BOND)=18.510 E(ANGL)=25.581 | | E(DIHE)=3.979 E(IMPR)=7.068 E(VDW )=13.589 E(ELEC)=74.250 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13059.770 E(kin)=1761.492 temperature=124.910 | | Etotal =-14821.261 grad(E)=17.949 E(BOND)=988.362 E(ANGL)=583.423 | | E(DIHE)=2291.248 E(IMPR)=146.503 E(VDW )=1119.426 E(ELEC)=-19992.493 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=30.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13031.984 E(kin)=1770.238 temperature=125.530 | | Etotal =-14802.222 grad(E)=18.079 E(BOND)=968.862 E(ANGL)=610.856 | | E(DIHE)=2290.139 E(IMPR)=158.082 E(VDW )=1106.691 E(ELEC)=-19982.008 | | E(HARM)=0.000 E(CDIH)=10.131 E(NCS )=0.000 E(NOE )=35.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.142 E(kin)=12.582 temperature=0.892 | | Etotal =19.656 grad(E)=0.144 E(BOND)=18.456 E(ANGL)=10.912 | | E(DIHE)=3.477 E(IMPR)=6.598 E(VDW )=9.762 E(ELEC)=25.480 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12935.550 E(kin)=1791.072 temperature=127.007 | | Etotal =-14726.623 grad(E)=18.316 E(BOND)=975.916 E(ANGL)=622.475 | | E(DIHE)=2295.854 E(IMPR)=162.014 E(VDW )=1077.331 E(ELEC)=-19905.091 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=34.674 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.646 E(kin)=28.575 temperature=2.026 | | Etotal =106.177 grad(E)=0.352 E(BOND)=19.784 E(ANGL)=22.841 | | E(DIHE)=6.828 E(IMPR)=7.887 E(VDW )=31.654 E(ELEC)=94.854 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=2.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13052.889 E(kin)=1776.461 temperature=125.971 | | Etotal =-14829.350 grad(E)=18.065 E(BOND)=948.154 E(ANGL)=619.616 | | E(DIHE)=2304.434 E(IMPR)=162.493 E(VDW )=1078.066 E(ELEC)=-19982.933 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=29.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13055.413 E(kin)=1762.538 temperature=124.984 | | Etotal =-14817.951 grad(E)=18.046 E(BOND)=960.716 E(ANGL)=611.234 | | E(DIHE)=2301.200 E(IMPR)=155.380 E(VDW )=1095.091 E(ELEC)=-19982.392 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=31.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.698 E(kin)=13.952 temperature=0.989 | | Etotal =13.937 grad(E)=0.123 E(BOND)=12.739 E(ANGL)=10.970 | | E(DIHE)=4.294 E(IMPR)=4.652 E(VDW )=12.346 E(ELEC)=19.585 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.006 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12975.504 E(kin)=1781.561 temperature=126.333 | | Etotal =-14757.065 grad(E)=18.226 E(BOND)=970.849 E(ANGL)=618.728 | | E(DIHE)=2297.636 E(IMPR)=159.803 E(VDW )=1083.251 E(ELEC)=-19930.858 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=33.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.758 E(kin)=28.110 temperature=1.993 | | Etotal =97.129 grad(E)=0.322 E(BOND)=19.141 E(ANGL)=20.397 | | E(DIHE)=6.601 E(IMPR)=7.646 E(VDW )=28.087 E(ELEC)=86.336 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13070.754 E(kin)=1773.792 temperature=125.782 | | Etotal =-14844.546 grad(E)=18.015 E(BOND)=985.887 E(ANGL)=626.354 | | E(DIHE)=2290.523 E(IMPR)=167.072 E(VDW )=1141.642 E(ELEC)=-20095.663 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=30.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13064.196 E(kin)=1764.792 temperature=125.144 | | Etotal =-14828.988 grad(E)=18.070 E(BOND)=962.631 E(ANGL)=619.074 | | E(DIHE)=2302.323 E(IMPR)=158.287 E(VDW )=1093.157 E(ELEC)=-20005.445 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=32.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.576 E(kin)=10.022 temperature=0.711 | | Etotal =10.663 grad(E)=0.139 E(BOND)=13.968 E(ANGL)=13.194 | | E(DIHE)=5.122 E(IMPR)=5.444 E(VDW )=23.285 E(ELEC)=31.374 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12997.677 E(kin)=1777.369 temperature=126.036 | | Etotal =-14775.046 grad(E)=18.187 E(BOND)=968.795 E(ANGL)=618.815 | | E(DIHE)=2298.808 E(IMPR)=159.424 E(VDW )=1085.727 E(ELEC)=-19949.505 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=33.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.432 E(kin)=25.894 temperature=1.836 | | Etotal =89.855 grad(E)=0.295 E(BOND)=18.336 E(ANGL)=18.856 | | E(DIHE)=6.585 E(IMPR)=7.189 E(VDW )=27.306 E(ELEC)=82.944 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=3.759 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.01445 -0.00582 -0.00771 ang. mom. [amu A/ps] :-145821.07158 68548.14347 -69653.06827 kin. ener. [Kcal/mol] : 0.08542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-13399.526 E(kin)=1422.540 temperature=100.874 | | Etotal =-14822.066 grad(E)=18.146 E(BOND)=985.887 E(ANGL)=648.833 | | E(DIHE)=2290.523 E(IMPR)=167.072 E(VDW )=1141.642 E(ELEC)=-20095.663 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=30.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13772.262 E(kin)=1430.968 temperature=101.472 | | Etotal =-15203.229 grad(E)=16.540 E(BOND)=893.860 E(ANGL)=544.333 | | E(DIHE)=2301.586 E(IMPR)=141.299 E(VDW )=1141.639 E(ELEC)=-20265.408 | | E(HARM)=0.000 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=29.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13643.087 E(kin)=1455.651 temperature=103.222 | | Etotal =-15098.738 grad(E)=16.835 E(BOND)=900.468 E(ANGL)=562.813 | | E(DIHE)=2295.661 E(IMPR)=145.600 E(VDW )=1098.254 E(ELEC)=-20140.108 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=30.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.255 E(kin)=28.756 temperature=2.039 | | Etotal =87.906 grad(E)=0.340 E(BOND)=21.264 E(ANGL)=24.942 | | E(DIHE)=2.985 E(IMPR)=5.030 E(VDW )=27.883 E(ELEC)=52.755 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13840.414 E(kin)=1416.230 temperature=100.427 | | Etotal =-15256.644 grad(E)=16.159 E(BOND)=890.928 E(ANGL)=520.024 | | E(DIHE)=2286.919 E(IMPR)=141.357 E(VDW )=1207.553 E(ELEC)=-20349.782 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=36.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13802.147 E(kin)=1417.798 temperature=100.538 | | Etotal =-15219.945 grad(E)=16.419 E(BOND)=884.103 E(ANGL)=532.991 | | E(DIHE)=2298.919 E(IMPR)=140.970 E(VDW )=1177.186 E(ELEC)=-20294.189 | | E(HARM)=0.000 E(CDIH)=9.465 E(NCS )=0.000 E(NOE )=30.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.367 E(kin)=10.502 temperature=0.745 | | Etotal =21.923 grad(E)=0.125 E(BOND)=14.143 E(ANGL)=14.482 | | E(DIHE)=5.489 E(IMPR)=4.127 E(VDW )=26.505 E(ELEC)=42.507 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13722.617 E(kin)=1436.725 temperature=101.880 | | Etotal =-15159.341 grad(E)=16.627 E(BOND)=892.285 E(ANGL)=547.902 | | E(DIHE)=2297.290 E(IMPR)=143.285 E(VDW )=1137.720 E(ELEC)=-20217.148 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=30.557 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.537 E(kin)=28.754 temperature=2.039 | | Etotal =88.186 grad(E)=0.330 E(BOND)=19.826 E(ANGL)=25.264 | | E(DIHE)=4.709 E(IMPR)=5.151 E(VDW )=47.933 E(ELEC)=90.720 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13849.140 E(kin)=1417.415 temperature=100.511 | | Etotal =-15266.555 grad(E)=16.193 E(BOND)=888.558 E(ANGL)=521.850 | | E(DIHE)=2286.090 E(IMPR)=139.746 E(VDW )=1206.099 E(ELEC)=-20346.537 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=29.508 | | 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)=-13847.771 E(kin)=1411.417 temperature=100.086 | | Etotal =-15259.188 grad(E)=16.308 E(BOND)=882.310 E(ANGL)=532.161 | | E(DIHE)=2286.623 E(IMPR)=142.063 E(VDW )=1211.606 E(ELEC)=-20356.830 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=34.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.266 E(kin)=11.362 temperature=0.806 | | Etotal =11.412 grad(E)=0.157 E(BOND)=15.984 E(ANGL)=9.991 | | E(DIHE)=2.656 E(IMPR)=4.390 E(VDW )=4.352 E(ELEC)=19.047 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13764.335 E(kin)=1428.289 temperature=101.282 | | Etotal =-15192.624 grad(E)=16.521 E(BOND)=888.960 E(ANGL)=542.655 | | E(DIHE)=2293.735 E(IMPR)=142.878 E(VDW )=1162.349 E(ELEC)=-20263.709 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=31.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.224 E(kin)=27.140 temperature=1.925 | | Etotal =86.275 grad(E)=0.322 E(BOND)=19.218 E(ANGL)=22.668 | | E(DIHE)=6.513 E(IMPR)=4.944 E(VDW )=52.451 E(ELEC)=99.717 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13841.037 E(kin)=1407.922 temperature=99.838 | | Etotal =-15248.959 grad(E)=16.201 E(BOND)=887.634 E(ANGL)=549.189 | | E(DIHE)=2283.943 E(IMPR)=140.115 E(VDW )=1180.389 E(ELEC)=-20334.883 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=35.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13852.955 E(kin)=1409.008 temperature=99.915 | | Etotal =-15261.963 grad(E)=16.279 E(BOND)=879.895 E(ANGL)=532.956 | | E(DIHE)=2290.480 E(IMPR)=141.647 E(VDW )=1188.350 E(ELEC)=-20335.570 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=31.204 | | 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)=9.520 E(kin)=9.185 temperature=0.651 | | Etotal =13.343 grad(E)=0.098 E(BOND)=16.095 E(ANGL)=12.485 | | E(DIHE)=3.589 E(IMPR)=4.225 E(VDW )=8.004 E(ELEC)=22.119 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.515 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13786.490 E(kin)=1423.469 temperature=100.940 | | Etotal =-15209.959 grad(E)=16.460 E(BOND)=886.694 E(ANGL)=540.230 | | E(DIHE)=2292.921 E(IMPR)=142.570 E(VDW )=1168.849 E(ELEC)=-20281.674 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=31.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.189 E(kin)=25.362 temperature=1.798 | | Etotal =80.799 grad(E)=0.302 E(BOND)=18.899 E(ANGL)=21.023 | | E(DIHE)=6.084 E(IMPR)=4.804 E(VDW )=46.970 E(ELEC)=92.456 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=3.294 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.00305 -0.00684 -0.01354 ang. mom. [amu A/ps] : -27031.05686 -38977.43998 -33436.41742 kin. ener. [Kcal/mol] : 0.06763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-14212.483 E(kin)=1036.476 temperature=73.498 | | Etotal =-15248.959 grad(E)=16.201 E(BOND)=887.634 E(ANGL)=549.189 | | E(DIHE)=2283.943 E(IMPR)=140.115 E(VDW )=1180.389 E(ELEC)=-20334.883 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=35.