XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:26 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_13.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2148.31 COOR>REMARK E-NOE_restraints: 27.1834 COOR>REMARK E-CDIH_restraints: 4.08619 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.049744E-02 COOR>REMARK RMS-CDIH_restraints: 0.682474 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 7 13 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:23 created by user: COOR>ATOM 1 HA MET 1 1.739 0.833 -1.845 1.00 0.00 COOR>ATOM 2 CB MET 1 3.565 0.157 -0.945 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.603000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.357000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.232000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -38.516000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.077000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.901000 X-PLOR>evaluate ($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= 1722(MAXA= 36000) NBOND= 1731(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1836(MAXA= 36000) NBOND= 1807(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 157(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2484(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 373(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1866(MAXA= 36000) NBOND= 1827(MAXB= 36000) NTHETA= 3127(MAXT= 36000) NGRP= 167(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2514(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1866(MAXA= 36000) NBOND= 1827(MAXB= 36000) NTHETA= 3127(MAXT= 36000) NGRP= 167(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2514(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1962(MAXA= 36000) NBOND= 1891(MAXB= 36000) NTHETA= 3159(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2610(MAXA= 36000) NBOND= 2323(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2160(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2808(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2316(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 3277(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2316(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 3277(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2463(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 3326(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3111(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 3542(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2655(MAXA= 36000) NBOND= 2353(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3303(MAXA= 36000) NBOND= 2785(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2838(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3486(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2931(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3579(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2931(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3579(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3123(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3771(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3126(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3774(MAXA= 36000) NBOND= 3099(MAXB= 36000) NTHETA= 3763(MAXT= 36000) NGRP= 803(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3360(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3360(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3423(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3615(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4263(MAXA= 36000) NBOND= 3425(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 966(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3786(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4434(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3951(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3981(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3981(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4110(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 915(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4296(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 977(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4944(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5037(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1224(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5037(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1224(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4518(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4011(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5166(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4227(MAXT= 36000) NGRP= 1267(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4770(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5418(MAXA= 36000) NBOND= 4195(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 1351(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4770(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5418(MAXA= 36000) NBOND= 4195(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 1351(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5430(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4791 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4791 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3114 atoms have been selected out of 4791 SELRPN: 3114 atoms have been selected out of 4791 SELRPN: 3114 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4791 SELRPN: 1677 atoms have been selected out of 4791 SELRPN: 1677 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9342 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 464332 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7895.261 grad(E)=26.272 E(BOND)=958.733 E(ANGL)=277.139 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=974.881 E(ELEC)=-10853.091 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7982.581 grad(E)=25.600 E(BOND)=964.003 E(ANGL)=284.572 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=966.386 E(ELEC)=-10944.619 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8093.183 grad(E)=25.415 E(BOND)=1041.929 E(ANGL)=392.084 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=942.412 E(ELEC)=-11216.684 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8237.919 grad(E)=24.945 E(BOND)=1153.980 E(ANGL)=323.659 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=921.967 E(ELEC)=-11384.602 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8295.404 grad(E)=25.075 E(BOND)=1347.265 E(ANGL)=284.744 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=900.853 E(ELEC)=-11575.343 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8488.612 grad(E)=24.919 E(BOND)=1381.465 E(ANGL)=286.700 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=903.241 E(ELEC)=-11807.094 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8621.658 grad(E)=25.630 E(BOND)=1649.570 E(ANGL)=304.804 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=920.672 E(ELEC)=-12243.781 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8955.507 grad(E)=26.692 E(BOND)=1520.917 E(ANGL)=350.650 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=956.803 E(ELEC)=-12530.953 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8955.819 grad(E)=26.816 E(BOND)=1520.617 E(ANGL)=357.472 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=958.796 E(ELEC)=-12539.779 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9291.864 grad(E)=26.025 E(BOND)=1517.166 E(ANGL)=357.765 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=1001.374 E(ELEC)=-12915.245 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9297.284 grad(E)=25.726 E(BOND)=1504.353 E(ANGL)=332.881 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=993.997 E(ELEC)=-12875.591 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9429.898 grad(E)=25.128 E(BOND)=1303.097 E(ANGL)=314.075 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=980.985 E(ELEC)=-12775.132 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9432.736 grad(E)=24.960 E(BOND)=1321.602 E(ANGL)=304.070 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=982.412 E(ELEC)=-12787.896 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9494.283 grad(E)=24.752 E(BOND)=1239.401 E(ANGL)=287.846 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=979.363 E(ELEC)=-12747.969 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9508.353 grad(E)=24.883 E(BOND)=1194.557 E(ANGL)=290.308 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=977.433 E(ELEC)=-12717.728 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9556.347 grad(E)=24.979 E(BOND)=1137.323 E(ANGL)=355.511 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=967.247 E(ELEC)=-12763.505 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9558.399 grad(E)=24.852 E(BOND)=1145.169 E(ANGL)=336.355 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=968.796 E(ELEC)=-12755.796 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9631.308 grad(E)=24.792 E(BOND)=1105.181 E(ANGL)=332.846 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=964.847 E(ELEC)=-12781.259 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9709.662 grad(E)=25.182 E(BOND)=1091.829 E(ANGL)=332.697 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=963.104 E(ELEC)=-12844.368 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9899.532 grad(E)=25.224 E(BOND)=1193.573 E(ANGL)=308.049 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=941.285 E(ELEC)=-13089.515 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9911.822 grad(E)=25.537 E(BOND)=1251.783 E(ANGL)=321.294 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=938.994 E(ELEC)=-13170.970 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464520 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9918.854 grad(E)=26.056 E(BOND)=1605.468 E(ANGL)=369.104 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=911.198 E(ELEC)=-13551.701 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10015.382 grad(E)=24.790 E(BOND)=1389.718 E(ANGL)=292.571 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=921.279 E(ELEC)=-13366.027 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10049.488 grad(E)=24.711 E(BOND)=1341.243 E(ANGL)=290.063 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=918.030 E(ELEC)=-13345.899 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10074.169 grad(E)=24.864 E(BOND)=1281.765 E(ANGL)=293.865 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=912.664 E(ELEC)=-13309.538 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10116.957 grad(E)=25.080 E(BOND)=1240.411 E(ANGL)=329.213 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=918.098 E(ELEC)=-13351.756 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10120.966 grad(E)=24.875 E(BOND)=1246.788 E(ANGL)=310.966 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=916.508 E(ELEC)=-13342.304 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10175.628 grad(E)=24.939 E(BOND)=1228.535 E(ANGL)=328.493 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=931.050 E(ELEC)=-13410.782 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10182.426 grad(E)=25.125 E(BOND)=1231.065 E(ANGL)=345.516 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=940.970 E(ELEC)=-13447.052 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10241.385 grad(E)=24.769 E(BOND)=1199.920 E(ANGL)=300.393 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=952.569 E(ELEC)=-13441.343 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10241.387 grad(E)=24.772 E(BOND)=1199.810 E(ANGL)=300.392 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=952.645 E(ELEC)=-13441.310 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10276.420 grad(E)=24.720 E(BOND)=1201.251 E(ANGL)=294.994 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=954.333 E(ELEC)=-13474.075 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10330.549 grad(E)=25.074 E(BOND)=1241.902 E(ANGL)=309.549 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=963.924 E(ELEC)=-13593.000 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10370.810 grad(E)=25.550 E(BOND)=1400.000 E(ANGL)=363.117 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=975.322 E(ELEC)=-13856.326 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10390.357 grad(E)=25.015 E(BOND)=1331.575 E(ANGL)=323.797 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=969.751 E(ELEC)=-13762.556 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10461.176 grad(E)=24.881 E(BOND)=1297.997 E(ANGL)=308.516 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=977.030 E(ELEC)=-13791.794 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10468.725 grad(E)=25.106 E(BOND)=1289.723 E(ANGL)=317.800 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=981.180 E(ELEC)=-13804.505 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464961 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-10567.542 grad(E)=24.832 E(BOND)=1286.495 E(ANGL)=313.837 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=1012.844 E(ELEC)=-13927.795 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-10568.653 grad(E)=24.893 E(BOND)=1290.988 E(ANGL)=318.544 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=1017.531 E(ELEC)=-13942.793 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10610.102 grad(E)=24.847 E(BOND)=1238.436 E(ANGL)=302.630 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=1033.661 E(ELEC)=-13931.906 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | 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 | ------------------------------------------------------------------------------- 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 4791 X-PLOR> vector do (refx=x) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14373 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 465036 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 =-10610.102 grad(E)=24.847 E(BOND)=1238.436 E(ANGL)=302.630 | | E(DIHE)=708.814 E(IMPR)=6.993 E(VDW )=1033.661 E(ELEC)=-13931.906 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10634.775 grad(E)=24.499 E(BOND)=1216.483 E(ANGL)=301.418 | | E(DIHE)=708.783 E(IMPR)=7.006 E(VDW )=1032.374 E(ELEC)=-13932.055 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10841.183 grad(E)=21.413 E(BOND)=1033.572 E(ANGL)=291.204 | | E(DIHE)=708.514 E(IMPR)=7.137 E(VDW )=1021.012 E(ELEC)=-13933.393 | | E(HARM)=0.043 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=26.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11502.740 grad(E)=9.555 E(BOND)=487.403 E(ANGL)=254.702 | | E(DIHE)=706.800 E(IMPR)=8.789 E(VDW )=952.101 E(ELEC)=-13942.492 | | E(HARM)=2.201 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=24.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11696.869 grad(E)=5.763 E(BOND)=359.360 E(ANGL)=249.067 | | E(DIHE)=705.786 E(IMPR)=7.014 E(VDW )=907.659 E(ELEC)=-13953.437 | | E(HARM)=2.665 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=22.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11749.782 grad(E)=7.113 E(BOND)=348.874 E(ANGL)=254.112 | | E(DIHE)=704.921 E(IMPR)=5.675 E(VDW )=872.868 E(ELEC)=-13962.866 | | E(HARM)=3.685 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11894.238 grad(E)=5.420 E(BOND)=315.626 E(ANGL)=200.892 | | E(DIHE)=702.902 E(IMPR)=45.623 E(VDW )=804.686 E(ELEC)=-13988.558 | | E(HARM)=5.961 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=16.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-11783.686 grad(E)=9.763 E(BOND)=386.414 E(ANGL)=189.569 | | E(DIHE)=701.189 E(IMPR)=169.738 E(VDW )=754.790 E(ELEC)=-14011.125 | | E(HARM)=9.739 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=13.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11901.060 grad(E)=5.682 E(BOND)=319.087 E(ANGL)=197.802 | | E(DIHE)=702.697 E(IMPR)=47.626 E(VDW )=798.362 E(ELEC)=-13991.217 | | E(HARM)=6.319 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=16.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-11910.522 grad(E)=6.925 E(BOND)=338.933 E(ANGL)=191.042 | | E(DIHE)=702.045 E(IMPR)=53.464 E(VDW )=778.920 E(ELEC)=-13999.740 | | E(HARM)=7.623 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=14.858 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11984.583 grad(E)=6.288 E(BOND)=311.268 E(ANGL)=183.143 | | E(DIHE)=698.278 E(IMPR)=171.410 E(VDW )=683.542 E(ELEC)=-14060.857 | | E(HARM)=15.951 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=9.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0048 ----------------------- | Etotal =5080.300 grad(E)=93.972 E(BOND)=14709.700 E(ANGL)=2580.490 | | E(DIHE)=691.704 E(IMPR)=308.064 E(VDW )=515.497 E(ELEC)=-14558.246 | | E(HARM)=339.782 E(CDIH)=480.904 E(NCS )=0.000 E(NOE )=12.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12093.740 grad(E)=6.951 E(BOND)=342.856 E(ANGL)=180.963 | | E(DIHE)=694.711 E(IMPR)=141.589 E(VDW )=623.339 E(ELEC)=-14113.414 | | E(HARM)=26.002 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12103.949 grad(E)=5.228 E(BOND)=309.343 E(ANGL)=176.515 | | E(DIHE)=695.491 E(IMPR)=146.625 E(VDW )=635.866 E(ELEC)=-14101.487 | | E(HARM)=23.276 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12219.813 grad(E)=3.786 E(BOND)=289.584 E(ANGL)=188.171 | | E(DIHE)=693.149 E(IMPR)=124.985 E(VDW )=597.243 E(ELEC)=-14155.909 | | E(HARM)=33.944 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=5.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-12244.924 grad(E)=5.215 E(BOND)=308.874 E(ANGL)=209.327 | | E(DIHE)=691.608 E(IMPR)=115.488 E(VDW )=572.810 E(ELEC)=-14196.692 | | E(HARM)=43.951 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=4.255 | | 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= 17 ------ stepsize= 0.0007 ----------------------- | Etotal =-12263.794 grad(E)=8.459 E(BOND)=384.920 E(ANGL)=255.359 | | E(DIHE)=688.224 E(IMPR)=107.734 E(VDW )=530.547 E(ELEC)=-14308.911 | | E(HARM)=70.818 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=3.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0003 ----------------------- | Etotal =-12318.783 grad(E)=4.031 E(BOND)=302.652 E(ANGL)=223.845 | | E(DIHE)=689.693 E(IMPR)=108.757 E(VDW )=548.302 E(ELEC)=-14256.862 | | E(HARM)=57.164 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-12376.146 grad(E)=2.908 E(BOND)=299.026 E(ANGL)=218.649 | | E(DIHE)=688.814 E(IMPR)=103.357 E(VDW )=535.543 E(ELEC)=-14292.589 | | E(HARM)=65.128 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12380.709 grad(E)=3.714 E(BOND)=310.162 E(ANGL)=219.240 | | E(DIHE)=688.510 E(IMPR)=101.941 E(VDW )=531.156 E(ELEC)=-14305.813 | | E(HARM)=68.385 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12451.160 grad(E)=2.961 E(BOND)=298.515 E(ANGL)=211.105 | | E(DIHE)=687.607 E(IMPR)=99.686 E(VDW )=520.700 E(ELEC)=-14354.133 | | E(HARM)=78.999 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.686 | | 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= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-12459.778 grad(E)=4.106 E(BOND)=308.970 E(ANGL)=214.163 | | E(DIHE)=687.200 E(IMPR)=99.444 E(VDW )=516.251 E(ELEC)=-14378.008 | | E(HARM)=85.019 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=5.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0007 ----------------------- | Etotal =-12520.168 grad(E)=4.509 E(BOND)=326.453 E(ANGL)=225.936 | | E(DIHE)=685.986 E(IMPR)=94.213 E(VDW )=503.074 E(ELEC)=-14472.170 | | E(HARM)=107.051 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12523.752 grad(E)=3.556 E(BOND)=313.390 E(ANGL)=219.629 | | E(DIHE)=686.198 E(IMPR)=94.802 E(VDW )=505.201 E(ELEC)=-14454.098 | | E(HARM)=102.343 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12576.192 grad(E)=3.091 E(BOND)=294.145 E(ANGL)=227.624 | | E(DIHE)=684.893 E(IMPR)=96.540 E(VDW )=501.273 E(ELEC)=-14509.661 | | E(HARM)=119.126 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12576.804 grad(E)=3.435 E(BOND)=295.811 E(ANGL)=229.792 | | E(DIHE)=684.744 E(IMPR)=96.838 E(VDW )=500.964 E(ELEC)=-14516.357 | | E(HARM)=121.347 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12635.162 grad(E)=3.439 E(BOND)=291.611 E(ANGL)=221.749 | | E(DIHE)=683.667 E(IMPR)=97.279 E(VDW )=498.814 E(ELEC)=-14580.116 | | E(HARM)=141.437 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12636.703 grad(E)=4.039 E(BOND)=297.181 E(ANGL)=222.419 | | E(DIHE)=683.469 E(IMPR)=97.535 E(VDW )=498.748 E(ELEC)=-14592.323 | | E(HARM)=145.667 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=9.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12696.634 grad(E)=3.433 E(BOND)=301.187 E(ANGL)=224.326 | | E(DIHE)=681.968 E(IMPR)=100.204 E(VDW )=496.977 E(ELEC)=-14686.026 | | E(HARM)=172.913 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=10.469 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12696.646 grad(E)=3.384 E(BOND)=300.564 E(ANGL)=224.086 | | E(DIHE)=681.988 E(IMPR)=100.152 E(VDW )=496.967 E(ELEC)=-14684.681 | | E(HARM)=172.487 E(CDIH)=1.344 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12742.603 grad(E)=2.675 E(BOND)=299.726 E(ANGL)=225.088 | | E(DIHE)=680.456 E(IMPR)=99.612 E(VDW )=496.997 E(ELEC)=-14750.273 | | E(HARM)=193.523 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=10.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12743.566 grad(E)=3.031 E(BOND)=304.160 E(ANGL)=226.656 | | E(DIHE)=680.207 E(IMPR)=99.627 E(VDW )=497.283 E(ELEC)=-14761.274 | | E(HARM)=197.298 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=10.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12778.832 grad(E)=3.291 E(BOND)=310.457 E(ANGL)=226.563 | | E(DIHE)=678.884 E(IMPR)=98.112 E(VDW )=499.994 E(ELEC)=-14821.687 | | E(HARM)=216.756 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=10.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12778.980 grad(E)=3.088 E(BOND)=308.363 E(ANGL)=226.169 | | E(DIHE)=678.962 E(IMPR)=98.172 E(VDW )=499.764 E(ELEC)=-14818.007 | | E(HARM)=215.507 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=10.900 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12818.595 grad(E)=2.632 E(BOND)=311.495 E(ANGL)=232.177 | | E(DIHE)=677.248 E(IMPR)=96.856 E(VDW )=502.646 E(ELEC)=-14888.297 | | E(HARM)=237.219 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=10.576 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12819.142 grad(E)=2.935 E(BOND)=314.912 E(ANGL)=234.131 | | E(DIHE)=677.029 E(IMPR)=96.804 E(VDW )=503.181 E(ELEC)=-14897.603 | | E(HARM)=240.277 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=10.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12850.260 grad(E)=3.102 E(BOND)=316.583 E(ANGL)=244.601 | | E(DIHE)=674.911 E(IMPR)=95.658 E(VDW )=505.243 E(ELEC)=-14964.857 | | E(HARM)=266.426 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=10.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12850.621 grad(E)=2.825 E(BOND)=314.170 E(ANGL)=242.867 | | E(DIHE)=675.109 E(IMPR)=95.697 E(VDW )=504.949 E(ELEC)=-14958.355 | | E(HARM)=263.772 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=10.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12879.298 grad(E)=2.714 E(BOND)=310.481 E(ANGL)=250.356 | | E(DIHE)=673.602 E(IMPR)=95.793 E(VDW )=505.747 E(ELEC)=-15012.813 | | E(HARM)=286.399 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=9.