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14565.983 E(kin)=1071.764 temperature=76.000 | | Etotal =-15637.747 grad(E)=14.118 E(BOND)=808.157 E(ANGL)=455.702 | | E(DIHE)=2285.639 E(IMPR)=116.878 E(VDW )=1214.234 E(ELEC)=-20553.573 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=27.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14434.166 E(kin)=1100.904 temperature=78.067 | | Etotal =-15535.070 grad(E)=14.501 E(BOND)=811.506 E(ANGL)=473.404 | | E(DIHE)=2284.393 E(IMPR)=125.119 E(VDW )=1169.492 E(ELEC)=-20436.186 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=29.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.659 E(kin)=24.702 temperature=1.752 | | Etotal =93.724 grad(E)=0.419 E(BOND)=14.197 E(ANGL)=19.487 | | E(DIHE)=3.179 E(IMPR)=4.899 E(VDW )=27.769 E(ELEC)=84.311 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14647.781 E(kin)=1068.507 temperature=75.769 | | Etotal =-15716.288 grad(E)=13.740 E(BOND)=798.187 E(ANGL)=451.491 | | E(DIHE)=2275.499 E(IMPR)=113.802 E(VDW )=1284.947 E(ELEC)=-20682.674 | | E(HARM)=0.000 E(CDIH)=9.027 E(NCS )=0.000 E(NOE )=33.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14610.665 E(kin)=1067.495 temperature=75.698 | | Etotal =-15678.160 grad(E)=13.944 E(BOND)=800.038 E(ANGL)=454.296 | | E(DIHE)=2280.118 E(IMPR)=120.275 E(VDW )=1256.819 E(ELEC)=-20630.010 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=32.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.231 E(kin)=7.479 temperature=0.530 | | Etotal =22.171 grad(E)=0.141 E(BOND)=11.793 E(ANGL)=8.168 | | E(DIHE)=3.786 E(IMPR)=4.012 E(VDW )=19.969 E(ELEC)=38.586 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=1.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14522.415 E(kin)=1084.199 temperature=76.882 | | Etotal =-15606.615 grad(E)=14.222 E(BOND)=805.772 E(ANGL)=463.850 | | E(DIHE)=2282.256 E(IMPR)=122.697 E(VDW )=1213.155 E(ELEC)=-20533.098 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=30.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.453 E(kin)=24.741 temperature=1.754 | | Etotal =98.775 grad(E)=0.419 E(BOND)=14.255 E(ANGL)=17.734 | | E(DIHE)=4.097 E(IMPR)=5.090 E(VDW )=49.914 E(ELEC)=117.006 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=2.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14652.509 E(kin)=1064.179 temperature=75.462 | | Etotal =-15716.688 grad(E)=13.969 E(BOND)=804.089 E(ANGL)=452.084 | | E(DIHE)=2292.275 E(IMPR)=116.344 E(VDW )=1254.205 E(ELEC)=-20672.832 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=29.779 | | 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)=-14653.146 E(kin)=1058.442 temperature=75.056 | | Etotal =-15711.587 grad(E)=13.797 E(BOND)=794.098 E(ANGL)=447.631 | | E(DIHE)=2283.017 E(IMPR)=119.000 E(VDW )=1272.231 E(ELEC)=-20665.188 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=29.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.664 E(kin)=6.864 temperature=0.487 | | Etotal =6.764 grad(E)=0.096 E(BOND)=10.907 E(ANGL)=6.608 | | E(DIHE)=3.493 E(IMPR)=3.616 E(VDW )=16.447 E(ELEC)=17.498 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14565.992 E(kin)=1075.613 temperature=76.273 | | Etotal =-15641.606 grad(E)=14.081 E(BOND)=801.880 E(ANGL)=458.444 | | E(DIHE)=2282.510 E(IMPR)=121.465 E(VDW )=1232.847 E(ELEC)=-20577.128 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=30.402 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.381 E(kin)=23.900 temperature=1.695 | | Etotal =94.701 grad(E)=0.400 E(BOND)=14.332 E(ANGL)=16.813 | | E(DIHE)=3.923 E(IMPR)=4.967 E(VDW )=50.266 E(ELEC)=114.483 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14641.647 E(kin)=1059.757 temperature=75.149 | | Etotal =-15701.404 grad(E)=13.901 E(BOND)=802.925 E(ANGL)=470.065 | | E(DIHE)=2287.448 E(IMPR)=126.252 E(VDW )=1242.863 E(ELEC)=-20667.573 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=29.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14646.512 E(kin)=1056.178 temperature=74.895 | | Etotal =-15702.690 grad(E)=13.802 E(BOND)=795.464 E(ANGL)=454.755 | | E(DIHE)=2287.168 E(IMPR)=122.669 E(VDW )=1234.849 E(ELEC)=-20634.518 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=29.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.620 E(kin)=7.172 temperature=0.509 | | Etotal =8.408 grad(E)=0.141 E(BOND)=10.117 E(ANGL)=9.646 | | E(DIHE)=2.076 E(IMPR)=3.576 E(VDW )=13.523 E(ELEC)=18.234 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=1.465 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14586.122 E(kin)=1070.755 temperature=75.929 | | Etotal =-15656.877 grad(E)=14.011 E(BOND)=800.276 E(ANGL)=457.522 | | E(DIHE)=2283.674 E(IMPR)=121.766 E(VDW )=1233.348 E(ELEC)=-20591.475 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=30.139 | | 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)=105.869 E(kin)=22.629 temperature=1.605 | | Etotal =86.276 grad(E)=0.374 E(BOND)=13.688 E(ANGL)=15.422 | | E(DIHE)=4.085 E(IMPR)=4.687 E(VDW )=44.062 E(ELEC)=102.618 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=2.219 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : -0.00374 -0.00065 -0.00691 ang. mom. [amu A/ps] : 83947.56095 -5675.97030 30894.51977 kin. ener. [Kcal/mol] : 0.01756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-14991.481 E(kin)=709.923 temperature=50.342 | | Etotal =-15701.404 grad(E)=13.901 E(BOND)=802.925 E(ANGL)=470.065 | | E(DIHE)=2287.448 E(IMPR)=126.252 E(VDW )=1242.863 E(ELEC)=-20667.573 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=29.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15354.171 E(kin)=721.953 temperature=51.195 | | Etotal =-16076.125 grad(E)=11.483 E(BOND)=717.284 E(ANGL)=371.688 | | E(DIHE)=2287.127 E(IMPR)=108.020 E(VDW )=1274.391 E(ELEC)=-20869.488 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=28.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15222.782 E(kin)=749.168 temperature=53.125 | | Etotal =-15971.950 grad(E)=12.034 E(BOND)=727.536 E(ANGL)=395.674 | | E(DIHE)=2286.136 E(IMPR)=106.921 E(VDW )=1228.160 E(ELEC)=-20751.258 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=28.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.764 E(kin)=25.100 temperature=1.780 | | Etotal =91.908 grad(E)=0.512 E(BOND)=18.648 E(ANGL)=20.174 | | E(DIHE)=2.166 E(IMPR)=4.352 E(VDW )=22.657 E(ELEC)=63.781 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=0.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15413.590 E(kin)=710.071 temperature=50.352 | | Etotal =-16123.661 grad(E)=11.140 E(BOND)=717.167 E(ANGL)=365.214 | | E(DIHE)=2273.931 E(IMPR)=97.384 E(VDW )=1341.492 E(ELEC)=-20956.494 | | E(HARM)=0.000 E(CDIH)=8.001 E(NCS )=0.000 E(NOE )=29.644 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15379.487 E(kin)=711.895 temperature=50.482 | | Etotal =-16091.383 grad(E)=11.446 E(BOND)=713.370 E(ANGL)=377.693 | | E(DIHE)=2278.349 E(IMPR)=102.792 E(VDW )=1323.234 E(ELEC)=-20922.483 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=28.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.797 E(kin)=7.912 temperature=0.561 | | Etotal =20.950 grad(E)=0.164 E(BOND)=10.016 E(ANGL)=6.775 | | E(DIHE)=3.197 E(IMPR)=4.413 E(VDW )=20.853 E(ELEC)=31.990 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=1.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15301.135 E(kin)=730.532 temperature=51.803 | | Etotal =-16031.666 grad(E)=11.740 E(BOND)=720.453 E(ANGL)=386.683 | | E(DIHE)=2282.243 E(IMPR)=104.856 E(VDW )=1275.697 E(ELEC)=-20836.871 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=28.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.996 E(kin)=26.336 temperature=1.868 | | Etotal =89.493 grad(E)=0.481 E(BOND)=16.559 E(ANGL)=17.529 | | E(DIHE)=4.756 E(IMPR)=4.844 E(VDW )=52.286 E(ELEC)=99.374 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=1.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15401.790 E(kin)=705.899 temperature=50.056 | | Etotal =-16107.689 grad(E)=11.262 E(BOND)=730.390 E(ANGL)=371.034 | | E(DIHE)=2278.656 E(IMPR)=99.275 E(VDW )=1298.444 E(ELEC)=-20918.814 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=26.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15410.973 E(kin)=703.605 temperature=49.894 | | Etotal =-16114.578 grad(E)=11.331 E(BOND)=713.042 E(ANGL)=373.911 | | E(DIHE)=2273.229 E(IMPR)=101.712 E(VDW )=1326.805 E(ELEC)=-20940.157 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.574 E(kin)=5.846 temperature=0.415 | | Etotal =7.888 grad(E)=0.112 E(BOND)=12.292 E(ANGL)=5.519 | | E(DIHE)=3.275 E(IMPR)=2.502 E(VDW )=12.202 E(ELEC)=15.797 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15337.747 E(kin)=721.556 temperature=51.167 | | Etotal =-16059.304 grad(E)=11.603 E(BOND)=717.983 E(ANGL)=382.426 | | E(DIHE)=2279.238 E(IMPR)=103.808 E(VDW )=1292.733 E(ELEC)=-20871.300 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=28.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.119 E(kin)=25.197 temperature=1.787 | | Etotal =82.992 grad(E)=0.442 E(BOND)=15.664 E(ANGL)=15.851 | | E(DIHE)=6.059 E(IMPR)=4.464 E(VDW )=49.524 E(ELEC)=95.065 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=1.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15384.933 E(kin)=692.865 temperature=49.132 | | Etotal =-16077.798 grad(E)=11.652 E(BOND)=731.574 E(ANGL)=390.139 | | E(DIHE)=2282.023 E(IMPR)=99.299 E(VDW )=1300.105 E(ELEC)=-20917.269 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=28.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15397.305 E(kin)=703.032 temperature=49.853 | | Etotal =-16100.337 grad(E)=11.397 E(BOND)=712.772 E(ANGL)=371.648 | | E(DIHE)=2283.696 E(IMPR)=101.217 E(VDW )=1290.041 E(ELEC)=-20895.360 | | E(HARM)=0.000 E(CDIH)=7.386 E(NCS )=0.000 E(NOE )=28.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.387 E(kin)=5.057 temperature=0.359 | | Etotal =7.763 grad(E)=0.081 E(BOND)=11.333 E(ANGL)=6.029 | | E(DIHE)=2.860 E(IMPR)=3.363 E(VDW )=7.096 E(ELEC)=14.266 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=0.