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12879.311 grad(E)=2.662 E(BOND)=310.119 E(ANGL)=250.079 | | E(DIHE)=673.632 E(IMPR)=95.783 E(VDW )=505.712 E(ELEC)=-15011.666 | | E(HARM)=285.902 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14373 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13165.212 grad(E)=2.607 E(BOND)=310.119 E(ANGL)=250.079 | | E(DIHE)=673.632 E(IMPR)=95.783 E(VDW )=505.712 E(ELEC)=-15011.666 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13173.675 grad(E)=1.925 E(BOND)=305.116 E(ANGL)=248.345 | | E(DIHE)=673.545 E(IMPR)=95.368 E(VDW )=505.569 E(ELEC)=-15012.504 | | E(HARM)=0.006 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=9.651 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13181.499 grad(E)=2.164 E(BOND)=303.649 E(ANGL)=245.594 | | E(DIHE)=673.355 E(IMPR)=94.457 E(VDW )=505.274 E(ELEC)=-15014.391 | | E(HARM)=0.068 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13198.876 grad(E)=1.635 E(BOND)=297.784 E(ANGL)=237.737 | | E(DIHE)=673.243 E(IMPR)=93.993 E(VDW )=504.923 E(ELEC)=-15016.927 | | E(HARM)=0.183 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13206.237 grad(E)=2.499 E(BOND)=300.313 E(ANGL)=231.331 | | E(DIHE)=673.137 E(IMPR)=93.541 E(VDW )=504.618 E(ELEC)=-15019.954 | | E(HARM)=0.477 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=8.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13235.622 grad(E)=2.156 E(BOND)=291.526 E(ANGL)=219.636 | | E(DIHE)=673.130 E(IMPR)=92.432 E(VDW )=505.702 E(ELEC)=-15029.294 | | E(HARM)=1.484 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=8.504 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13236.739 grad(E)=2.600 E(BOND)=293.003 E(ANGL)=218.717 | | E(DIHE)=673.145 E(IMPR)=92.266 E(VDW )=506.044 E(ELEC)=-15031.494 | | E(HARM)=1.833 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=8.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13261.333 grad(E)=2.928 E(BOND)=296.374 E(ANGL)=220.836 | | E(DIHE)=672.898 E(IMPR)=91.613 E(VDW )=508.558 E(ELEC)=-15065.891 | | E(HARM)=4.362 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13262.324 grad(E)=2.408 E(BOND)=292.221 E(ANGL)=219.347 | | E(DIHE)=672.929 E(IMPR)=91.667 E(VDW )=508.075 E(ELEC)=-15060.238 | | E(HARM)=3.846 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13289.491 grad(E)=2.184 E(BOND)=296.764 E(ANGL)=217.017 | | E(DIHE)=672.402 E(IMPR)=91.138 E(VDW )=512.388 E(ELEC)=-15094.793 | | E(HARM)=6.307 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=8.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-13291.157 grad(E)=2.768 E(BOND)=303.536 E(ANGL)=217.392 | | E(DIHE)=672.243 E(IMPR)=91.024 E(VDW )=513.885 E(ELEC)=-15105.757 | | E(HARM)=7.271 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=8.068 | | 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 465398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13325.753 grad(E)=2.668 E(BOND)=315.440 E(ANGL)=210.260 | | E(DIHE)=671.667 E(IMPR)=89.622 E(VDW )=521.181 E(ELEC)=-15154.743 | | E(HARM)=12.092 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=7.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13327.199 grad(E)=3.263 E(BOND)=323.862 E(ANGL)=209.669 | | E(DIHE)=671.530 E(IMPR)=89.335 E(VDW )=523.176 E(ELEC)=-15167.066 | | E(HARM)=13.568 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13372.082 grad(E)=2.530 E(BOND)=333.437 E(ANGL)=206.393 | | E(DIHE)=670.031 E(IMPR)=89.367 E(VDW )=530.807 E(ELEC)=-15233.056 | | E(HARM)=22.535 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=6.780 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13374.890 grad(E)=3.166 E(BOND)=344.308 E(ANGL)=207.970 | | E(DIHE)=669.566 E(IMPR)=89.525 E(VDW )=533.612 E(ELEC)=-15254.415 | | E(HARM)=26.055 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=6.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13411.178 grad(E)=3.144 E(BOND)=343.158 E(ANGL)=212.661 | | E(DIHE)=667.535 E(IMPR)=90.534 E(VDW )=544.375 E(ELEC)=-15319.475 | | E(HARM)=41.983 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13412.503 grad(E)=2.602 E(BOND)=338.359 E(ANGL)=210.436 | | E(DIHE)=667.844 E(IMPR)=90.276 E(VDW )=542.504 E(ELEC)=-15309.110 | | E(HARM)=39.138 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13440.541 grad(E)=2.250 E(BOND)=318.110 E(ANGL)=209.603 | | E(DIHE)=666.813 E(IMPR)=92.210 E(VDW )=549.381 E(ELEC)=-15333.349 | | E(HARM)=49.468 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=5.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13440.826 grad(E)=2.487 E(BOND)=318.032 E(ANGL)=209.963 | | E(DIHE)=666.700 E(IMPR)=92.472 E(VDW )=550.194 E(ELEC)=-15336.076 | | E(HARM)=50.722 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13467.613 grad(E)=2.385 E(BOND)=301.568 E(ANGL)=216.073 | | E(DIHE)=664.732 E(IMPR)=94.652 E(VDW )=555.683 E(ELEC)=-15369.178 | | E(HARM)=62.594 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13467.645 grad(E)=2.468 E(BOND)=301.685 E(ANGL)=216.430 | | E(DIHE)=664.663 E(IMPR)=94.746 E(VDW )=555.894 E(ELEC)=-15370.361 | | E(HARM)=63.049 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13493.556 grad(E)=2.572 E(BOND)=294.425 E(ANGL)=220.532 | | E(DIHE)=662.804 E(IMPR)=96.497 E(VDW )=562.545 E(ELEC)=-15413.066 | | E(HARM)=76.219 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=4.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13493.562 grad(E)=2.532 E(BOND)=294.223 E(ANGL)=220.409 | | E(DIHE)=662.832 E(IMPR)=96.463 E(VDW )=562.435 E(ELEC)=-15412.396 | | E(HARM)=75.999 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=4.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13524.584 grad(E)=2.501 E(BOND)=297.381 E(ANGL)=217.773 | | E(DIHE)=661.337 E(IMPR)=99.164 E(VDW )=570.906 E(ELEC)=-15467.926 | | E(HARM)=89.742 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=4.940 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13525.829 grad(E)=3.048 E(BOND)=302.721 E(ANGL)=218.284 | | E(DIHE)=660.982 E(IMPR)=99.934 E(VDW )=573.097 E(ELEC)=-15481.582 | | E(HARM)=93.383 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=5.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13565.616 grad(E)=2.364 E(BOND)=315.344 E(ANGL)=217.700 | | E(DIHE)=658.870 E(IMPR)=103.163 E(VDW )=584.135 E(ELEC)=-15565.297 | | E(HARM)=112.794 E(CDIH)=2.068 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13567.812 grad(E)=2.913 E(BOND)=325.725 E(ANGL)=219.518 | | E(DIHE)=658.261 E(IMPR)=104.305 E(VDW )=587.708 E(ELEC)=-15590.516 | | E(HARM)=119.161 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13595.537 grad(E)=3.200 E(BOND)=348.949 E(ANGL)=223.252 | | E(DIHE)=655.956 E(IMPR)=106.732 E(VDW )=600.963 E(ELEC)=-15682.897 | | E(HARM)=143.548 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13597.613 grad(E)=2.497 E(BOND)=338.121 E(ANGL)=221.283 | | E(DIHE)=656.424 E(IMPR)=106.158 E(VDW )=598.025 E(ELEC)=-15663.526 | | E(HARM)=138.153 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=6.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13621.707 grad(E)=2.283 E(BOND)=339.715 E(ANGL)=222.326 | | E(DIHE)=655.158 E(IMPR)=105.172 E(VDW )=604.362 E(ELEC)=-15707.470 | | E(HARM)=150.867 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=6.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13622.105 grad(E)=2.568 E(BOND)=342.399 E(ANGL)=222.867 | | E(DIHE)=654.977 E(IMPR)=105.069 E(VDW )=605.348 E(ELEC)=-15713.886 | | E(HARM)=152.812 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13649.922 grad(E)=2.363 E(BOND)=334.358 E(ANGL)=226.311 | | E(DIHE)=653.403 E(IMPR)=103.001 E(VDW )=610.863 E(ELEC)=-15754.378 | | E(HARM)=167.264 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13650.419 grad(E)=2.666 E(BOND)=335.750 E(ANGL)=227.556 | | E(DIHE)=653.168 E(IMPR)=102.774 E(VDW )=611.818 E(ELEC)=-15760.603 | | E(HARM)=169.614 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=7.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13670.498 grad(E)=2.911 E(BOND)=324.981 E(ANGL)=236.988 | | E(DIHE)=651.590 E(IMPR)=100.187 E(VDW )=618.540 E(ELEC)=-15799.862 | | E(HARM)=186.224 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=8.158 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13672.411 grad(E)=2.267 E(BOND)=322.662 E(ANGL)=233.764 | | E(DIHE)=651.938 E(IMPR)=100.607 E(VDW )=616.824 E(ELEC)=-15790.905 | | E(HARM)=182.250 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13690.364 grad(E)=1.947 E(BOND)=314.341 E(ANGL)=240.896 | | E(DIHE)=651.352 E(IMPR)=99.343 E(VDW )=618.563 E(ELEC)=-15814.280 | | E(HARM)=189.227 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13691.233 grad(E)=2.290 E(BOND)=315.058 E(ANGL)=243.555 | | E(DIHE)=651.200 E(IMPR)=99.080 E(VDW )=619.145 E(ELEC)=-15820.700 | | E(HARM)=191.248 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13708.248 grad(E)=2.379 E(BOND)=314.153 E(ANGL)=255.573 | | E(DIHE)=650.197 E(IMPR)=98.420 E(VDW )=617.442 E(ELEC)=-15852.244 | | E(HARM)=198.686 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=8.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13708.364 grad(E)=2.229 E(BOND)=313.183 E(ANGL)=254.412 | | E(DIHE)=650.271 E(IMPR)=98.450 E(VDW )=617.536 E(ELEC)=-15849.827 | | E(HARM)=198.080 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=8.103 | | 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 466013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13726.511 grad(E)=2.109 E(BOND)=317.076 E(ANGL)=258.842 | | E(DIHE)=649.633 E(IMPR)=97.309 E(VDW )=615.423 E(ELEC)=-15876.960 | | E(HARM)=203.160 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.16295 -20.34480 3.90075 velocity [A/ps] : 0.00769 -0.01047 -0.01220 ang. mom. [amu A/ps] : 57705.69724 4725.05436 195349.90224 kin. ener. [Kcal/mol] : 0.09098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.16295 -20.34480 3.90075 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)=-12542.358 E(kin)=1387.313 temperature=97.144 | | Etotal =-13929.671 grad(E)=2.167 E(BOND)=317.076 E(ANGL)=258.842 | | E(DIHE)=649.633 E(IMPR)=97.309 E(VDW )=615.423 E(ELEC)=-15876.960 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11223.731 E(kin)=1265.985 temperature=88.649 | | Etotal =-12489.716 grad(E)=16.089 E(BOND)=766.767 E(ANGL)=558.470 | | E(DIHE)=650.649 E(IMPR)=122.585 E(VDW )=604.605 E(ELEC)=-15690.507 | | E(HARM)=481.654 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=11.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11712.081 E(kin)=1215.534 temperature=85.116 | | Etotal =-12927.615 grad(E)=13.338 E(BOND)=594.860 E(ANGL)=460.753 | | E(DIHE)=653.259 E(IMPR)=107.468 E(VDW )=643.700 E(ELEC)=-15761.245 | | E(HARM)=362.279 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=8.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=414.329 E(kin)=143.002 temperature=10.013 | | Etotal =332.544 grad(E)=2.248 E(BOND)=77.741 E(ANGL)=65.133 | | E(DIHE)=1.519 E(IMPR)=6.895 E(VDW )=23.807 E(ELEC)=76.489 | | E(HARM)=165.677 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=2.100 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11375.258 E(kin)=1446.229 temperature=101.270 | | Etotal =-12821.487 grad(E)=15.353 E(BOND)=600.572 E(ANGL)=538.726 | | E(DIHE)=647.996 E(IMPR)=122.604 E(VDW )=726.705 E(ELEC)=-15919.271 | | E(HARM)=444.195 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=13.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11262.442 E(kin)=1459.488 temperature=102.198 | | Etotal =-12721.930 grad(E)=14.588 E(BOND)=634.353 E(ANGL)=523.195 | | E(DIHE)=649.579 E(IMPR)=119.231 E(VDW )=641.327 E(ELEC)=-15789.503 | | E(HARM)=485.798 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=10.