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15352.637 E(kin)=716.925 temperature=50.838 | | Etotal =-16069.562 grad(E)=11.552 E(BOND)=716.680 E(ANGL)=379.732 | | E(DIHE)=2280.353 E(IMPR)=103.160 E(VDW )=1292.060 E(ELEC)=-20877.315 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=28.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.644 E(kin)=23.386 temperature=1.658 | | Etotal =74.139 grad(E)=0.395 E(BOND)=14.874 E(ANGL)=14.809 | | E(DIHE)=5.771 E(IMPR)=4.363 E(VDW )=43.051 E(ELEC)=83.291 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=1.437 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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 4731 SELRPN: 849 atoms have been selected out of 4731 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 4731 SELRPN: 849 atoms have been selected out of 4731 SELRPN: 849 atoms have been selected out of 4731 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 SELRPN: 4731 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 SELRPN: 5 atoms have been selected out of 4731 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 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 SELRPN: 7 atoms have been selected out of 4731 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 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 SELRPN: 6 atoms have been selected out of 4731 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 95 atoms have been selected out of 4731 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 SELRPN: 102 atoms have been selected out of 4731 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4731 atoms have been selected out of 4731 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= 14193 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 velocity [A/ps] : 0.00909 -0.00149 0.00189 ang. mom. [amu A/ps] : 15724.89631 -1727.21209 -53554.88351 kin. ener. [Kcal/mol] : 0.02499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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)=-15717.486 E(kin)=360.312 temperature=25.550 | | Etotal =-16077.798 grad(E)=11.652 E(BOND)=731.574 E(ANGL)=390.139 | | E(DIHE)=2282.023 E(IMPR)=99.299 E(VDW )=1300.105 E(ELEC)=-20917.269 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=28.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16107.769 E(kin)=362.637 temperature=25.715 | | Etotal =-16470.406 grad(E)=8.096 E(BOND)=636.297 E(ANGL)=300.788 | | E(DIHE)=2274.928 E(IMPR)=79.813 E(VDW )=1326.122 E(ELEC)=-21118.828 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=24.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15970.541 E(kin)=399.758 temperature=28.347 | | Etotal =-16370.299 grad(E)=8.784 E(BOND)=639.840 E(ANGL)=310.260 | | E(DIHE)=2281.434 E(IMPR)=83.604 E(VDW )=1291.914 E(ELEC)=-21011.377 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=26.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.170 E(kin)=27.914 temperature=1.979 | | Etotal =93.720 grad(E)=0.718 E(BOND)=16.913 E(ANGL)=17.806 | | E(DIHE)=3.182 E(IMPR)=4.074 E(VDW )=16.723 E(ELEC)=72.668 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=0.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16157.493 E(kin)=354.104 temperature=25.110 | | Etotal =-16511.597 grad(E)=7.669 E(BOND)=629.118 E(ANGL)=282.066 | | E(DIHE)=2270.878 E(IMPR)=82.446 E(VDW )=1372.813 E(ELEC)=-21183.451 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16136.232 E(kin)=358.295 temperature=25.407 | | Etotal =-16494.527 grad(E)=7.914 E(BOND)=626.255 E(ANGL)=293.469 | | E(DIHE)=2273.520 E(IMPR)=81.732 E(VDW )=1363.382 E(ELEC)=-21166.544 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.042 E(kin)=6.485 temperature=0.460 | | Etotal =14.245 grad(E)=0.251 E(BOND)=11.499 E(ANGL)=5.481 | | E(DIHE)=1.916 E(IMPR)=1.831 E(VDW )=13.818 E(ELEC)=25.214 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16053.387 E(kin)=379.026 temperature=26.877 | | Etotal =-16432.413 grad(E)=8.349 E(BOND)=633.047 E(ANGL)=301.864 | | E(DIHE)=2277.477 E(IMPR)=82.668 E(VDW )=1327.648 E(ELEC)=-21088.961 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=27.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.586 E(kin)=28.990 temperature=2.056 | | Etotal =91.386 grad(E)=0.692 E(BOND)=15.978 E(ANGL)=15.621 | | E(DIHE)=4.749 E(IMPR)=3.294 E(VDW )=38.887 E(ELEC)=94.749 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.103 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16152.231 E(kin)=358.802 temperature=25.443 | | Etotal =-16511.032 grad(E)=7.696 E(BOND)=624.345 E(ANGL)=288.886 | | E(DIHE)=2274.242 E(IMPR)=81.325 E(VDW )=1374.793 E(ELEC)=-21187.178 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=26.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16156.051 E(kin)=352.072 temperature=24.966 | | Etotal =-16508.123 grad(E)=7.811 E(BOND)=623.671 E(ANGL)=296.410 | | E(DIHE)=2271.227 E(IMPR)=80.932 E(VDW )=1375.333 E(ELEC)=-21189.367 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=28.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.128 E(kin)=5.075 temperature=0.360 | | Etotal =5.443 grad(E)=0.147 E(BOND)=9.949 E(ANGL)=4.196 | | E(DIHE)=1.438 E(IMPR)=2.116 E(VDW )=3.407 E(ELEC)=10.608 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=1.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16087.608 E(kin)=370.042 temperature=26.240 | | Etotal =-16457.650 grad(E)=8.170 E(BOND)=629.922 E(ANGL)=300.046 | | E(DIHE)=2275.394 E(IMPR)=82.089 E(VDW )=1343.543 E(ELEC)=-21122.429 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=27.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.524 E(kin)=27.024 temperature=1.916 | | Etotal =82.772 grad(E)=0.625 E(BOND)=14.924 E(ANGL)=13.235 | | E(DIHE)=4.940 E(IMPR)=3.065 E(VDW )=38.952 E(ELEC)=90.900 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=1.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16131.098 E(kin)=339.267 temperature=24.058 | | Etotal =-16470.365 grad(E)=8.160 E(BOND)=645.735 E(ANGL)=304.657 | | E(DIHE)=2276.106 E(IMPR)=84.962 E(VDW )=1357.137 E(ELEC)=-21173.225 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=27.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16144.474 E(kin)=349.644 temperature=24.794 | | Etotal =-16494.119 grad(E)=7.868 E(BOND)=623.914 E(ANGL)=296.071 | | E(DIHE)=2274.711 E(IMPR)=81.429 E(VDW )=1361.827 E(ELEC)=-21164.317 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=26.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.683 E(kin)=4.823 temperature=0.342 | | Etotal =8.468 grad(E)=0.129 E(BOND)=12.215 E(ANGL)=5.335 | | E(DIHE)=1.723 E(IMPR)=2.246 E(VDW )=6.667 E(ELEC)=13.716 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=0.508 | | 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)=-16101.825 E(kin)=364.942 temperature=25.879 | | Etotal =-16466.767 grad(E)=8.094 E(BOND)=628.420 E(ANGL)=299.052 | | E(DIHE)=2275.223 E(IMPR)=81.924 E(VDW )=1348.114 E(ELEC)=-21132.901 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=27.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.361 E(kin)=25.131 temperature=1.782 | | Etotal =73.524 grad(E)=0.561 E(BOND)=14.530 E(ANGL)=11.893 | | E(DIHE)=4.374 E(IMPR)=2.896 E(VDW )=34.810 E(ELEC)=81.075 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=1.287 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.06234 -19.32800 14.81328 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= 14193 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16470.365 grad(E)=8.160 E(BOND)=645.735 E(ANGL)=304.657 | | E(DIHE)=2276.106 E(IMPR)=84.962 E(VDW )=1357.137 E(ELEC)=-21173.225 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=27.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16478.373 grad(E)=7.859 E(BOND)=641.861 E(ANGL)=301.366 | | E(DIHE)=2276.041 E(IMPR)=84.169 E(VDW )=1357.032 E(ELEC)=-21173.062 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=27.858 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16536.847 grad(E)=5.414 E(BOND)=612.221 E(ANGL)=277.855 | | E(DIHE)=2275.499 E(IMPR)=79.136 E(VDW )=1356.175 E(ELEC)=-21171.593 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=27.788 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16580.456 grad(E)=4.616 E(BOND)=581.908 E(ANGL)=263.419 | | E(DIHE)=2274.677 E(IMPR)=79.983 E(VDW )=1355.005 E(ELEC)=-21168.816 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=27.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16596.827 grad(E)=6.945 E(BOND)=560.108 E(ANGL)=258.375 | | E(DIHE)=2275.208 E(IMPR)=88.494 E(VDW )=1353.898 E(ELEC)=-21166.160 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=27.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16603.401 grad(E)=4.228 E(BOND)=565.751 E(ANGL)=259.510 | | E(DIHE)=2274.991 E(IMPR)=75.918 E(VDW )=1354.241 E(ELEC)=-21167.086 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=27.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16629.740 grad(E)=2.357 E(BOND)=551.813 E(ANGL)=252.598 | | E(DIHE)=2275.204 E(IMPR)=69.768 E(VDW )=1353.184 E(ELEC)=-21165.667 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=27.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16633.859 grad(E)=2.801 E(BOND)=548.697 E(ANGL)=250.689 | | E(DIHE)=2275.369 E(IMPR)=70.102 E(VDW )=1352.677 E(ELEC)=-21164.845 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=27.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16643.761 grad(E)=3.581 E(BOND)=543.649 E(ANGL)=247.250 | | E(DIHE)=2274.647 E(IMPR)=71.269 E(VDW )=1351.211 E(ELEC)=-21165.272 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=27.545 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.474 grad(E)=2.785 E(BOND)=544.294 E(ANGL)=247.689 | | E(DIHE)=2274.783 E(IMPR)=68.980 E(VDW )=1351.496 E(ELEC)=-21165.184 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=27.