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.631 E(kin)=97.679 temperature=6.840 | | Etotal =113.987 grad(E)=1.480 E(BOND)=68.749 E(ANGL)=49.373 | | E(DIHE)=0.681 E(IMPR)=2.163 E(VDW )=42.719 E(ELEC)=84.305 | | E(HARM)=23.976 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11487.262 E(kin)=1337.511 temperature=93.657 | | Etotal =-12824.773 grad(E)=13.963 E(BOND)=614.606 E(ANGL)=491.974 | | E(DIHE)=651.419 E(IMPR)=113.349 E(VDW )=642.514 E(ELEC)=-15775.374 | | E(HARM)=424.039 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=371.236 E(kin)=172.840 temperature=12.103 | | Etotal =269.009 grad(E)=2.003 E(BOND)=75.993 E(ANGL)=65.687 | | E(DIHE)=2.184 E(IMPR)=7.791 E(VDW )=34.601 E(ELEC)=81.723 | | E(HARM)=133.514 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11390.923 E(kin)=1498.115 temperature=104.903 | | Etotal =-12889.039 grad(E)=13.434 E(BOND)=591.187 E(ANGL)=475.156 | | E(DIHE)=653.115 E(IMPR)=119.590 E(VDW )=594.949 E(ELEC)=-15770.097 | | E(HARM)=434.578 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11387.631 E(kin)=1432.125 temperature=100.282 | | Etotal =-12819.756 grad(E)=14.199 E(BOND)=617.170 E(ANGL)=510.294 | | E(DIHE)=648.333 E(IMPR)=114.856 E(VDW )=649.295 E(ELEC)=-15798.993 | | E(HARM)=424.945 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=11.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.711 E(kin)=76.932 temperature=5.387 | | Etotal =73.705 grad(E)=1.149 E(BOND)=57.852 E(ANGL)=33.810 | | E(DIHE)=2.151 E(IMPR)=2.564 E(VDW )=49.193 E(ELEC)=56.630 | | E(HARM)=9.934 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11454.051 E(kin)=1369.049 temperature=95.865 | | Etotal =-12823.100 grad(E)=14.042 E(BOND)=615.461 E(ANGL)=498.080 | | E(DIHE)=650.390 E(IMPR)=113.852 E(VDW )=644.774 E(ELEC)=-15783.247 | | E(HARM)=424.341 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=10.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.805 E(kin)=154.525 temperature=10.820 | | Etotal =223.742 grad(E)=1.769 E(BOND)=70.477 E(ANGL)=57.724 | | E(DIHE)=2.615 E(IMPR)=6.570 E(VDW )=40.187 E(ELEC)=75.136 | | E(HARM)=109.166 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11444.828 E(kin)=1361.478 temperature=95.335 | | Etotal =-12806.306 grad(E)=14.562 E(BOND)=651.632 E(ANGL)=497.164 | | E(DIHE)=655.745 E(IMPR)=110.902 E(VDW )=664.734 E(ELEC)=-15824.078 | | E(HARM)=428.582 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=7.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11429.147 E(kin)=1435.126 temperature=100.492 | | Etotal =-12864.274 grad(E)=14.109 E(BOND)=605.621 E(ANGL)=491.845 | | E(DIHE)=655.374 E(IMPR)=115.779 E(VDW )=623.345 E(ELEC)=-15799.158 | | E(HARM)=430.991 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.572 E(kin)=56.025 temperature=3.923 | | Etotal =51.806 grad(E)=0.658 E(BOND)=49.129 E(ANGL)=21.318 | | E(DIHE)=1.183 E(IMPR)=3.539 E(VDW )=18.152 E(ELEC)=22.880 | | E(HARM)=2.470 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=1.020 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11447.825 E(kin)=1385.568 temperature=97.022 | | Etotal =-12833.394 grad(E)=14.059 E(BOND)=613.001 E(ANGL)=496.522 | | E(DIHE)=651.636 E(IMPR)=114.334 E(VDW )=639.417 E(ELEC)=-15787.225 | | E(HARM)=426.003 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=9.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.994 E(kin)=139.685 temperature=9.781 | | Etotal =196.301 grad(E)=1.567 E(BOND)=65.931 E(ANGL)=51.186 | | E(DIHE)=3.184 E(IMPR)=6.017 E(VDW )=37.145 E(ELEC)=66.426 | | E(HARM)=94.592 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=2.139 | | 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] : -15.16161 -20.34446 3.90030 velocity [A/ps] : 0.00350 0.00180 -0.00448 ang. mom. [amu A/ps] : -59697.75858 95706.01858 22947.94416 kin. ener. [Kcal/mol] : 0.01017 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.16161 -20.34446 3.90030 velocity [A/ps] : 0.03416 0.00688 0.01731 ang. mom. [amu A/ps] : -40271.33364 70396.98522 5551.44106 kin. ener. [Kcal/mol] : 0.43332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.16161 -20.34446 3.90030 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)=-10373.086 E(kin)=2861.803 temperature=200.393 | | Etotal =-13234.888 grad(E)=14.296 E(BOND)=651.632 E(ANGL)=497.164 | | E(DIHE)=655.745 E(IMPR)=110.902 E(VDW )=664.734 E(ELEC)=-15824.078 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=7.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8496.168 E(kin)=2729.608 temperature=191.136 | | Etotal =-11225.776 grad(E)=23.788 E(BOND)=1227.448 E(ANGL)=879.887 | | E(DIHE)=651.567 E(IMPR)=130.609 E(VDW )=630.787 E(ELEC)=-15600.076 | | E(HARM)=834.837 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=14.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9215.099 E(kin)=2551.824 temperature=178.687 | | Etotal =-11766.923 grad(E)=21.585 E(BOND)=1035.027 E(ANGL)=779.676 | | E(DIHE)=654.041 E(IMPR)=122.674 E(VDW )=692.458 E(ELEC)=-15735.500 | | E(HARM)=668.590 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=11.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=605.677 E(kin)=186.634 temperature=13.069 | | Etotal =496.773 grad(E)=1.970 E(BOND)=104.097 E(ANGL)=91.366 | | E(DIHE)=1.831 E(IMPR)=5.849 E(VDW )=35.433 E(ELEC)=90.542 | | E(HARM)=290.682 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8566.315 E(kin)=2880.494 temperature=201.702 | | Etotal =-11446.809 grad(E)=23.784 E(BOND)=1098.320 E(ANGL)=889.465 | | E(DIHE)=653.184 E(IMPR)=124.051 E(VDW )=780.798 E(ELEC)=-15771.032 | | E(HARM)=758.565 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=15.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8501.733 E(kin)=2872.558 temperature=201.146 | | Etotal =-11374.290 grad(E)=23.098 E(BOND)=1134.021 E(ANGL)=868.037 | | E(DIHE)=654.070 E(IMPR)=127.540 E(VDW )=684.480 E(ELEC)=-15663.490 | | E(HARM)=802.172 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=13.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.061 E(kin)=92.542 temperature=6.480 | | Etotal =96.777 grad(E)=0.974 E(BOND)=67.373 E(ANGL)=54.978 | | E(DIHE)=2.972 E(IMPR)=3.761 E(VDW )=50.509 E(ELEC)=74.223 | | E(HARM)=20.933 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=1.889 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8858.416 E(kin)=2712.191 temperature=189.917 | | Etotal =-11570.607 grad(E)=22.342 E(BOND)=1084.524 E(ANGL)=823.857 | | E(DIHE)=654.055 E(IMPR)=125.107 E(VDW )=688.469 E(ELEC)=-15699.495 | | E(HARM)=735.381 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=12.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=557.684 E(kin)=217.751 temperature=15.248 | | Etotal =408.185 grad(E)=1.729 E(BOND)=100.685 E(ANGL)=87.390 | | E(DIHE)=2.468 E(IMPR)=5.486 E(VDW )=43.809 E(ELEC)=90.276 | | E(HARM)=216.629 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=1.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8560.039 E(kin)=2863.385 temperature=200.504 | | Etotal =-11423.424 grad(E)=22.753 E(BOND)=1101.246 E(ANGL)=816.007 | | E(DIHE)=661.513 E(IMPR)=128.685 E(VDW )=644.322 E(ELEC)=-15584.860 | | E(HARM)=791.830 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=13.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8592.664 E(kin)=2853.863 temperature=199.837 | | Etotal =-11446.527 grad(E)=22.869 E(BOND)=1115.728 E(ANGL)=832.510 | | E(DIHE)=654.233 E(IMPR)=120.328 E(VDW )=708.830 E(ELEC)=-15653.185 | | E(HARM)=757.478 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=12.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.956 E(kin)=78.876 temperature=5.523 | | Etotal =78.368 grad(E)=0.849 E(BOND)=59.806 E(ANGL)=39.659 | | E(DIHE)=3.082 E(IMPR)=4.677 E(VDW )=48.111 E(ELEC)=49.743 | | E(HARM)=17.366 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=1.235 | | 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)=-8769.832 E(kin)=2759.415 temperature=193.223 | | Etotal =-11529.247 grad(E)=22.517 E(BOND)=1094.925 E(ANGL)=826.741 | | E(DIHE)=654.115 E(IMPR)=123.514 E(VDW )=695.256 E(ELEC)=-15684.058 | | E(HARM)=742.747 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=12.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=472.345 E(kin)=195.306 temperature=13.676 | | Etotal =341.387 grad(E)=1.515 E(BOND)=90.371 E(ANGL)=75.049 | | E(DIHE)=2.690 E(IMPR)=5.695 E(VDW )=46.295 E(ELEC)=82.064 | | E(HARM)=177.467 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=1.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8642.062 E(kin)=2939.526 temperature=205.836 | | Etotal =-11581.588 grad(E)=22.042 E(BOND)=1054.195 E(ANGL)=795.210 | | E(DIHE)=656.627 E(IMPR)=127.481 E(VDW )=704.422 E(ELEC)=-15680.355 | | E(HARM)=742.475 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=14.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8599.579 E(kin)=2872.002 temperature=201.107 | | Etotal =-11471.581 grad(E)=22.823 E(BOND)=1109.824 E(ANGL)=833.029 | | E(DIHE)=660.176 E(IMPR)=127.704 E(VDW )=679.926 E(ELEC)=-15664.720 | | E(HARM)=765.002 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=13.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.952 E(kin)=54.692 temperature=3.830 | | Etotal =58.050 grad(E)=0.576 E(BOND)=47.725 E(ANGL)=29.494 | | E(DIHE)=2.800 E(IMPR)=2.516 E(VDW )=30.146 E(ELEC)=52.944 | | E(HARM)=16.901 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=1.796 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8727.269 E(kin)=2787.561 temperature=195.194 | | Etotal =-11514.830 grad(E)=22.594 E(BOND)=1098.650 E(ANGL)=828.313 | | E(DIHE)=655.630 E(IMPR)=124.562 E(VDW )=691.423 E(ELEC)=-15679.224 | | E(HARM)=748.310 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=12.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=415.825 E(kin)=178.137 temperature=12.474 | | Etotal =298.119 grad(E)=1.349 E(BOND)=82.075 E(ANGL)=66.702 | | E(DIHE)=3.778 E(IMPR)=5.404 E(VDW )=43.343 E(ELEC)=76.301 | | E(HARM)=154.224 E(CDIH)=1.445 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.16159 -20.34481 3.90082 velocity [A/ps] : -0.01853 0.00892 -0.02671 ang. mom. [amu A/ps] :-222526.54094 70056.41982 45032.93100 kin. ener. [Kcal/mol] : 0.32525 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.16159 -20.34481 3.90082 velocity [A/ps] : -0.00919 0.00635 -0.02618 ang. mom. [amu A/ps] : -36223.83959 -47312.76880 126692.30441 kin. ener. [Kcal/mol] : 0.23198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.16159 -20.34481 3.90082 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)=-7981.800 E(kin)=4342.263 temperature=304.060 | | Etotal =-12324.063 grad(E)=21.584 E(BOND)=1054.195 E(ANGL)=795.210 | | E(DIHE)=656.627 E(IMPR)=127.481 E(VDW )=704.422 E(ELEC)=-15680.355 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=14.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5624.342 E(kin)=4123.209 temperature=288.721 | | Etotal =-9747.551 grad(E)=29.691 E(BOND)=1746.994 E(ANGL)=1192.875 | | E(DIHE)=663.752 E(IMPR)=159.603 E(VDW )=593.600 E(ELEC)=-15352.518 | | E(HARM)=1222.876 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=17.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6593.168 E(kin)=3897.852 temperature=272.941 | | Etotal =-10491.020 grad(E)=27.624 E(BOND)=1501.349 E(ANGL)=1091.252 | | E(DIHE)=662.678 E(IMPR)=140.980 E(VDW )=712.968 E(ELEC)=-15580.179 | | E(HARM)=956.540 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=16.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=779.135 E(kin)=210.059 temperature=14.709 | | Etotal =674.108 grad(E)=1.773 E(BOND)=127.743 E(ANGL)=101.607 | | E(DIHE)=2.495 E(IMPR)=9.832 E(VDW )=69.879 E(ELEC)=149.050 | | E(HARM)=412.170 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5673.781 E(kin)=4315.876 temperature=302.212 | | Etotal =-9989.657 grad(E)=30.196 E(BOND)=1641.066 E(ANGL)=1306.287 | | E(DIHE)=658.690 E(IMPR)=146.702 E(VDW )=793.326 E(ELEC)=-15632.259 | | E(HARM)=1073.766 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=16.