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16656.681 grad(E)=2.474 E(BOND)=539.954 E(ANGL)=244.618 | | E(DIHE)=2274.208 E(IMPR)=68.118 E(VDW )=1349.705 E(ELEC)=-21166.727 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16657.015 grad(E)=2.907 E(BOND)=539.576 E(ANGL)=244.296 | | E(DIHE)=2274.105 E(IMPR)=69.205 E(VDW )=1349.378 E(ELEC)=-21167.028 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=27.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16670.236 grad(E)=2.640 E(BOND)=536.926 E(ANGL)=241.405 | | E(DIHE)=2273.920 E(IMPR)=67.443 E(VDW )=1346.854 E(ELEC)=-21170.021 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=27.486 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16670.275 grad(E)=2.787 E(BOND)=536.930 E(ANGL)=241.342 | | E(DIHE)=2273.913 E(IMPR)=67.782 E(VDW )=1346.721 E(ELEC)=-21170.191 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=27.486 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16680.558 grad(E)=2.703 E(BOND)=536.402 E(ANGL)=239.329 | | E(DIHE)=2274.037 E(IMPR)=67.423 E(VDW )=1344.025 E(ELEC)=-21174.740 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=27.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16680.816 grad(E)=2.307 E(BOND)=536.155 E(ANGL)=239.396 | | E(DIHE)=2274.012 E(IMPR)=66.399 E(VDW )=1344.361 E(ELEC)=-21174.128 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=27.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16691.583 grad(E)=1.686 E(BOND)=536.216 E(ANGL)=236.906 | | E(DIHE)=2273.812 E(IMPR)=64.994 E(VDW )=1342.622 E(ELEC)=-21179.013 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=27.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16694.997 grad(E)=2.451 E(BOND)=538.503 E(ANGL)=235.767 | | E(DIHE)=2273.678 E(IMPR)=66.754 E(VDW )=1341.156 E(ELEC)=-21183.693 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=27.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16707.721 grad(E)=3.094 E(BOND)=542.034 E(ANGL)=233.682 | | E(DIHE)=2274.031 E(IMPR)=67.932 E(VDW )=1338.238 E(ELEC)=-21196.354 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=27.394 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16707.856 grad(E)=2.796 E(BOND)=541.418 E(ANGL)=233.634 | | E(DIHE)=2273.990 E(IMPR)=67.095 E(VDW )=1338.468 E(ELEC)=-21195.180 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=27.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16714.026 grad(E)=3.898 E(BOND)=545.833 E(ANGL)=233.509 | | E(DIHE)=2274.325 E(IMPR)=70.180 E(VDW )=1336.308 E(ELEC)=-21206.792 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=27.299 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16716.315 grad(E)=2.379 E(BOND)=543.531 E(ANGL)=233.110 | | E(DIHE)=2274.195 E(IMPR)=66.101 E(VDW )=1336.944 E(ELEC)=-21202.828 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=27.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16724.792 grad(E)=1.475 E(BOND)=544.265 E(ANGL)=231.819 | | E(DIHE)=2274.082 E(IMPR)=64.236 E(VDW )=1335.920 E(ELEC)=-21207.661 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=27.242 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16726.266 grad(E)=1.880 E(BOND)=545.975 E(ANGL)=231.586 | | E(DIHE)=2274.026 E(IMPR)=64.896 E(VDW )=1335.400 E(ELEC)=-21210.675 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=27.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16730.516 grad(E)=2.561 E(BOND)=546.501 E(ANGL)=229.986 | | E(DIHE)=2274.051 E(IMPR)=66.070 E(VDW )=1334.189 E(ELEC)=-21213.828 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=27.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16730.989 grad(E)=1.893 E(BOND)=546.116 E(ANGL)=230.211 | | E(DIHE)=2274.040 E(IMPR)=64.750 E(VDW )=1334.455 E(ELEC)=-21213.073 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=27.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16736.666 grad(E)=1.494 E(BOND)=545.416 E(ANGL)=228.879 | | E(DIHE)=2274.328 E(IMPR)=63.655 E(VDW )=1333.385 E(ELEC)=-21214.809 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=26.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16736.907 grad(E)=1.809 E(BOND)=545.521 E(ANGL)=228.727 | | E(DIHE)=2274.407 E(IMPR)=64.063 E(VDW )=1333.142 E(ELEC)=-21215.246 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=26.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16743.486 grad(E)=1.680 E(BOND)=543.732 E(ANGL)=228.315 | | E(DIHE)=2274.535 E(IMPR)=63.553 E(VDW )=1331.986 E(ELEC)=-21217.891 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=26.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16743.810 grad(E)=2.085 E(BOND)=543.544 E(ANGL)=228.435 | | E(DIHE)=2274.581 E(IMPR)=64.301 E(VDW )=1331.711 E(ELEC)=-21218.620 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=26.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16750.329 grad(E)=1.743 E(BOND)=541.822 E(ANGL)=229.809 | | E(DIHE)=2274.360 E(IMPR)=63.629 E(VDW )=1330.714 E(ELEC)=-21222.575 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=26.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16750.349 grad(E)=1.647 E(BOND)=541.827 E(ANGL)=229.683 | | E(DIHE)=2274.370 E(IMPR)=63.454 E(VDW )=1330.755 E(ELEC)=-21222.366 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=26.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16755.373 grad(E)=1.081 E(BOND)=540.138 E(ANGL)=229.829 | | E(DIHE)=2274.478 E(IMPR)=62.728 E(VDW )=1330.229 E(ELEC)=-21224.558 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=26.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16755.658 grad(E)=1.317 E(BOND)=540.010 E(ANGL)=230.075 | | E(DIHE)=2274.518 E(IMPR)=63.105 E(VDW )=1330.104 E(ELEC)=-21225.217 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=26.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16759.619 grad(E)=1.308 E(BOND)=538.711 E(ANGL)=229.021 | | E(DIHE)=2274.474 E(IMPR)=63.139 E(VDW )=1330.007 E(ELEC)=-21226.733 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=26.438 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16759.731 grad(E)=1.547 E(BOND)=538.622 E(ANGL)=228.923 | | E(DIHE)=2274.470 E(IMPR)=63.515 E(VDW )=1330.002 E(ELEC)=-21227.034 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=26.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16763.040 grad(E)=2.128 E(BOND)=537.862 E(ANGL)=228.003 | | E(DIHE)=2274.293 E(IMPR)=64.793 E(VDW )=1330.212 E(ELEC)=-21230.000 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=26.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16763.161 grad(E)=1.775 E(BOND)=537.894 E(ANGL)=228.083 | | E(DIHE)=2274.319 E(IMPR)=64.121 E(VDW )=1330.166 E(ELEC)=-21229.534 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=26.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16768.105 grad(E)=1.130 E(BOND)=537.656 E(ANGL)=227.803 | | E(DIHE)=2274.001 E(IMPR)=63.290 E(VDW )=1330.589 E(ELEC)=-21233.227 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=26.466 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16769.305 grad(E)=1.457 E(BOND)=538.277 E(ANGL)=228.170 | | E(DIHE)=2273.771 E(IMPR)=63.781 E(VDW )=1331.027 E(ELEC)=-21236.133 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=26.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16772.879 grad(E)=2.032 E(BOND)=539.330 E(ANGL)=228.546 | | E(DIHE)=2273.163 E(IMPR)=65.002 E(VDW )=1331.900 E(ELEC)=-21242.693 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=26.578 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16772.948 grad(E)=1.778 E(BOND)=539.114 E(ANGL)=228.445 | | E(DIHE)=2273.234 E(IMPR)=64.518 E(VDW )=1331.782 E(ELEC)=-21241.901 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=26.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16777.025 grad(E)=1.227 E(BOND)=540.712 E(ANGL)=228.829 | | E(DIHE)=2272.836 E(IMPR)=63.877 E(VDW )=1332.782 E(ELEC)=-21248.025 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=26.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16777.083 grad(E)=1.372 E(BOND)=541.050 E(ANGL)=228.955 | | E(DIHE)=2272.785 E(IMPR)=64.060 E(VDW )=1332.931 E(ELEC)=-21248.846 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=26.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.464 grad(E)=1.047 E(BOND)=541.418 E(ANGL)=228.346 | | E(DIHE)=2272.731 E(IMPR)=63.492 E(VDW )=1333.810 E(ELEC)=-21252.243 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=26.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.010 grad(E)=1.456 E(BOND)=541.983 E(ANGL)=228.194 | | E(DIHE)=2272.714 E(IMPR)=63.982 E(VDW )=1334.375 E(ELEC)=-21254.253 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=26.688 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16784.377 grad(E)=1.509 E(BOND)=543.096 E(ANGL)=227.078 | | E(DIHE)=2272.689 E(IMPR)=63.570 E(VDW )=1336.216 E(ELEC)=-21258.968 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=26.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16784.446 grad(E)=1.309 E(BOND)=542.834 E(ANGL)=227.147 | | E(DIHE)=2272.690 E(IMPR)=63.346 E(VDW )=1335.973 E(ELEC)=-21258.383 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=26.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16787.504 grad(E)=1.062 E(BOND)=543.643 E(ANGL)=226.256 | | E(DIHE)=2272.715 E(IMPR)=62.945 E(VDW )=1337.359 E(ELEC)=-21262.346 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=26.667 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16787.535 grad(E)=1.171 E(BOND)=543.800 E(ANGL)=226.203 | | E(DIHE)=2272.721 E(IMPR)=63.080 E(VDW )=1337.521 E(ELEC)=-21262.784 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=26.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16790.441 grad(E)=1.113 E(BOND)=543.969 E(ANGL)=225.810 | | E(DIHE)=2272.472 E(IMPR)=63.007 E(VDW )=1338.802 E(ELEC)=-21266.435 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=26.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16790.536 grad(E)=1.330 E(BOND)=544.140 E(ANGL)=225.817 | | E(DIHE)=2272.422 E(IMPR)=63.274 E(VDW )=1339.093 E(ELEC)=-21267.223 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=26.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16792.884 grad(E)=1.638 E(BOND)=543.621 E(ANGL)=225.635 | | E(DIHE)=2272.290 E(IMPR)=63.645 E(VDW )=1340.699 E(ELEC)=-21270.719 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=26.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16793.001 grad(E)=1.323 E(BOND)=543.624 E(ANGL)=225.609 | | E(DIHE)=2272.311 E(IMPR)=63.209 E(VDW )=1340.400 E(ELEC)=-21270.096 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=26.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.053 grad(E)=0.892 E(BOND)=542.128 E(ANGL)=224.983 | | E(DIHE)=2272.314 E(IMPR)=62.763 E(VDW )=1341.637 E(ELEC)=-21271.772 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=26.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16796.258 grad(E)=1.105 E(BOND)=541.872 E(ANGL)=224.926 | | E(DIHE)=2272.319 E(IMPR)=62.991 E(VDW )=1342.077 E(ELEC)=-21272.329 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16798.199 grad(E)=1.390 E(BOND)=540.359 E(ANGL)=224.332 | | E(DIHE)=2272.203 E(IMPR)=63.431 E(VDW )=1343.097 E(ELEC)=-21273.390 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=26.461 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16798.241 grad(E)=1.205 E(BOND)=540.493 E(ANGL)=224.374 | | E(DIHE)=2272.217 E(IMPR)=63.189 E(VDW )=1342.962 E(ELEC)=-21273.256 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=26.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16799.905 grad(E)=1.146 E(BOND)=539.725 E(ANGL)=224.166 | | E(DIHE)=2272.050 E(IMPR)=63.316 E(VDW )=1343.838 E(ELEC)=-21274.681 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=26.403 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16799.949 grad(E)=0.973 E(BOND)=539.774 E(ANGL)=224.159 | | E(DIHE)=2272.072 E(IMPR)=63.125 E(VDW )=1343.712 E(ELEC)=-21274.484 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=26.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16801.495 grad(E)=0.730 E(BOND)=539.589 E(ANGL)=224.175 | | E(DIHE)=2271.944 E(IMPR)=62.875 E(VDW )=1344.176 E(ELEC)=-21275.908 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=26.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16801.771 grad(E)=1.022 E(BOND)=539.632 E(ANGL)=224.289 | | E(DIHE)=2271.868 E(IMPR)=63.132 E(VDW )=1344.485 E(ELEC)=-21276.813 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=26.351 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16803.567 grad(E)=1.100 E(BOND)=539.783 E(ANGL)=224.366 | | E(DIHE)=2271.643 E(IMPR)=63.114 E(VDW )=1345.364 E(ELEC)=-21279.490 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=26.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16803.568 grad(E)=1.085 E(BOND)=539.775 E(ANGL)=224.361 | | E(DIHE)=2271.646 E(IMPR)=63.098 E(VDW )=1345.351 E(ELEC)=-21279.452 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=26.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16805.642 grad(E)=0.870 E(BOND)=539.929 E(ANGL)=224.132 | | E(DIHE)=2271.483 E(IMPR)=62.914 E(VDW )=1346.296 E(ELEC)=-21282.108 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16805.693 grad(E)=1.010 E(BOND)=540.034 E(ANGL)=224.141 | | E(DIHE)=2271.456 E(IMPR)=63.064 E(VDW )=1346.478 E(ELEC)=-21282.592 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=26.259 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16807.438 grad(E)=1.105 E(BOND)=540.211 E(ANGL)=223.968 | | E(DIHE)=2271.483 E(IMPR)=62.910 E(VDW )=1347.498 E(ELEC)=-21285.230 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=26.231 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16807.443 grad(E)=1.047 E(BOND)=540.182 E(ANGL)=223.962 | | E(DIHE)=2271.481 E(IMPR)=62.862 E(VDW )=1347.444 E(ELEC)=-21285.095 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=26.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16808.933 grad(E)=1.024 E(BOND)=540.989 E(ANGL)=223.921 | | E(DIHE)=2271.379 E(IMPR)=62.771 E(VDW )=1348.483 E(ELEC)=-21288.124 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=26.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16808.966 grad(E)=0.882 E(BOND)=540.837 E(ANGL)=223.894 | | E(DIHE)=2271.391 E(IMPR)=62.645 E(VDW )=1348.344 E(ELEC)=-21287.733 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=26.202 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.488 grad(E)=0.686 E(BOND)=541.423 E(ANGL)=223.763 | | E(DIHE)=2271.336 E(IMPR)=62.524 E(VDW )=1349.107 E(ELEC)=-21290.201 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=26.166 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16810.790 grad(E)=0.987 E(BOND)=542.028 E(ANGL)=223.801 | | E(DIHE)=2271.306 E(IMPR)=62.816 E(VDW )=1349.651 E(ELEC)=-21291.892 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=26.142 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16811.609 grad(E)=1.654 E(BOND)=543.001 E(ANGL)=223.947 | | E(DIHE)=2271.165 E(IMPR)=63.556 E(VDW )=1351.049 E(ELEC)=-21295.692 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=26.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-16811.966 grad(E)=1.007 E(BOND)=542.561 E(ANGL)=223.826 | | E(DIHE)=2271.213 E(IMPR)=62.827 E(VDW )=1350.540 E(ELEC)=-21294.344 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=26.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16813.541 grad(E)=0.637 E(BOND)=542.613 E(ANGL)=223.847 | | E(DIHE)=2271.061 E(IMPR)=62.503 E(VDW )=1351.390 E(ELEC)=-21296.311 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=26.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16813.747 grad(E)=0.813 E(BOND)=542.795 E(ANGL)=223.964 | | E(DIHE)=2270.990 E(IMPR)=62.643 E(VDW )=1351.844 E(ELEC)=-21297.318 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=26.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16815.273 grad(E)=0.706 E(BOND)=542.020 E(ANGL)=223.921 | | E(DIHE)=2270.830 E(IMPR)=62.457 E(VDW )=1352.673 E(ELEC)=-21298.423 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=25.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16815.438 grad(E)=0.959 E(BOND)=541.820 E(ANGL)=224.006 | | E(DIHE)=2270.761 E(IMPR)=62.609 E(VDW )=1353.065 E(ELEC)=-21298.923 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=25.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16816.212 grad(E)=1.398 E(BOND)=541.225 E(ANGL)=224.383 | | E(DIHE)=2270.453 E(IMPR)=63.015 E(VDW )=1354.451 E(ELEC)=-21300.891 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=25.900 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16816.535 grad(E)=0.841 E(BOND)=541.342 E(ANGL)=224.194 | | E(DIHE)=2270.559 E(IMPR)=62.446 E(VDW )=1353.953 E(ELEC)=-21300.202 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=25.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16817.744 grad(E)=0.574 E(BOND)=541.117 E(ANGL)=224.131 | | E(DIHE)=2270.441 E(IMPR)=62.306 E(VDW )=1354.749 E(ELEC)=-21301.655 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=25.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16818.026 grad(E)=0.783 E(BOND)=541.149 E(ANGL)=224.215 | | E(DIHE)=2270.355 E(IMPR)=62.466 E(VDW )=1355.378 E(ELEC)=-21302.771 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=25.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16819.021 grad(E)=1.047 E(BOND)=541.137 E(ANGL)=224.195 | | E(DIHE)=2270.425 E(IMPR)=62.480 E(VDW )=1356.673 E(ELEC)=-21305.185 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=25.900 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16819.077 grad(E)=0.836 E(BOND)=541.099 E(ANGL)=224.167 | | E(DIHE)=2270.410 E(IMPR)=62.314 E(VDW )=1356.425 E(ELEC)=-21304.731 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=25.897 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.315 grad(E)=0.643 E(BOND)=540.996 E(ANGL)=223.908 | | E(DIHE)=2270.447 E(IMPR)=62.152 E(VDW )=1357.450 E(ELEC)=-21306.596 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=25.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16820.355 grad(E)=0.760 E(BOND)=541.034 E(ANGL)=223.890 | | E(DIHE)=2270.457 E(IMPR)=62.229 E(VDW )=1357.677 E(ELEC)=-21306.996 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=25.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16821.622 grad(E)=0.729 E(BOND)=540.919 E(ANGL)=223.409 | | E(DIHE)=2270.390 E(IMPR)=62.329 E(VDW )=1358.711 E(ELEC)=-21308.702 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=25.915 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16821.676 grad(E)=0.892 E(BOND)=540.953 E(ANGL)=223.333 | | E(DIHE)=2270.375 E(IMPR)=62.496 E(VDW )=1358.979 E(ELEC)=-21309.131 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=25.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.410 grad(E)=1.300 E(BOND)=541.422 E(ANGL)=223.131 | | E(DIHE)=2270.254 E(IMPR)=63.112 E(VDW )=1360.365 E(ELEC)=-21311.909 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=25.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-16822.591 grad(E)=0.858 E(BOND)=541.220 E(ANGL)=223.151 | | E(DIHE)=2270.290 E(IMPR)=62.631 E(VDW )=1359.931 E(ELEC)=-21311.057 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16823.755 grad(E)=0.546 E(BOND)=541.785 E(ANGL)=223.192 | | E(DIHE)=2270.250 E(IMPR)=62.449 E(VDW )=1360.881 E(ELEC)=-21313.460 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=25.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16823.950 grad(E)=0.705 E(BOND)=542.266 E(ANGL)=223.308 | | E(DIHE)=2270.232 E(IMPR)=62.593 E(VDW )=1361.476 E(ELEC)=-21314.921 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=25.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16825.023 grad(E)=0.727 E(BOND)=542.996 E(ANGL)=223.493 | | E(DIHE)=2270.210 E(IMPR)=62.466 E(VDW )=1362.561 E(ELEC)=-21317.882 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=25.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16825.054 grad(E)=0.862 E(BOND)=543.192 E(ANGL)=223.561 | | E(DIHE)=2270.207 E(IMPR)=62.537 E(VDW )=1362.785 E(ELEC)=-21318.479 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=25.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16825.911 grad(E)=0.906 E(BOND)=544.127 E(ANGL)=223.721 | | E(DIHE)=2270.211 E(IMPR)=62.467 E(VDW )=1364.125 E(ELEC)=-21321.788 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=25.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16825.956 grad(E)=0.723 E(BOND)=543.917 E(ANGL)=223.668 | | E(DIHE)=2270.209 E(IMPR)=62.347 E(VDW )=1363.875 E(ELEC)=-21321.183 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=25.