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5610.054 E(kin)=4299.487 temperature=301.065 | | Etotal =-9909.542 grad(E)=29.386 E(BOND)=1653.435 E(ANGL)=1196.690 | | E(DIHE)=660.629 E(IMPR)=151.542 E(VDW )=680.037 E(ELEC)=-15401.765 | | E(HARM)=1128.061 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=14.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.394 E(kin)=103.575 temperature=7.253 | | Etotal =107.895 grad(E)=0.950 E(BOND)=79.080 E(ANGL)=58.568 | | E(DIHE)=2.065 E(IMPR)=5.919 E(VDW )=76.439 E(ELEC)=105.062 | | E(HARM)=28.017 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6101.611 E(kin)=4098.670 temperature=287.003 | | Etotal =-10200.281 grad(E)=28.505 E(BOND)=1577.392 E(ANGL)=1143.971 | | E(DIHE)=661.654 E(IMPR)=146.261 E(VDW )=696.503 E(ELEC)=-15490.972 | | E(HARM)=1042.301 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=15.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=738.531 E(kin)=260.296 temperature=18.227 | | Etotal =563.525 grad(E)=1.673 E(BOND)=130.646 E(ANGL)=98.267 | | E(DIHE)=2.508 E(IMPR)=9.682 E(VDW )=75.060 E(ELEC)=156.796 | | E(HARM)=304.450 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=2.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5703.184 E(kin)=4244.621 temperature=297.223 | | Etotal =-9947.805 grad(E)=29.419 E(BOND)=1641.794 E(ANGL)=1194.928 | | E(DIHE)=663.089 E(IMPR)=148.944 E(VDW )=672.037 E(ELEC)=-15385.367 | | E(HARM)=1093.440 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=18.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5732.943 E(kin)=4285.811 temperature=300.107 | | Etotal =-10018.754 grad(E)=29.163 E(BOND)=1628.999 E(ANGL)=1183.986 | | E(DIHE)=661.879 E(IMPR)=136.070 E(VDW )=719.622 E(ELEC)=-15443.037 | | E(HARM)=1070.827 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=15.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.581 E(kin)=83.647 temperature=5.857 | | Etotal =82.878 grad(E)=0.762 E(BOND)=65.237 E(ANGL)=49.740 | | E(DIHE)=1.695 E(IMPR)=7.353 E(VDW )=30.667 E(ELEC)=61.781 | | E(HARM)=15.822 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=2.429 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5978.722 E(kin)=4161.050 temperature=291.371 | | Etotal =-10139.772 grad(E)=28.724 E(BOND)=1594.594 E(ANGL)=1157.310 | | E(DIHE)=661.729 E(IMPR)=142.864 E(VDW )=704.209 E(ELEC)=-15474.994 | | E(HARM)=1051.810 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=15.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=627.654 E(kin)=235.126 temperature=16.464 | | Etotal =470.446 grad(E)=1.468 E(BOND)=115.713 E(ANGL)=87.282 | | E(DIHE)=2.272 E(IMPR)=10.178 E(VDW )=64.717 E(ELEC)=134.807 | | E(HARM)=249.113 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5716.795 E(kin)=4448.946 temperature=311.530 | | Etotal =-10165.740 grad(E)=28.155 E(BOND)=1544.685 E(ANGL)=1101.045 | | E(DIHE)=666.142 E(IMPR)=144.207 E(VDW )=719.446 E(ELEC)=-15389.621 | | E(HARM)=1029.305 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=12.087 | | 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)=-5699.467 E(kin)=4290.902 temperature=300.463 | | Etotal =-9990.368 grad(E)=29.148 E(BOND)=1622.067 E(ANGL)=1168.310 | | E(DIHE)=665.386 E(IMPR)=147.919 E(VDW )=667.529 E(ELEC)=-15371.842 | | E(HARM)=1087.448 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=15.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.865 E(kin)=68.288 temperature=4.782 | | Etotal =67.968 grad(E)=0.570 E(BOND)=59.478 E(ANGL)=40.902 | | E(DIHE)=1.174 E(IMPR)=4.115 E(VDW )=24.723 E(ELEC)=30.519 | | E(HARM)=30.442 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=1.796 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5908.908 E(kin)=4193.513 temperature=293.644 | | Etotal =-10102.421 grad(E)=28.830 E(BOND)=1601.463 E(ANGL)=1160.060 | | E(DIHE)=662.643 E(IMPR)=144.128 E(VDW )=695.039 E(ELEC)=-15449.206 | | E(HARM)=1060.719 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=15.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=556.884 E(kin)=213.987 temperature=14.984 | | Etotal =413.920 grad(E)=1.316 E(BOND)=105.205 E(ANGL)=78.451 | | E(DIHE)=2.593 E(IMPR)=9.312 E(VDW )=59.551 E(ELEC)=125.927 | | E(HARM)=216.824 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=2.501 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15929 -20.34768 3.90045 velocity [A/ps] : 0.01467 -0.01587 -0.03731 ang. mom. [amu A/ps] : 47533.76823 10781.32536 64114.30982 kin. ener. [Kcal/mol] : 0.53229 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15929 -20.34768 3.90045 velocity [A/ps] : 0.04553 -0.01017 0.04437 ang. mom. [amu A/ps] : 66845.13814-202042.99676-228950.51942 kin. ener. [Kcal/mol] : 1.18665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15929 -20.34768 3.90045 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)=-5481.389 E(kin)=5713.656 temperature=400.089 | | Etotal =-11195.045 grad(E)=27.674 E(BOND)=1544.685 E(ANGL)=1101.045 | | E(DIHE)=666.142 E(IMPR)=144.207 E(VDW )=719.446 E(ELEC)=-15389.621 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=12.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2680.071 E(kin)=5524.811 temperature=386.866 | | Etotal =-8204.882 grad(E)=34.487 E(BOND)=2229.672 E(ANGL)=1507.430 | | E(DIHE)=670.063 E(IMPR)=156.481 E(VDW )=577.700 E(ELEC)=-15011.747 | | E(HARM)=1629.191 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=22.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.280 E(kin)=5250.691 temperature=367.671 | | Etotal =-9148.972 grad(E)=32.444 E(BOND)=1951.177 E(ANGL)=1396.972 | | E(DIHE)=668.455 E(IMPR)=150.108 E(VDW )=661.099 E(ELEC)=-15218.395 | | E(HARM)=1210.713 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=22.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=925.263 E(kin)=207.638 temperature=14.539 | | Etotal =830.179 grad(E)=1.618 E(BOND)=142.598 E(ANGL)=110.484 | | E(DIHE)=3.742 E(IMPR)=9.295 E(VDW )=68.363 E(ELEC)=147.805 | | E(HARM)=536.011 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=3.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2743.755 E(kin)=5732.480 temperature=401.408 | | Etotal =-8476.235 grad(E)=34.949 E(BOND)=2155.599 E(ANGL)=1636.865 | | E(DIHE)=669.142 E(IMPR)=164.741 E(VDW )=756.754 E(ELEC)=-15259.930 | | E(HARM)=1370.443 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=21.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2672.097 E(kin)=5730.565 temperature=401.273 | | Etotal =-8402.662 grad(E)=34.311 E(BOND)=2137.695 E(ANGL)=1542.294 | | E(DIHE)=667.222 E(IMPR)=159.475 E(VDW )=677.804 E(ELEC)=-15064.196 | | E(HARM)=1451.149 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=17.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.026 E(kin)=74.265 temperature=5.200 | | Etotal =84.084 grad(E)=0.572 E(BOND)=68.248 E(ANGL)=53.578 | | E(DIHE)=2.243 E(IMPR)=3.845 E(VDW )=50.710 E(ELEC)=72.946 | | E(HARM)=63.862 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3285.189 E(kin)=5490.628 temperature=384.472 | | Etotal =-8775.817 grad(E)=33.378 E(BOND)=2044.436 E(ANGL)=1469.633 | | E(DIHE)=667.839 E(IMPR)=154.791 E(VDW )=669.452 E(ELEC)=-15141.296 | | E(HARM)=1330.931 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=20.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=896.894 E(kin)=286.154 temperature=20.037 | | Etotal =698.125 grad(E)=1.531 E(BOND)=145.579 E(ANGL)=113.218 | | E(DIHE)=3.146 E(IMPR)=8.516 E(VDW )=60.764 E(ELEC)=139.743 | | E(HARM)=400.182 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=4.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2798.188 E(kin)=5619.427 temperature=393.491 | | Etotal =-8417.615 grad(E)=34.505 E(BOND)=2131.832 E(ANGL)=1544.227 | | E(DIHE)=666.785 E(IMPR)=163.414 E(VDW )=650.424 E(ELEC)=-15031.094 | | E(HARM)=1435.988 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=12.822 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2824.522 E(kin)=5716.350 temperature=400.278 | | Etotal =-8540.872 grad(E)=34.159 E(BOND)=2110.048 E(ANGL)=1517.915 | | E(DIHE)=667.321 E(IMPR)=155.945 E(VDW )=692.149 E(ELEC)=-15071.433 | | E(HARM)=1359.309 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=19.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.354 E(kin)=79.935 temperature=5.597 | | Etotal =80.067 grad(E)=0.622 E(BOND)=64.415 E(ANGL)=51.463 | | E(DIHE)=2.026 E(IMPR)=6.426 E(VDW )=37.159 E(ELEC)=53.550 | | E(HARM)=28.823 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3131.633 E(kin)=5565.869 temperature=389.741 | | Etotal =-8697.502 grad(E)=33.638 E(BOND)=2066.306 E(ANGL)=1485.727 | | E(DIHE)=667.666 E(IMPR)=155.176 E(VDW )=677.017 E(ELEC)=-15118.008 | | E(HARM)=1340.390 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=19.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=764.019 E(kin)=260.848 temperature=18.265 | | Etotal =582.513 grad(E)=1.352 E(BOND)=128.330 E(ANGL)=99.732 | | E(DIHE)=2.833 E(IMPR)=7.900 E(VDW )=55.102 E(ELEC)=122.716 | | E(HARM)=327.444 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2839.998 E(kin)=5830.443 temperature=408.267 | | Etotal =-8670.441 grad(E)=33.672 E(BOND)=2064.746 E(ANGL)=1455.099 | | E(DIHE)=672.757 E(IMPR)=153.163 E(VDW )=738.111 E(ELEC)=-15093.080 | | E(HARM)=1308.648 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=20.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.255 E(kin)=5724.800 temperature=400.870 | | Etotal =-8530.054 grad(E)=34.190 E(BOND)=2112.744 E(ANGL)=1517.332 | | E(DIHE)=668.848 E(IMPR)=159.525 E(VDW )=665.483 E(ELEC)=-15073.902 | | E(HARM)=1393.682 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=17.712 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.153 E(kin)=65.353 temperature=4.576 | | Etotal =68.870 grad(E)=0.545 E(BOND)=59.474 E(ANGL)=41.553 | | E(DIHE)=3.166 E(IMPR)=3.806 E(VDW )=37.562 E(ELEC)=47.155 | | E(HARM)=40.398 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3050.038 E(kin)=5605.602 temperature=392.523 | | Etotal =-8655.640 grad(E)=33.776 E(BOND)=2077.916 E(ANGL)=1493.628 | | E(DIHE)=667.962 E(IMPR)=156.263 E(VDW )=674.134 E(ELEC)=-15106.982 | | E(HARM)=1353.713 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=19.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=676.667 E(kin)=238.401 temperature=16.694 | | Etotal =510.817 grad(E)=1.226 E(BOND)=116.790 E(ANGL)=89.882 | | E(DIHE)=2.964 E(IMPR)=7.347 E(VDW )=51.525 E(ELEC)=110.522 | | E(HARM)=285.228 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=3.861 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15871 -20.33973 3.89587 velocity [A/ps] : 0.01477 0.02393 -0.02483 ang. mom. [amu A/ps] : 59270.69713-174464.42420 147076.20420 kin. ener. [Kcal/mol] : 0.40285 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15871 -20.33973 3.89587 velocity [A/ps] : -0.03493 0.01086 0.01028 ang. mom. [amu A/ps] : -17406.59009-130555.43134 -2870.78149 kin. ener. [Kcal/mol] : 0.41326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15871 -20.33973 3.89587 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)=-2812.634 E(kin)=7166.455 temperature=501.819 | | Etotal =-9979.089 grad(E)=33.154 E(BOND)=2064.746 E(ANGL)=1455.099 | | E(DIHE)=672.757 E(IMPR)=153.163 E(VDW )=738.111 E(ELEC)=-15093.080 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=20.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=342.076 E(kin)=7002.517 temperature=490.340 | | Etotal =-6660.441 grad(E)=39.487 E(BOND)=2635.032 E(ANGL)=1975.814 | | E(DIHE)=671.036 E(IMPR)=186.822 E(VDW )=568.198 E(ELEC)=-14708.813 | | E(HARM)=1978.482 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=22.