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.900 grad(E)=0.519 E(BOND)=544.019 E(ANGL)=223.526 | | E(DIHE)=2270.272 E(IMPR)=62.110 E(VDW )=1364.622 E(ELEC)=-21322.671 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=25.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-16827.190 grad(E)=0.743 E(BOND)=544.294 E(ANGL)=223.515 | | E(DIHE)=2270.335 E(IMPR)=62.139 E(VDW )=1365.341 E(ELEC)=-21324.068 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=25.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16828.101 grad(E)=1.018 E(BOND)=544.608 E(ANGL)=223.752 | | E(DIHE)=2270.143 E(IMPR)=62.168 E(VDW )=1366.961 E(ELEC)=-21326.967 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=25.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16828.168 grad(E)=0.792 E(BOND)=544.494 E(ANGL)=223.669 | | E(DIHE)=2270.182 E(IMPR)=62.002 E(VDW )=1366.620 E(ELEC)=-21326.369 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=25.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16829.283 grad(E)=0.613 E(BOND)=544.600 E(ANGL)=224.024 | | E(DIHE)=2270.063 E(IMPR)=61.728 E(VDW )=1368.080 E(ELEC)=-21329.054 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=26.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16829.305 grad(E)=0.701 E(BOND)=544.657 E(ANGL)=224.110 | | E(DIHE)=2270.044 E(IMPR)=61.763 E(VDW )=1368.322 E(ELEC)=-21329.489 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=26.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16830.279 grad(E)=0.694 E(BOND)=544.449 E(ANGL)=224.255 | | E(DIHE)=2270.153 E(IMPR)=61.660 E(VDW )=1369.772 E(ELEC)=-21331.972 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=26.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16830.288 grad(E)=0.763 E(BOND)=544.450 E(ANGL)=224.285 | | E(DIHE)=2270.165 E(IMPR)=61.698 E(VDW )=1369.926 E(ELEC)=-21332.231 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=26.125 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.859 grad(E)=1.015 E(BOND)=544.111 E(ANGL)=224.194 | | E(DIHE)=2270.292 E(IMPR)=61.985 E(VDW )=1371.517 E(ELEC)=-21334.524 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=26.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16830.981 grad(E)=0.679 E(BOND)=544.159 E(ANGL)=224.191 | | E(DIHE)=2270.253 E(IMPR)=61.702 E(VDW )=1371.042 E(ELEC)=-21333.848 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=26.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.737 grad(E)=0.493 E(BOND)=543.708 E(ANGL)=223.955 | | E(DIHE)=2270.312 E(IMPR)=61.597 E(VDW )=1371.904 E(ELEC)=-21334.734 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.862 grad(E)=0.675 E(BOND)=543.524 E(ANGL)=223.873 | | E(DIHE)=2270.349 E(IMPR)=61.697 E(VDW )=1372.431 E(ELEC)=-21335.266 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16832.488 grad(E)=0.986 E(BOND)=543.041 E(ANGL)=223.448 | | E(DIHE)=2270.338 E(IMPR)=61.928 E(VDW )=1373.887 E(ELEC)=-21336.641 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=26.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16832.542 grad(E)=0.754 E(BOND)=543.114 E(ANGL)=223.521 | | E(DIHE)=2270.340 E(IMPR)=61.745 E(VDW )=1373.563 E(ELEC)=-21336.339 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=26.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.397 grad(E)=0.519 E(BOND)=543.059 E(ANGL)=223.124 | | E(DIHE)=2270.346 E(IMPR)=61.696 E(VDW )=1374.721 E(ELEC)=-21337.846 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=26.344 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16833.457 grad(E)=0.647 E(BOND)=543.100 E(ANGL)=223.028 | | E(DIHE)=2270.349 E(IMPR)=61.800 E(VDW )=1375.125 E(ELEC)=-21338.363 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=26.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.303 grad(E)=0.531 E(BOND)=543.442 E(ANGL)=222.897 | | E(DIHE)=2270.444 E(IMPR)=61.637 E(VDW )=1376.214 E(ELEC)=-21340.463 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=26.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16834.358 grad(E)=0.673 E(BOND)=543.606 E(ANGL)=222.887 | | E(DIHE)=2270.477 E(IMPR)=61.709 E(VDW )=1376.576 E(ELEC)=-21341.150 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16835.116 grad(E)=0.842 E(BOND)=544.176 E(ANGL)=223.065 | | E(DIHE)=2270.310 E(IMPR)=61.804 E(VDW )=1377.848 E(ELEC)=-21343.897 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=26.438 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16835.135 grad(E)=0.721 E(BOND)=544.072 E(ANGL)=223.023 | | E(DIHE)=2270.332 E(IMPR)=61.717 E(VDW )=1377.672 E(ELEC)=-21343.523 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=26.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.950 grad(E)=0.621 E(BOND)=544.425 E(ANGL)=223.196 | | E(DIHE)=2270.229 E(IMPR)=61.488 E(VDW )=1378.661 E(ELEC)=-21345.601 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=26.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16835.952 grad(E)=0.652 E(BOND)=544.451 E(ANGL)=223.210 | | E(DIHE)=2270.224 E(IMPR)=61.499 E(VDW )=1378.712 E(ELEC)=-21345.706 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=26.512 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.680 grad(E)=0.656 E(BOND)=544.525 E(ANGL)=223.087 | | E(DIHE)=2270.131 E(IMPR)=61.492 E(VDW )=1379.554 E(ELEC)=-21347.208 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=26.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.686 grad(E)=0.719 E(BOND)=544.548 E(ANGL)=223.084 | | E(DIHE)=2270.123 E(IMPR)=61.530 E(VDW )=1379.640 E(ELEC)=-21347.359 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=26.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.393 grad(E)=0.653 E(BOND)=544.816 E(ANGL)=222.969 | | E(DIHE)=2270.019 E(IMPR)=61.520 E(VDW )=1380.555 E(ELEC)=-21349.104 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=26.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16837.394 grad(E)=0.628 E(BOND)=544.801 E(ANGL)=222.969 | | E(DIHE)=2270.023 E(IMPR)=61.504 E(VDW )=1380.521 E(ELEC)=-21349.039 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=26.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16838.113 grad(E)=0.541 E(BOND)=545.018 E(ANGL)=222.959 | | E(DIHE)=2270.098 E(IMPR)=61.340 E(VDW )=1381.135 E(ELEC)=-21350.473 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=26.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16838.200 grad(E)=0.746 E(BOND)=545.189 E(ANGL)=222.997 | | E(DIHE)=2270.137 E(IMPR)=61.400 E(VDW )=1381.442 E(ELEC)=-21351.175 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=26.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16838.825 grad(E)=0.790 E(BOND)=545.532 E(ANGL)=223.080 | | E(DIHE)=2270.246 E(IMPR)=61.268 E(VDW )=1382.287 E(ELEC)=-21353.035 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=26.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16838.858 grad(E)=0.630 E(BOND)=545.443 E(ANGL)=223.047 | | E(DIHE)=2270.226 E(IMPR)=61.194 E(VDW )=1382.129 E(ELEC)=-21352.695 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=26.773 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.561 grad(E)=0.422 E(BOND)=545.235 E(ANGL)=222.887 | | E(DIHE)=2270.181 E(IMPR)=61.096 E(VDW )=1382.611 E(ELEC)=-21353.369 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=26.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.793 grad(E)=0.562 E(BOND)=545.177 E(ANGL)=222.815 | | E(DIHE)=2270.142 E(IMPR)=61.199 E(VDW )=1383.098 E(ELEC)=-21354.030 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=26.737 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16840.594 grad(E)=0.547 E(BOND)=544.449 E(ANGL)=222.587 | | E(DIHE)=2270.065 E(IMPR)=61.221 E(VDW )=1383.916 E(ELEC)=-21354.582 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=26.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16840.599 grad(E)=0.590 E(BOND)=544.407 E(ANGL)=222.579 | | E(DIHE)=2270.059 E(IMPR)=61.253 E(VDW )=1383.985 E(ELEC)=-21354.626 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=26.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16841.083 grad(E)=0.978 E(BOND)=544.015 E(ANGL)=222.460 | | E(DIHE)=2270.151 E(IMPR)=61.628 E(VDW )=1384.937 E(ELEC)=-21355.853 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=26.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-16841.174 grad(E)=0.678 E(BOND)=544.083 E(ANGL)=222.467 | | E(DIHE)=2270.124 E(IMPR)=61.370 E(VDW )=1384.662 E(ELEC)=-21355.504 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=26.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16841.876 grad(E)=0.476 E(BOND)=544.094 E(ANGL)=222.506 | | E(DIHE)=2270.204 E(IMPR)=61.292 E(VDW )=1385.351 E(ELEC)=-21356.806 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=26.426 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.911 grad(E)=0.578 E(BOND)=544.136 E(ANGL)=222.544 | | E(DIHE)=2270.227 E(IMPR)=61.357 E(VDW )=1385.546 E(ELEC)=-21357.167 | | E(HARM)=0.000 E(CDIH)=5.052 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.576 grad(E)=0.500 E(BOND)=544.257 E(ANGL)=222.601 | | E(DIHE)=2270.177 E(IMPR)=61.366 E(VDW )=1386.249 E(ELEC)=-21358.569 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=26.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16842.618 grad(E)=0.634 E(BOND)=544.339 E(ANGL)=222.646 | | E(DIHE)=2270.163 E(IMPR)=61.461 E(VDW )=1386.480 E(ELEC)=-21359.021 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=26.256 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.194 grad(E)=0.719 E(BOND)=544.458 E(ANGL)=222.713 | | E(DIHE)=2270.104 E(IMPR)=61.466 E(VDW )=1387.456 E(ELEC)=-21360.629 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=26.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16843.214 grad(E)=0.598 E(BOND)=544.417 E(ANGL)=222.688 | | E(DIHE)=2270.113 E(IMPR)=61.395 E(VDW )=1387.302 E(ELEC)=-21360.379 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=26.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.841 grad(E)=0.541 E(BOND)=544.362 E(ANGL)=222.530 | | E(DIHE)=2270.050 E(IMPR)=61.300 E(VDW )=1388.066 E(ELEC)=-21361.381 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=26.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16843.862 grad(E)=0.647 E(BOND)=544.376 E(ANGL)=222.513 | | E(DIHE)=2270.038 E(IMPR)=61.345 E(VDW )=1388.236 E(ELEC)=-21361.601 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=26.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.360 grad(E)=0.767 E(BOND)=544.660 E(ANGL)=222.252 | | E(DIHE)=2269.981 E(IMPR)=61.489 E(VDW )=1389.185 E(ELEC)=-21363.181 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=26.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16844.388 grad(E)=0.611 E(BOND)=544.586 E(ANGL)=222.287 | | E(DIHE)=2269.991 E(IMPR)=61.379 E(VDW )=1389.005 E(ELEC)=-21362.885 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=26.120 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.988 grad(E)=0.397 E(BOND)=545.029 E(ANGL)=222.089 | | E(DIHE)=2270.005 E(IMPR)=61.378 E(VDW )=1389.696 E(ELEC)=-21364.452 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=26.120 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16845.039 grad(E)=0.497 E(BOND)=545.246 E(ANGL)=222.042 | | E(DIHE)=2270.012 E(IMPR)=61.473 E(VDW )=1389.968 E(ELEC)=-21365.057 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=26.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16845.630 grad(E)=0.397 E(BOND)=545.671 E(ANGL)=222.025 | | E(DIHE)=2270.031 E(IMPR)=61.375 E(VDW )=1390.523 E(ELEC)=-21366.536 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=26.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16845.724 grad(E)=0.558 E(BOND)=546.000 E(ANGL)=222.067 | | E(DIHE)=2270.044 E(IMPR)=61.427 E(VDW )=1390.854 E(ELEC)=-21367.400 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16846.137 grad(E)=0.861 E(BOND)=546.315 E(ANGL)=221.883 | | E(DIHE)=2270.014 E(IMPR)=61.542 E(VDW )=1391.683 E(ELEC)=-21368.930 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=26.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-16846.214 grad(E)=0.597 E(BOND)=546.190 E(ANGL)=221.913 | | E(DIHE)=2270.022 E(IMPR)=61.382 E(VDW )=1391.445 E(ELEC)=-21368.498 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=26.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16846.774 grad(E)=0.484 E(BOND)=545.987 E(ANGL)=221.529 | | E(DIHE)=2269.940 E(IMPR)=61.399 E(VDW )=1392.016 E(ELEC)=-21369.070 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=26.231 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.786 grad(E)=0.556 E(BOND)=545.973 E(ANGL)=221.478 | | E(DIHE)=2269.927 E(IMPR)=61.448 E(VDW )=1392.112 E(ELEC)=-21369.164 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=26.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.307 grad(E)=0.541 E(BOND)=545.686 E(ANGL)=221.167 | | E(DIHE)=2269.918 E(IMPR)=61.516 E(VDW )=1392.651 E(ELEC)=-21369.797 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=26.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.308 grad(E)=0.569 E(BOND)=545.676 E(ANGL)=221.154 | | E(DIHE)=2269.918 E(IMPR)=61.535 E(VDW )=1392.680 E(ELEC)=-21369.830 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=26.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.754 grad(E)=0.638 E(BOND)=545.468 E(ANGL)=221.152 | | E(DIHE)=2269.969 E(IMPR)=61.687 E(VDW )=1393.209 E(ELEC)=-21370.874 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=26.347 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.764 grad(E)=0.551 E(BOND)=545.482 E(ANGL)=221.144 | | E(DIHE)=2269.962 E(IMPR)=61.624 E(VDW )=1393.140 E(ELEC)=-21370.741 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=26.341 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.254 grad(E)=0.471 E(BOND)=545.329 E(ANGL)=221.375 | | E(DIHE)=2269.902 E(IMPR)=61.667 E(VDW )=1393.601 E(ELEC)=-21371.752 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.265 grad(E)=0.543 E(BOND)=545.322 E(ANGL)=221.425 | | E(DIHE)=2269.892 E(IMPR)=61.715 E(VDW )=1393.681 E(ELEC)=-21371.923 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=26.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.663 grad(E)=0.618 E(BOND)=545.096 E(ANGL)=221.688 | | E(DIHE)=2269.705 E(IMPR)=61.823 E(VDW )=1394.265 E(ELEC)=-21372.846 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=26.395 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.676 grad(E)=0.517 E(BOND)=545.118 E(ANGL)=221.640 | | E(DIHE)=2269.733 E(IMPR)=61.756 E(VDW )=1394.175 E(ELEC)=-21372.705 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=26.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.182 grad(E)=0.350 E(BOND)=544.867 E(ANGL)=221.633 | | E(DIHE)=2269.673 E(IMPR)=61.587 E(VDW )=1394.619 E(ELEC)=-21373.176 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.256 grad(E)=0.462 E(BOND)=544.791 E(ANGL)=221.671 | | E(DIHE)=2269.641 E(IMPR)=61.582 E(VDW )=1394.870 E(ELEC)=-21373.436 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=26.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16849.752 grad(E)=0.529 E(BOND)=544.705 E(ANGL)=221.534 | | E(DIHE)=2269.654 E(IMPR)=61.490 E(VDW )=1395.390 E(ELEC)=-21374.174 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=26.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16849.754 grad(E)=0.567 E(BOND)=544.708 E(ANGL)=221.530 | | E(DIHE)=2269.655 E(IMPR)=61.502 E(VDW )=1395.429 E(ELEC)=-21374.228 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=26.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.125 grad(E)=0.611 E(BOND)=545.017 E(ANGL)=221.467 | | E(DIHE)=2269.651 E(IMPR)=61.540 E(VDW )=1396.011 E(ELEC)=-21375.491 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=26.467 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16850.151 grad(E)=0.473 E(BOND)=544.935 E(ANGL)=221.466 | | E(DIHE)=2269.652 E(IMPR)=61.467 E(VDW )=1395.890 E(ELEC)=-21375.234 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=26.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.552 grad(E)=0.327 E(BOND)=545.192 E(ANGL)=221.459 | | E(DIHE)=2269.664 E(IMPR)=61.428 E(VDW )=1396.221 E(ELEC)=-21376.186 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=26.458 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16850.649 grad(E)=0.452 E(BOND)=545.455 E(ANGL)=221.495 | | E(DIHE)=2269.676 E(IMPR)=61.503 E(VDW )=1396.486 E(ELEC)=-21376.934 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=26.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16851.094 grad(E)=0.526 E(BOND)=545.975 E(ANGL)=221.453 | | E(DIHE)=2269.733 E(IMPR)=61.500 E(VDW )=1396.968 E(ELEC)=-21378.375 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.094 grad(E)=0.519 E(BOND)=545.966 E(ANGL)=221.452 | | E(DIHE)=2269.732 E(IMPR)=61.496 E(VDW )=1396.962 E(ELEC)=-21378.355 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.443 grad(E)=0.640 E(BOND)=546.320 E(ANGL)=221.357 | | E(DIHE)=2269.727 E(IMPR)=61.556 E(VDW )=1397.412 E(ELEC)=-21379.430 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=26.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.460 grad(E)=0.518 E(BOND)=546.243 E(ANGL)=221.365 | | E(DIHE)=2269.727 E(IMPR)=61.492 E(VDW )=1397.331 E(ELEC)=-21379.240 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=26.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.884 grad(E)=0.410 E(BOND)=546.329 E(ANGL)=221.280 | | E(DIHE)=2269.705 E(IMPR)=61.423 E(VDW )=1397.700 E(ELEC)=-21379.893 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=26.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.896 grad(E)=0.479 E(BOND)=546.364 E(ANGL)=221.275 | | E(DIHE)=2269.702 E(IMPR)=61.448 E(VDW )=1397.773 E(ELEC)=-21380.019 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=26.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16852.229 grad(E)=0.537 E(BOND)=546.315 E(ANGL)=221.204 | | E(DIHE)=2269.753 E(IMPR)=61.494 E(VDW )=1398.150 E(ELEC)=-21380.641 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=26.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16852.233 grad(E)=0.484 E(BOND)=546.313 E(ANGL)=221.206 | | E(DIHE)=2269.747 E(IMPR)=61.466 E(VDW )=1398.114 E(ELEC)=-21380.583 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=26.294 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16852.644 grad(E)=0.366 E(BOND)=546.226 E(ANGL)=221.191 | | E(DIHE)=2269.853 E(IMPR)=61.412 E(VDW )=1398.401 E(ELEC)=-21381.178 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=26.251 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16852.665 grad(E)=0.448 E(BOND)=546.227 E(ANGL)=221.204 | | E(DIHE)=2269.884 E(IMPR)=61.444 E(VDW )=1398.484 E(ELEC)=-21381.345 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=26.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16853.024 grad(E)=0.535 E(BOND)=546.089 E(ANGL)=221.186 | | E(DIHE)=2269.862 E(IMPR)=61.497 E(VDW )=1398.727 E(ELEC)=-21381.781 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16853.025 grad(E)=0.518 E(BOND)=546.091 E(ANGL)=221.185 | | E(DIHE)=2269.863 E(IMPR)=61.488 E(VDW )=1398.719 E(ELEC)=-21381.768 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16853.385 grad(E)=0.407 E(BOND)=545.914 E(ANGL)=221.146 | | E(DIHE)=2269.768 E(IMPR)=61.482 E(VDW )=1398.917 E(ELEC)=-21381.987 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=26.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16853.385 grad(E)=0.407 E(BOND)=545.914 E(ANGL)=221.146 | | E(DIHE)=2269.768 E(IMPR)=61.482 E(VDW )=1398.918 E(ELEC)=-21381.988 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=26.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16853.718 grad(E)=0.293 E(BOND)=545.664 E(ANGL)=221.107 | | E(DIHE)=2269.782 E(IMPR)=61.345 E(VDW )=1399.047 E(ELEC)=-21382.037 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=26.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-16853.825 grad(E)=0.422 E(BOND)=545.490 E(ANGL)=221.112 | | E(DIHE)=2269.799 E(IMPR)=61.304 E(VDW )=1399.177 E(ELEC)=-21382.083 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=26.157 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16854.076 grad(E)=0.739 E(BOND)=545.527 E(ANGL)=221.199 | | E(DIHE)=2269.819 E(IMPR)=61.338 E(VDW )=1399.408 E(ELEC)=-21382.775 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16854.133 grad(E)=0.502 E(BOND)=545.491 E(ANGL)=221.156 | | E(DIHE)=2269.812 E(IMPR)=61.242 E(VDW )=1399.337 E(ELEC)=-21382.568 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=26.