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1073.086 E(kin)=6622.145 temperature=463.705 | | Etotal =-7695.231 grad(E)=37.152 E(BOND)=2439.759 E(ANGL)=1768.585 | | E(DIHE)=669.941 E(IMPR)=160.802 E(VDW )=730.420 E(ELEC)=-14943.390 | | E(HARM)=1444.583 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1064.708 E(kin)=246.132 temperature=17.235 | | Etotal =977.937 grad(E)=1.605 E(BOND)=174.880 E(ANGL)=139.870 | | E(DIHE)=3.088 E(IMPR)=12.134 E(VDW )=102.096 E(ELEC)=133.029 | | E(HARM)=661.454 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=192.706 E(kin)=7083.420 temperature=496.005 | | Etotal =-6890.715 grad(E)=39.776 E(BOND)=2723.793 E(ANGL)=2017.784 | | E(DIHE)=665.731 E(IMPR)=186.809 E(VDW )=749.427 E(ELEC)=-14926.622 | | E(HARM)=1659.034 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=17.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=253.587 E(kin)=7168.006 temperature=501.928 | | Etotal =-6914.419 grad(E)=38.947 E(BOND)=2642.861 E(ANGL)=1917.640 | | E(DIHE)=662.719 E(IMPR)=178.499 E(VDW )=620.404 E(ELEC)=-14671.600 | | E(HARM)=1701.420 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=21.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.284 E(kin)=101.599 temperature=7.114 | | Etotal =113.153 grad(E)=0.785 E(BOND)=75.539 E(ANGL)=70.139 | | E(DIHE)=2.487 E(IMPR)=6.257 E(VDW )=72.339 E(ELEC)=92.920 | | E(HARM)=103.778 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-409.750 E(kin)=6895.075 temperature=482.816 | | Etotal =-7304.825 grad(E)=38.050 E(BOND)=2541.310 E(ANGL)=1843.112 | | E(DIHE)=666.330 E(IMPR)=169.651 E(VDW )=675.412 E(ELEC)=-14807.495 | | E(HARM)=1573.002 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=22.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1004.464 E(kin)=331.576 temperature=23.218 | | Etotal =798.122 grad(E)=1.550 E(BOND)=168.693 E(ANGL)=133.401 | | E(DIHE)=4.572 E(IMPR)=13.095 E(VDW )=104.183 E(ELEC)=177.856 | | E(HARM)=490.547 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=84.093 E(kin)=7138.853 temperature=499.886 | | Etotal =-7054.760 grad(E)=38.329 E(BOND)=2628.943 E(ANGL)=1858.028 | | E(DIHE)=668.601 E(IMPR)=154.704 E(VDW )=728.231 E(ELEC)=-14781.432 | | E(HARM)=1649.586 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=24.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=122.905 E(kin)=7157.910 temperature=501.221 | | Etotal =-7035.004 grad(E)=38.695 E(BOND)=2616.878 E(ANGL)=1893.900 | | E(DIHE)=664.557 E(IMPR)=167.818 E(VDW )=735.614 E(ELEC)=-14808.312 | | E(HARM)=1659.315 E(CDIH)=13.765 E(NCS )=0.000 E(NOE )=21.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.250 E(kin)=70.983 temperature=4.970 | | Etotal =68.761 grad(E)=0.534 E(BOND)=51.294 E(ANGL)=58.964 | | E(DIHE)=3.929 E(IMPR)=10.514 E(VDW )=28.361 E(ELEC)=56.448 | | E(HARM)=16.324 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=3.674 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-232.198 E(kin)=6982.687 temperature=488.951 | | Etotal =-7214.885 grad(E)=38.265 E(BOND)=2566.500 E(ANGL)=1860.042 | | E(DIHE)=665.739 E(IMPR)=169.040 E(VDW )=695.480 E(ELEC)=-14807.767 | | E(HARM)=1601.773 E(CDIH)=12.475 E(NCS )=0.000 E(NOE )=21.835 | | 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 150 steps ----------------------- | E(kin)+E(total)=857.842 E(kin)=300.543 temperature=21.045 | | Etotal =665.147 grad(E)=1.337 E(BOND)=145.319 E(ANGL)=116.602 | | E(DIHE)=4.447 E(IMPR)=12.325 E(VDW )=91.157 E(ELEC)=148.831 | | E(HARM)=402.702 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=4.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=88.987 E(kin)=7334.001 temperature=513.551 | | Etotal =-7245.014 grad(E)=37.686 E(BOND)=2461.382 E(ANGL)=1807.966 | | E(DIHE)=672.490 E(IMPR)=179.104 E(VDW )=726.987 E(ELEC)=-14786.467 | | E(HARM)=1655.394 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=24.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=80.327 E(kin)=7144.467 temperature=500.280 | | Etotal =-7064.140 grad(E)=38.587 E(BOND)=2599.529 E(ANGL)=1888.014 | | E(DIHE)=672.428 E(IMPR)=164.072 E(VDW )=654.585 E(ELEC)=-14773.798 | | E(HARM)=1692.159 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=27.363 | | 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)=16.035 E(kin)=74.562 temperature=5.221 | | Etotal =75.023 grad(E)=0.561 E(BOND)=77.139 E(ANGL)=54.483 | | E(DIHE)=3.358 E(IMPR)=5.920 E(VDW )=51.599 E(ELEC)=58.016 | | E(HARM)=25.142 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-154.067 E(kin)=7023.132 temperature=491.783 | | Etotal =-7177.198 grad(E)=38.345 E(BOND)=2574.757 E(ANGL)=1867.035 | | E(DIHE)=667.411 E(IMPR)=167.798 E(VDW )=685.256 E(ELEC)=-14799.275 | | E(HARM)=1624.369 E(CDIH)=12.234 E(NCS )=0.000 E(NOE )=23.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=755.181 E(kin)=272.106 temperature=19.054 | | Etotal =580.933 grad(E)=1.200 E(BOND)=132.402 E(ANGL)=105.289 | | E(DIHE)=5.103 E(IMPR)=11.284 E(VDW )=84.920 E(ELEC)=132.932 | | E(HARM)=351.164 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.00089 -0.00495 -0.03935 ang. mom. [amu A/ps] : 62557.61814-265424.31920 -14062.85218 kin. ener. [Kcal/mol] : 0.45047 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.06791 0.00354 -0.02215 ang. mom. [amu A/ps] : 33537.68925-293642.48316 56589.48320 kin. ener. [Kcal/mol] : 1.46442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 468089 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)=-504.410 E(kin)=7051.019 temperature=493.736 | | Etotal =-7555.429 grad(E)=37.182 E(BOND)=2461.382 E(ANGL)=1807.966 | | E(DIHE)=2017.469 E(IMPR)=179.104 E(VDW )=726.987 E(ELEC)=-14786.467 | | E(HARM)=0.000 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=24.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-281.304 E(kin)=7263.267 temperature=508.598 | | Etotal =-7544.571 grad(E)=37.043 E(BOND)=2419.175 E(ANGL)=2002.552 | | E(DIHE)=1704.570 E(IMPR)=207.650 E(VDW )=488.421 E(ELEC)=-14417.778 | | E(HARM)=0.000 E(CDIH)=21.306 E(NCS )=0.000 E(NOE )=29.533 | | 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)=-253.805 E(kin)=7117.762 temperature=498.410 | | Etotal =-7371.567 grad(E)=37.485 E(BOND)=2468.883 E(ANGL)=1987.904 | | E(DIHE)=1845.485 E(IMPR)=193.808 E(VDW )=639.229 E(ELEC)=-14553.751 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=31.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.330 E(kin)=99.107 temperature=6.940 | | Etotal =126.466 grad(E)=0.536 E(BOND)=66.234 E(ANGL)=86.663 | | E(DIHE)=90.867 E(IMPR)=10.545 E(VDW )=95.565 E(ELEC)=150.106 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-580.601 E(kin)=7198.597 temperature=504.070 | | Etotal =-7779.198 grad(E)=36.632 E(BOND)=2338.025 E(ANGL)=2111.883 | | E(DIHE)=1597.865 E(IMPR)=202.061 E(VDW )=364.391 E(ELEC)=-14436.471 | | E(HARM)=0.000 E(CDIH)=18.822 E(NCS )=0.000 E(NOE )=24.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-481.352 E(kin)=7175.373 temperature=502.444 | | Etotal =-7656.725 grad(E)=37.062 E(BOND)=2414.883 E(ANGL)=2053.194 | | E(DIHE)=1652.404 E(IMPR)=190.639 E(VDW )=383.344 E(ELEC)=-14401.006 | | E(HARM)=0.000 E(CDIH)=19.746 E(NCS )=0.000 E(NOE )=30.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.671 E(kin)=55.316 temperature=3.873 | | Etotal =65.840 grad(E)=0.210 E(BOND)=62.322 E(ANGL)=43.589 | | E(DIHE)=27.642 E(IMPR)=11.049 E(VDW )=53.152 E(ELEC)=39.822 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-367.578 E(kin)=7146.568 temperature=500.427 | | Etotal =-7514.146 grad(E)=37.274 E(BOND)=2441.883 E(ANGL)=2020.549 | | E(DIHE)=1748.945 E(IMPR)=192.224 E(VDW )=511.286 E(ELEC)=-14477.378 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=30.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.239 E(kin)=85.269 temperature=5.971 | | Etotal =174.622 grad(E)=0.458 E(BOND)=69.746 E(ANGL)=75.966 | | E(DIHE)=117.603 E(IMPR)=10.915 E(VDW )=149.493 E(ELEC)=133.759 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=4.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-576.503 E(kin)=7175.567 temperature=502.457 | | Etotal =-7752.070 grad(E)=36.991 E(BOND)=2378.197 E(ANGL)=2165.105 | | E(DIHE)=1557.024 E(IMPR)=210.594 E(VDW )=413.283 E(ELEC)=-14541.307 | | E(HARM)=0.000 E(CDIH)=23.169 E(NCS )=0.000 E(NOE )=41.866 | | 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)=-570.951 E(kin)=7141.389 temperature=500.064 | | Etotal =-7712.340 grad(E)=36.889 E(BOND)=2390.715 E(ANGL)=2116.384 | | E(DIHE)=1580.790 E(IMPR)=211.396 E(VDW )=372.793 E(ELEC)=-14441.396 | | E(HARM)=0.000 E(CDIH)=20.743 E(NCS )=0.000 E(NOE )=36.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.585 E(kin)=54.094 temperature=3.788 | | Etotal =53.873 grad(E)=0.256 E(BOND)=58.013 E(ANGL)=38.640 | | E(DIHE)=13.190 E(IMPR)=4.140 E(VDW )=26.219 E(ELEC)=56.251 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-435.369 E(kin)=7144.841 temperature=500.306 | | Etotal =-7580.211 grad(E)=37.145 E(BOND)=2424.827 E(ANGL)=2052.494 | | E(DIHE)=1692.893 E(IMPR)=198.614 E(VDW )=465.122 E(ELEC)=-14465.384 | | E(HARM)=0.000 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=32.622 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.784 E(kin)=76.345 temperature=5.346 | | Etotal =173.278 grad(E)=0.441 E(BOND)=70.332 E(ANGL)=79.912 | | E(DIHE)=124.747 E(IMPR)=12.916 E(VDW )=139.249 E(ELEC)=115.196 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-867.957 E(kin)=7212.764 temperature=505.062 | | Etotal =-8080.720 grad(E)=36.348 E(BOND)=2300.590 E(ANGL)=2109.658 | | E(DIHE)=1567.667 E(IMPR)=225.868 E(VDW )=507.839 E(ELEC)=-14840.368 | | E(HARM)=0.000 E(CDIH)=21.391 E(NCS )=0.000 E(NOE )=26.635 | | 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)=-739.695 E(kin)=7176.644 temperature=502.533 | | Etotal =-7916.339 grad(E)=36.641 E(BOND)=2372.030 E(ANGL)=2091.750 | | E(DIHE)=1583.968 E(IMPR)=222.036 E(VDW )=471.534 E(ELEC)=-14710.420 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=35.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.914 E(kin)=42.384 temperature=2.968 | | Etotal =84.708 grad(E)=0.220 E(BOND)=52.615 E(ANGL)=37.372 | | E(DIHE)=9.677 E(IMPR)=5.450 E(VDW )=28.245 E(ELEC)=89.663 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-511.451 E(kin)=7152.792 temperature=500.863 | | Etotal =-7664.243 grad(E)=37.019 E(BOND)=2411.627 E(ANGL)=2062.308 | | E(DIHE)=1665.662 E(IMPR)=204.470 E(VDW )=466.725 E(ELEC)=-14526.643 | | E(HARM)=0.000 E(CDIH)=18.309 E(NCS )=0.000 E(NOE )=33.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.385 E(kin)=70.782 temperature=4.956 | | Etotal =213.300 grad(E)=0.454 E(BOND)=70.176 E(ANGL)=73.672 | | E(DIHE)=117.981 E(IMPR)=15.343 E(VDW )=121.449 E(ELEC)=152.383 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=6.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1127.136 E(kin)=7107.771 temperature=497.710 | | Etotal =-8234.907 grad(E)=36.227 E(BOND)=2322.466 E(ANGL)=2136.283 | | E(DIHE)=1549.462 E(IMPR)=231.649 E(VDW )=427.554 E(ELEC)=-14956.238 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=38.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1009.220 E(kin)=7169.971 temperature=502.065 | | Etotal =-8179.191 grad(E)=36.331 E(BOND)=2335.775 E(ANGL)=2108.556 | | E(DIHE)=1555.681 E(IMPR)=223.774 E(VDW )=455.342 E(ELEC)=-14905.870 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=32.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.020 E(kin)=46.924 temperature=3.286 | | Etotal =95.784 grad(E)=0.270 E(BOND)=55.978 E(ANGL)=38.666 | | E(DIHE)=11.054 E(IMPR)=4.567 E(VDW )=20.502 E(ELEC)=48.593 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=4.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-611.005 E(kin)=7156.228 temperature=501.103 | | Etotal =-7767.232 grad(E)=36.882 E(BOND)=2396.457 E(ANGL)=2071.558 | | E(DIHE)=1643.666 E(IMPR)=208.331 E(VDW )=464.448 E(ELEC)=-14602.489 | | E(HARM)=0.000 E(CDIH)=17.728 E(NCS )=0.000 E(NOE )=33.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=266.734 E(kin)=67.050 temperature=4.695 | | Etotal =284.007 grad(E)=0.505 E(BOND)=74.075 E(ANGL)=70.592 | | E(DIHE)=114.435 E(IMPR)=15.878 E(VDW )=109.109 E(ELEC)=205.082 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1208.130 E(kin)=7161.142 temperature=501.447 | | Etotal =-8369.272 grad(E)=35.760 E(BOND)=2303.656 E(ANGL)=2045.174 | | E(DIHE)=1595.663 E(IMPR)=208.274 E(VDW )=468.993 E(ELEC)=-15036.557 | | E(HARM)=0.000 E(CDIH)=18.417 E(NCS )=0.000 E(NOE )=27.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1141.445 E(kin)=7150.565 temperature=500.707 | | Etotal =-8292.011 grad(E)=36.203 E(BOND)=2322.117 E(ANGL)=2127.561 | | E(DIHE)=1562.648 E(IMPR)=222.945 E(VDW )=442.474 E(ELEC)=-15019.036 | | E(HARM)=0.000 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=32.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.005 E(kin)=39.595 temperature=2.773 | | Etotal =52.051 grad(E)=0.304 E(BOND)=51.455 E(ANGL)=48.133 | | E(DIHE)=10.987 E(IMPR)=11.301 E(VDW )=11.273 E(ELEC)=34.123 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=6.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-699.411 E(kin)=7155.284 temperature=501.037 | | Etotal =-7854.695 grad(E)=36.769 E(BOND)=2384.067 E(ANGL)=2080.892 | | E(DIHE)=1630.163 E(IMPR)=210.766 E(VDW )=460.786 E(ELEC)=-14671.913 | | E(HARM)=0.000 E(CDIH)=17.514 E(NCS )=0.000 E(NOE )=33.030 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=313.845 E(kin)=63.342 temperature=4.435 | | Etotal =325.449 grad(E)=0.540 E(BOND)=76.035 E(ANGL)=70.530 | | E(DIHE)=108.833 E(IMPR)=16.157 E(VDW )=100.044 E(ELEC)=243.602 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1361.891 E(kin)=7118.848 temperature=498.486 | | Etotal =-8480.739 grad(E)=36.563 E(BOND)=2395.126 E(ANGL)=2060.196 | | E(DIHE)=1546.217 E(IMPR)=212.097 E(VDW )=594.615 E(ELEC)=-15341.323 | | E(HARM)=0.000 E(CDIH)=17.634 E(NCS )=0.000 E(NOE )=34.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1234.026 E(kin)=7160.427 temperature=501.397 | | Etotal =-8394.453 grad(E)=36.127 E(BOND)=2312.585 E(ANGL)=2051.162 | | E(DIHE)=1562.067 E(IMPR)=221.550 E(VDW )=547.920 E(ELEC)=-15142.710 | | E(HARM)=0.000 E(CDIH)=16.783 E(NCS )=0.000 E(NOE )=36.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.848 E(kin)=42.982 temperature=3.010 | | Etotal =86.459 grad(E)=0.342 E(BOND)=50.521 E(ANGL)=26.095 | | E(DIHE)=16.586 E(IMPR)=6.214 E(VDW )=28.019 E(ELEC)=89.641 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-775.785 E(kin)=7156.019 temperature=501.088 | | Etotal =-7931.804 grad(E)=36.677 E(BOND)=2373.855 E(ANGL)=2076.645 | | E(DIHE)=1620.435 E(IMPR)=212.307 E(VDW )=473.234 E(ELEC)=-14739.170 | | E(HARM)=0.000 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=33.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=346.344 E(kin)=60.878 temperature=4.263 | | Etotal =357.111 grad(E)=0.563 E(BOND)=77.109 E(ANGL)=66.853 | | E(DIHE)=103.728 E(IMPR)=15.605 E(VDW )=98.086 E(ELEC)=281.342 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1607.467 E(kin)=7172.777 temperature=502.262 | | Etotal =-8780.245 grad(E)=35.540 E(BOND)=2306.571 E(ANGL)=2044.527 | | E(DIHE)=1547.705 E(IMPR)=225.738 E(VDW )=446.173 E(ELEC)=-15391.250 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=31.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1474.681 E(kin)=7170.936 temperature=502.133 | | Etotal =-8645.617 grad(E)=35.800 E(BOND)=2280.547 E(ANGL)=2085.282 | | E(DIHE)=1534.849 E(IMPR)=227.271 E(VDW )=540.370 E(ELEC)=-15363.071 | | E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=35.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.262 E(kin)=31.144 temperature=2.181 | | Etotal =78.882 grad(E)=0.269 E(BOND)=42.359 E(ANGL)=32.647 | | E(DIHE)=9.281 E(IMPR)=6.254 E(VDW )=49.280 E(ELEC)=36.271 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=4.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-863.147 E(kin)=7157.883 temperature=501.219 | | Etotal =-8021.030 grad(E)=36.567 E(BOND)=2362.192 E(ANGL)=2077.724 | | E(DIHE)=1609.737 E(IMPR)=214.177 E(VDW )=481.626 E(ELEC)=-14817.157 | | E(HARM)=0.000 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=33.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=398.685 E(kin)=58.211 temperature=4.076 | | Etotal =409.993 grad(E)=0.609 E(BOND)=79.869 E(ANGL)=63.656 | | E(DIHE)=101.126 E(IMPR)=15.571 E(VDW )=95.993 E(ELEC)=334.661 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1576.459 E(kin)=7107.277 temperature=497.675 | | Etotal =-8683.736 grad(E)=35.589 E(BOND)=2303.229 E(ANGL)=2087.633 | | E(DIHE)=1544.630 E(IMPR)=248.222 E(VDW )=423.976 E(ELEC)=-15344.042 | | E(HARM)=0.000 E(CDIH)=12.087 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)=-1627.031 E(kin)=7134.444 temperature=499.578 | | Etotal =-8761.475 grad(E)=35.569 E(BOND)=2255.537 E(ANGL)=2048.050 | | E(DIHE)=1544.083 E(IMPR)=246.078 E(VDW )=428.290 E(ELEC)=-15328.974 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=31.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.651 E(kin)=28.091 temperature=1.967 | | Etotal =37.036 grad(E)=0.139 E(BOND)=48.129 E(ANGL)=32.829 | | E(DIHE)=4.672 E(IMPR)=6.157 E(VDW )=26.512 E(ELEC)=51.656 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-948.023 E(kin)=7155.279 temperature=501.037 | | Etotal =-8103.302 grad(E)=36.456 E(BOND)=2350.341 E(ANGL)=2074.427 | | E(DIHE)=1602.442 E(IMPR)=217.722 E(VDW )=475.699 E(ELEC)=-14874.026 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=33.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=446.039 E(kin)=56.160 temperature=3.932 | | Etotal =451.352 grad(E)=0.656 E(BOND)=83.971 E(ANGL)=61.713 | | E(DIHE)=97.562 E(IMPR)=17.895 E(VDW )=92.466 E(ELEC)=354.574 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=5.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1722.656 E(kin)=7142.658 temperature=500.153 | | Etotal =-8865.314 grad(E)=35.782 E(BOND)=2257.403 E(ANGL)=2101.727 | | E(DIHE)=1548.070 E(IMPR)=247.405 E(VDW )=443.106 E(ELEC)=-15503.103 | | E(HARM)=0.000 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=29.073 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.044 E(kin)=7161.145 temperature=501.447 | | Etotal =-8770.189 grad(E)=35.558 E(BOND)=2248.462 E(ANGL)=2075.502 | | E(DIHE)=1544.436 E(IMPR)=238.832 E(VDW )=463.869 E(ELEC)=-15383.897 | | E(HARM)=0.000 E(CDIH)=16.290 E(NCS )=0.000 E(NOE )=26.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.570 E(kin)=38.676 temperature=2.708 | | Etotal =77.589 grad(E)=0.236 E(BOND)=45.504 E(ANGL)=32.065 | | E(DIHE)=6.715 E(IMPR)=6.447 E(VDW )=32.067 E(ELEC)=82.524 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=4.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1014.125 E(kin)=7155.866 temperature=501.078 | | Etotal =-8169.991 grad(E)=36.367 E(BOND)=2340.153 E(ANGL)=2074.535 | | E(DIHE)=1596.641 E(IMPR)=219.833 E(VDW )=474.516 E(ELEC)=-14925.013 | | E(HARM)=0.000 E(CDIH)=16.670 E(NCS )=0.000 E(NOE )=32.674 | | 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 500 steps ----------------------- | E(kin)+E(total)=467.655 E(kin)=54.692 temperature=3.830 | | Etotal =473.260 grad(E)=0.682 E(BOND)=86.529 E(ANGL)=59.419 | | E(DIHE)=94.201 E(IMPR)=18.234 E(VDW )=88.376 E(ELEC)=370.443 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1802.121 E(kin)=7076.085 temperature=495.491 | | Etotal =-8878.206 grad(E)=35.260 E(BOND)=2238.347 E(ANGL)=2071.982 | | E(DIHE)=1521.461 E(IMPR)=253.481 E(VDW )=466.982 E(ELEC)=-15465.099 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=17.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1736.724 E(kin)=7146.425 temperature=500.417 | | Etotal =-8883.149 grad(E)=35.439 E(BOND)=2240.175 E(ANGL)=2063.916 | | E(DIHE)=1540.884 E(IMPR)=244.136 E(VDW )=441.825 E(ELEC)=-15459.900 | | E(HARM)=0.000 E(CDIH)=16.708 E(NCS )=0.000 E(NOE )=29.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.752 E(kin)=41.131 temperature=2.880 | | Etotal =58.025 grad(E)=0.215 E(BOND)=46.114 E(ANGL)=36.863 | | E(DIHE)=11.963 E(IMPR)=6.644 E(VDW )=15.512 E(ELEC)=31.361 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1079.816 E(kin)=7155.007 temperature=501.018 | | Etotal =-8234.823 grad(E)=36.282 E(BOND)=2331.064 E(ANGL)=2073.569 | | E(DIHE)=1591.572 E(IMPR)=222.042 E(VDW )=471.544 E(ELEC)=-14973.639 | | E(HARM)=0.000 E(CDIH)=16.673 E(NCS )=0.000 E(NOE )=32.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=492.068 E(kin)=53.670 temperature=3.758 | | Etotal =495.936 grad(E)=0.706 E(BOND)=88.465 E(ANGL)=57.814 | | E(DIHE)=91.308 E(IMPR)=18.843 E(VDW )=84.915 E(ELEC)=385.341 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=6.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1813.609 E(kin)=7103.119 temperature=497.384 | | Etotal =-8916.728 grad(E)=34.967 E(BOND)=2250.160 E(ANGL)=1996.880 | | E(DIHE)=1538.133 E(IMPR)=240.891 E(VDW )=467.496 E(ELEC)=-15455.842 | | E(HARM)=0.000 E(CDIH)=21.469 E(NCS )=0.000 E(NOE )=24.086 | | 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)=-1790.427 E(kin)=7142.020 temperature=500.108 | | Etotal =-8932.447 grad(E)=35.336 E(BOND)=2228.574 E(ANGL)=2024.195 | | E(DIHE)=1529.703 E(IMPR)=242.723 E(VDW )=448.082 E(ELEC)=-15450.511 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=23.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.731 E(kin)=49.659 temperature=3.477 | | Etotal =60.346 grad(E)=0.271 E(BOND)=44.193 E(ANGL)=38.052 | | E(DIHE)=6.126 E(IMPR)=9.892 E(VDW )=26.869 E(ELEC)=38.205 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1139.033 E(kin)=7153.925 temperature=500.942 | | Etotal =-8292.959 grad(E)=36.203 E(BOND)=2322.524 E(ANGL)=2069.455 | | E(DIHE)=1586.417 E(IMPR)=223.766 E(VDW )=469.589 E(ELEC)=-15013.378 | | E(HARM)=0.000 E(CDIH)=17.035 E(NCS )=0.000 E(NOE )=31.635 | | 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 600 steps ----------------------- | E(kin)+E(total)=510.554 E(kin)=53.468 temperature=3.744 | | Etotal =512.774 grad(E)=0.729 E(BOND)=90.216 E(ANGL)=58.059 | | E(DIHE)=89.095 E(IMPR)=19.139 E(VDW )=81.926 E(ELEC)=391.927 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1916.501 E(kin)=7136.863 temperature=499.747 | | Etotal =-9053.364 grad(E)=35.042 E(BOND)=2221.597 E(ANGL)=1964.863 | | E(DIHE)=1527.281 E(IMPR)=235.310 E(VDW )=405.426 E(ELEC)=-15450.332 | | E(HARM)=0.000 E(CDIH)=16.957 E(NCS )=0.000 E(NOE )=25.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.518 E(kin)=7155.174 temperature=501.029 | | Etotal =-8993.692 grad(E)=35.293 E(BOND)=2220.612 E(ANGL)=2055.985 | | E(DIHE)=1521.410 E(IMPR)=242.309 E(VDW )=418.953 E(ELEC)=-15495.288 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=28.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.751 E(kin)=42.471 temperature=2.974 | | Etotal =65.265 grad(E)=0.345 E(BOND)=42.080 E(ANGL)=53.199 | | E(DIHE)=8.680 E(IMPR)=4.297 E(VDW )=34.302 E(ELEC)=35.772 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=4.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1192.840 E(kin)=7154.021 temperature=500.949 | | Etotal =-8346.861 grad(E)=36.133 E(BOND)=2314.684 E(ANGL)=2068.419 | | E(DIHE)=1581.416 E(IMPR)=225.192 E(VDW )=465.694 E(ELEC)=-15050.448 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=31.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=524.904 E(kin)=52.704 temperature=3.691 | | Etotal =527.167 grad(E)=0.747 E(BOND)=91.578 E(ANGL)=57.811 | | E(DIHE)=87.368 E(IMPR)=19.078 E(VDW )=80.425 E(ELEC)=397.969 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=6.