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.434 grad(E)=0.436 E(BOND)=545.719 E(ANGL)=221.255 | | E(DIHE)=2269.776 E(IMPR)=61.197 E(VDW )=1399.465 E(ELEC)=-21383.251 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16854.434 grad(E)=0.427 E(BOND)=545.713 E(ANGL)=221.252 | | E(DIHE)=2269.776 E(IMPR)=61.194 E(VDW )=1399.462 E(ELEC)=-21383.237 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.747 grad(E)=0.298 E(BOND)=545.935 E(ANGL)=221.290 | | E(DIHE)=2269.736 E(IMPR)=61.098 E(VDW )=1399.536 E(ELEC)=-21383.723 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.129 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-16854.819 grad(E)=0.412 E(BOND)=546.150 E(ANGL)=221.350 | | E(DIHE)=2269.708 E(IMPR)=61.107 E(VDW )=1399.596 E(ELEC)=-21384.093 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=26.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16855.116 grad(E)=0.531 E(BOND)=546.363 E(ANGL)=221.231 | | E(DIHE)=2269.743 E(IMPR)=61.163 E(VDW )=1399.708 E(ELEC)=-21384.633 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=26.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16855.124 grad(E)=0.451 E(BOND)=546.322 E(ANGL)=221.241 | | E(DIHE)=2269.738 E(IMPR)=61.124 E(VDW )=1399.691 E(ELEC)=-21384.556 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=26.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16855.452 grad(E)=0.368 E(BOND)=546.384 E(ANGL)=221.053 | | E(DIHE)=2269.796 E(IMPR)=61.110 E(VDW )=1399.814 E(ELEC)=-21384.897 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=26.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16855.454 grad(E)=0.395 E(BOND)=546.395 E(ANGL)=221.042 | | E(DIHE)=2269.801 E(IMPR)=61.122 E(VDW )=1399.824 E(ELEC)=-21384.923 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=26.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16855.748 grad(E)=0.390 E(BOND)=546.522 E(ANGL)=220.892 | | E(DIHE)=2269.846 E(IMPR)=61.166 E(VDW )=1399.903 E(ELEC)=-21385.383 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=26.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16855.757 grad(E)=0.463 E(BOND)=546.559 E(ANGL)=220.869 | | E(DIHE)=2269.855 E(IMPR)=61.205 E(VDW )=1399.920 E(ELEC)=-21385.477 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=26.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16856.047 grad(E)=0.379 E(BOND)=546.848 E(ANGL)=220.802 | | E(DIHE)=2269.939 E(IMPR)=61.156 E(VDW )=1400.009 E(ELEC)=-21386.168 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=26.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16856.048 grad(E)=0.365 E(BOND)=546.835 E(ANGL)=220.803 | | E(DIHE)=2269.936 E(IMPR)=61.151 E(VDW )=1400.005 E(ELEC)=-21386.143 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=26.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16856.323 grad(E)=0.260 E(BOND)=546.865 E(ANGL)=220.773 | | E(DIHE)=2269.952 E(IMPR)=61.102 E(VDW )=1400.059 E(ELEC)=-21386.462 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=26.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-16856.424 grad(E)=0.371 E(BOND)=546.968 E(ANGL)=220.783 | | E(DIHE)=2269.972 E(IMPR)=61.117 E(VDW )=1400.120 E(ELEC)=-21386.803 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-16856.566 grad(E)=0.775 E(BOND)=546.528 E(ANGL)=220.704 | | E(DIHE)=2270.051 E(IMPR)=61.182 E(VDW )=1400.181 E(ELEC)=-21386.686 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=26.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16856.656 grad(E)=0.456 E(BOND)=546.672 E(ANGL)=220.717 | | E(DIHE)=2270.020 E(IMPR)=61.059 E(VDW )=1400.156 E(ELEC)=-21386.732 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=26.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.210 E(NOE)= 2.200 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.032 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.202 E(NOE)= 2.034 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.464 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.254 E(NOE)= 3.221 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 6 ========== set-i-atoms 4 THR HA set-j-atoms 5 GLY HN R= 3.462 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 18 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 3.835 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.135 E(NOE)= 0.914 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.210 E(NOE)= 2.200 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.533 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.032 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.202 E(NOE)= 2.034 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.464 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.254 E(NOE)= 3.221 ========== spectrum 1 restraint 236 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.758 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.158 E(NOE)= 1.256 ========== spectrum 1 restraint 291 ========== set-i-atoms 13 PHE HE1 13 PHE HE2 set-j-atoms 15 SER HA R= 6.807 NOE= 0.00 (- 0.00/+ 6.66) Delta= -0.147 E(NOE)= 1.077 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.498 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 574 ========== set-i-atoms 17 LYS HA set-j-atoms 20 LYS HN R= 4.432 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.112 E(NOE)= 0.627 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.353 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 687 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.613 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 705 ========== set-i-atoms 89 ASP HB1 set-j-atoms 91 THR HN R= 4.408 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.178 E(NOE)= 1.587 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.364 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.486 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.166 E(NOE)= 1.371 ========== spectrum 1 restraint 1262 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HB1 73 ASP HB2 R= 4.690 NOE= 0.00 (- 0.00/+ 4.58) Delta= -0.110 E(NOE)= 0.611 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 16 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 16 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.198846E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.776 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.775586 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.395 1.458 -0.063 0.977 250.000 ( 33 C | 34 N ) 1.275 1.329 -0.054 0.741 250.000 ( 36 N | 36 CA ) 1.401 1.458 -0.057 0.803 250.000 ( 56 C | 57 N ) 1.264 1.329 -0.065 1.043 250.000 ( 82 N | 82 CA ) 1.408 1.458 -0.050 0.637 250.000 ( 95 CA | 95 CB ) 1.593 1.540 0.053 0.715 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186625E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ2 ) 114.652 109.469 5.183 0.409 50.000 ( 14 N | 14 CA | 14 C ) 104.762 111.140 -6.377 3.097 250.000 ( 18 CB | 18 OG | 18 HG ) 103.710 109.497 -5.787 0.510 50.000 ( 21 CB | 21 OG | 21 HG ) 102.624 109.497 -6.873 0.719 50.000 ( 33 HD2 | 33 CD | 33 N ) 105.417 110.828 -5.411 0.446 50.000 ( 36 CA | 36 CB | 36 HB2 ) 103.914 109.283 -5.369 0.439 50.000 ( 35 C | 36 N | 36 HN ) 124.303 119.249 5.054 0.389 50.000 ( 46 CB | 46 OG | 46 HG ) 103.047 109.497 -6.450 0.634 50.000 ( 56 CA | 56 CB | 56 HB2 ) 103.269 109.283 -6.014 0.551 50.000 ( 56 CA | 56 CB | 56 CG ) 119.060 114.059 5.001 1.905 250.000 ( 56 CD | 56 CE | 56 HE2 ) 114.472 108.724 5.749 0.503 50.000 ( 63 N | 63 CA | 63 C ) 104.767 111.140 -6.373 3.093 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.542 120.002 -5.460 0.454 50.000 ( 91 CB | 91 OG1 | 91 HG1 ) 103.125 109.500 -6.375 0.619 50.000 ( 96 N | 96 CA | 96 HA ) 113.497 108.051 5.446 0.452 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.096 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09616 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -174.333 180.000 -5.667 0.978 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.836 180.000 -8.164 2.030 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -174.190 180.000 -5.810 1.028 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 168.964 180.000 11.036 3.710 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -171.228 180.000 -8.772 2.344 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.532 180.000 6.468 1.274 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 170.115 180.000 9.885 2.977 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.559 180.000 5.441 0.902 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.432 180.000 5.568 0.944 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.910 180.000 5.090 0.789 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.685 180.000 6.315 1.215 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -167.498 180.000 -12.502 4.761 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.505 180.000 7.495 1.711 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -174.237 180.000 -5.763 1.012 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 173.954 180.000 6.046 1.114 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.313 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.31272 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4731 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4731 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 177243 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3636.153 grad(E)=2.773 E(BOND)=55.902 E(ANGL)=181.256 | | E(DIHE)=454.004 E(IMPR)=61.059 E(VDW )=-483.254 E(ELEC)=-3936.574 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=26.175 | | E(COUP)=0.000 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 4731 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_8.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= 4731 current= 0 HEAP: maximum use= 2431239 current use= 822672 X-PLOR: total CPU time= 876.8300 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:37:48 28-Dec-04