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1796.601 E(kin)=7065.900 temperature=494.778 | | Etotal =-8862.501 grad(E)=35.880 E(BOND)=2260.480 E(ANGL)=2071.260 | | E(DIHE)=1505.200 E(IMPR)=216.330 E(VDW )=428.849 E(ELEC)=-15383.803 | | E(HARM)=0.000 E(CDIH)=16.813 E(NCS )=0.000 E(NOE )=22.370 | | 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)=-1847.693 E(kin)=7125.892 temperature=498.979 | | Etotal =-8973.585 grad(E)=35.263 E(BOND)=2217.481 E(ANGL)=2025.449 | | E(DIHE)=1509.385 E(IMPR)=227.861 E(VDW )=372.067 E(ELEC)=-15370.439 | | E(HARM)=0.000 E(CDIH)=15.780 E(NCS )=0.000 E(NOE )=28.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.260 E(kin)=50.762 temperature=3.555 | | Etotal =59.042 grad(E)=0.433 E(BOND)=44.712 E(ANGL)=31.877 | | E(DIHE)=8.300 E(IMPR)=5.661 E(VDW )=31.665 E(ELEC)=27.630 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1239.615 E(kin)=7152.012 temperature=500.808 | | Etotal =-8391.627 grad(E)=36.071 E(BOND)=2307.741 E(ANGL)=2065.349 | | E(DIHE)=1576.271 E(IMPR)=225.383 E(VDW )=459.007 E(ELEC)=-15073.305 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=31.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=533.255 E(kin)=53.065 temperature=3.716 | | Etotal =533.250 grad(E)=0.763 E(BOND)=92.504 E(ANGL)=57.432 | | E(DIHE)=86.238 E(IMPR)=18.459 E(VDW )=81.604 E(ELEC)=392.317 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1819.822 E(kin)=7096.118 temperature=496.894 | | Etotal =-8915.940 grad(E)=35.806 E(BOND)=2220.770 E(ANGL)=2091.884 | | E(DIHE)=1518.873 E(IMPR)=236.939 E(VDW )=418.948 E(ELEC)=-15447.050 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=28.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.547 E(kin)=7144.299 temperature=500.268 | | Etotal =-8954.846 grad(E)=35.272 E(BOND)=2222.734 E(ANGL)=2034.607 | | E(DIHE)=1499.585 E(IMPR)=229.925 E(VDW )=344.198 E(ELEC)=-15330.182 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=29.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.378 E(kin)=54.677 temperature=3.829 | | Etotal =61.632 grad(E)=0.459 E(BOND)=45.634 E(ANGL)=33.420 | | E(DIHE)=7.924 E(IMPR)=8.029 E(VDW )=55.730 E(ELEC)=83.192 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1277.677 E(kin)=7151.498 temperature=500.772 | | Etotal =-8429.175 grad(E)=36.018 E(BOND)=2302.074 E(ANGL)=2063.300 | | E(DIHE)=1571.159 E(IMPR)=225.686 E(VDW )=451.353 E(ELEC)=-15090.430 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=31.116 | | E(COUP)=0.000 E(CARB)=0.000 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)=534.553 E(kin)=53.209 temperature=3.726 | | Etotal =534.218 grad(E)=0.773 E(BOND)=92.601 E(ANGL)=56.673 | | E(DIHE)=85.506 E(IMPR)=17.989 E(VDW )=85.103 E(ELEC)=384.992 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=6.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1908.640 E(kin)=7155.889 temperature=501.079 | | Etotal =-9064.529 grad(E)=35.498 E(BOND)=2198.809 E(ANGL)=2122.444 | | E(DIHE)=1520.192 E(IMPR)=246.030 E(VDW )=373.301 E(ELEC)=-15568.254 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.078 E(kin)=7153.138 temperature=500.887 | | Etotal =-9031.217 grad(E)=35.263 E(BOND)=2231.492 E(ANGL)=2065.793 | | E(DIHE)=1520.529 E(IMPR)=245.046 E(VDW )=414.685 E(ELEC)=-15552.325 | | E(HARM)=0.000 E(CDIH)=18.652 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.050 E(kin)=47.663 temperature=3.338 | | Etotal =53.639 grad(E)=0.325 E(BOND)=39.846 E(ANGL)=48.813 | | E(DIHE)=6.129 E(IMPR)=7.494 E(VDW )=25.792 E(ELEC)=58.618 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1315.202 E(kin)=7151.600 temperature=500.779 | | Etotal =-8466.803 grad(E)=35.971 E(BOND)=2297.663 E(ANGL)=2063.456 | | E(DIHE)=1567.994 E(IMPR)=226.896 E(VDW )=449.061 E(ELEC)=-15119.298 | | E(HARM)=0.000 E(CDIH)=16.699 E(NCS )=0.000 E(NOE )=30.728 | | 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 800 steps ----------------------- | E(kin)+E(total)=537.660 E(kin)=52.881 temperature=3.703 | | Etotal =537.559 grad(E)=0.775 E(BOND)=91.816 E(ANGL)=56.217 | | E(DIHE)=83.707 E(IMPR)=18.134 E(VDW )=83.127 E(ELEC)=389.449 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1861.121 E(kin)=7137.878 temperature=499.818 | | Etotal =-8998.999 grad(E)=35.287 E(BOND)=2209.495 E(ANGL)=2063.113 | | E(DIHE)=1515.489 E(IMPR)=235.274 E(VDW )=397.551 E(ELEC)=-15467.935 | | E(HARM)=0.000 E(CDIH)=19.447 E(NCS )=0.000 E(NOE )=28.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.003 E(kin)=7133.528 temperature=499.514 | | Etotal =-9064.531 grad(E)=35.176 E(BOND)=2222.226 E(ANGL)=2063.156 | | E(DIHE)=1515.941 E(IMPR)=239.965 E(VDW )=380.387 E(ELEC)=-15530.126 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=22.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.615 E(kin)=41.345 temperature=2.895 | | Etotal =60.366 grad(E)=0.303 E(BOND)=45.129 E(ANGL)=32.015 | | E(DIHE)=5.304 E(IMPR)=8.434 E(VDW )=35.156 E(ELEC)=32.212 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=3.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1351.426 E(kin)=7150.537 temperature=500.705 | | Etotal =-8501.963 grad(E)=35.924 E(BOND)=2293.225 E(ANGL)=2063.438 | | E(DIHE)=1564.932 E(IMPR)=227.664 E(VDW )=445.021 E(ELEC)=-15143.465 | | E(HARM)=0.000 E(CDIH)=16.964 E(NCS )=0.000 E(NOE )=30.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=541.443 E(kin)=52.445 temperature=3.672 | | Etotal =540.339 grad(E)=0.778 E(BOND)=91.483 E(ANGL)=55.089 | | E(DIHE)=82.136 E(IMPR)=17.976 E(VDW )=82.689 E(ELEC)=390.069 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1950.973 E(kin)=7139.559 temperature=499.936 | | Etotal =-9090.532 grad(E)=35.400 E(BOND)=2156.382 E(ANGL)=2074.363 | | E(DIHE)=1479.370 E(IMPR)=234.808 E(VDW )=317.783 E(ELEC)=-15393.858 | | E(HARM)=0.000 E(CDIH)=15.889 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1941.801 E(kin)=7152.763 temperature=500.861 | | Etotal =-9094.564 grad(E)=35.108 E(BOND)=2219.534 E(ANGL)=2076.004 | | E(DIHE)=1490.264 E(IMPR)=235.554 E(VDW )=390.662 E(ELEC)=-15545.305 | | E(HARM)=0.000 E(CDIH)=17.306 E(NCS )=0.000 E(NOE )=21.418 | | 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)=37.143 E(kin)=45.126 temperature=3.160 | | Etotal =48.932 grad(E)=0.284 E(BOND)=47.075 E(ANGL)=46.978 | | E(DIHE)=15.764 E(IMPR)=3.341 E(VDW )=41.802 E(ELEC)=58.007 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=7.298 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1384.225 E(kin)=7150.661 temperature=500.713 | | Etotal =-8534.885 grad(E)=35.879 E(BOND)=2289.131 E(ANGL)=2064.136 | | E(DIHE)=1560.784 E(IMPR)=228.103 E(VDW )=442.001 E(ELEC)=-15165.789 | | E(HARM)=0.000 E(CDIH)=16.983 E(NCS )=0.000 E(NOE )=29.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=543.358 E(kin)=52.068 temperature=3.646 | | Etotal =542.498 grad(E)=0.782 E(BOND)=91.172 E(ANGL)=54.745 | | E(DIHE)=81.718 E(IMPR)=17.581 E(VDW )=81.913 E(ELEC)=390.334 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1904.573 E(kin)=7163.464 temperature=501.610 | | Etotal =-9068.037 grad(E)=35.492 E(BOND)=2221.200 E(ANGL)=2095.706 | | E(DIHE)=1486.371 E(IMPR)=235.919 E(VDW )=261.028 E(ELEC)=-15403.132 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=22.542 | | 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)=-1932.174 E(kin)=7134.896 temperature=499.609 | | Etotal =-9067.070 grad(E)=35.151 E(BOND)=2212.547 E(ANGL)=2081.920 | | E(DIHE)=1470.680 E(IMPR)=232.030 E(VDW )=310.545 E(ELEC)=-15420.238 | | E(HARM)=0.000 E(CDIH)=17.690 E(NCS )=0.000 E(NOE )=27.756 | | 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)=32.070 E(kin)=49.507 temperature=3.467 | | Etotal =55.829 grad(E)=0.339 E(BOND)=53.631 E(ANGL)=36.929 | | E(DIHE)=11.219 E(IMPR)=11.091 E(VDW )=32.317 E(ELEC)=31.805 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=4.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1413.064 E(kin)=7149.831 temperature=500.655 | | Etotal =-8562.895 grad(E)=35.840 E(BOND)=2285.101 E(ANGL)=2065.072 | | E(DIHE)=1556.042 E(IMPR)=228.309 E(VDW )=435.083 E(ELEC)=-15179.181 | | E(HARM)=0.000 E(CDIH)=17.020 E(NCS )=0.000 E(NOE )=29.660 | | 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 950 steps ----------------------- | E(kin)+E(total)=542.885 E(kin)=52.056 temperature=3.645 | | Etotal =541.388 grad(E)=0.782 E(BOND)=91.206 E(ANGL)=54.100 | | E(DIHE)=82.084 E(IMPR)=17.322 E(VDW )=85.283 E(ELEC)=384.217 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1923.786 E(kin)=7131.372 temperature=499.363 | | Etotal =-9055.159 grad(E)=35.403 E(BOND)=2208.990 E(ANGL)=2061.013 | | E(DIHE)=1485.308 E(IMPR)=225.920 E(VDW )=368.273 E(ELEC)=-15444.812 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=30.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.454 E(kin)=7142.450 temperature=500.138 | | Etotal =-9070.905 grad(E)=35.148 E(BOND)=2217.032 E(ANGL)=2080.516 | | E(DIHE)=1488.053 E(IMPR)=227.365 E(VDW )=353.238 E(ELEC)=-15477.317 | | E(HARM)=0.000 E(CDIH)=16.079 E(NCS )=0.000 E(NOE )=24.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.074 E(kin)=45.340 temperature=3.175 | | Etotal =47.659 grad(E)=0.335 E(BOND)=57.135 E(ANGL)=24.670 | | E(DIHE)=6.821 E(IMPR)=3.380 E(VDW )=26.239 E(ELEC)=35.277 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=3.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1438.834 E(kin)=7149.462 temperature=500.629 | | Etotal =-8588.296 grad(E)=35.806 E(BOND)=2281.697 E(ANGL)=2065.844 | | E(DIHE)=1552.642 E(IMPR)=228.262 E(VDW )=430.990 E(ELEC)=-15194.088 | | E(HARM)=0.000 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=29.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=540.947 E(kin)=51.766 temperature=3.625 | | Etotal =539.275 grad(E)=0.780 E(BOND)=91.027 E(ANGL)=53.125 | | E(DIHE)=81.381 E(IMPR)=16.902 E(VDW )=85.218 E(ELEC)=380.166 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1925.119 E(kin)=7189.947 temperature=503.464 | | Etotal =-9115.066 grad(E)=35.166 E(BOND)=2216.471 E(ANGL)=2052.425 | | E(DIHE)=1482.693 E(IMPR)=231.877 E(VDW )=389.116 E(ELEC)=-15528.631 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=31.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.270 E(kin)=7141.280 temperature=500.056 | | Etotal =-9054.550 grad(E)=35.157 E(BOND)=2218.406 E(ANGL)=2081.236 | | E(DIHE)=1488.198 E(IMPR)=230.474 E(VDW )=417.324 E(ELEC)=-15537.839 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=32.263 | | 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)=26.054 E(kin)=41.057 temperature=2.875 | | Etotal =46.004 grad(E)=0.244 E(BOND)=36.146 E(ANGL)=39.107 | | E(DIHE)=13.519 E(IMPR)=3.984 E(VDW )=21.722 E(ELEC)=32.905 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=3.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1461.426 E(kin)=7149.072 temperature=500.602 | | Etotal =-8610.498 grad(E)=35.775 E(BOND)=2278.683 E(ANGL)=2066.577 | | E(DIHE)=1549.574 E(IMPR)=228.367 E(VDW )=430.340 E(ELEC)=-15210.457 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=29.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=537.522 E(kin)=51.336 temperature=3.595 | | Etotal =535.658 grad(E)=0.776 E(BOND)=90.196 E(ANGL)=52.645 | | E(DIHE)=80.651 E(IMPR)=16.524 E(VDW )=83.350 E(ELEC)=378.225 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=6.585 | | 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 575924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2003.971 E(kin)=7119.142 temperature=498.506 | | Etotal =-9123.112 grad(E)=34.835 E(BOND)=2182.206 E(ANGL)=2039.358 | | E(DIHE)=1491.016 E(IMPR)=218.755 E(VDW )=392.351 E(ELEC)=-15494.753 | | E(HARM)=0.000 E(CDIH)=23.392 E(NCS )=0.000 E(NOE )=24.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1996.120 E(kin)=7147.360 temperature=500.482 | | Etotal =-9143.480 grad(E)=35.034 E(BOND)=2201.769 E(ANGL)=2039.329 | | E(DIHE)=1497.522 E(IMPR)=225.645 E(VDW )=415.647 E(ELEC)=-15568.349 | | E(HARM)=0.000 E(CDIH)=17.283 E(NCS )=0.000 E(NOE )=27.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.071 E(kin)=49.837 temperature=3.490 | | Etotal =47.736 grad(E)=0.299 E(BOND)=45.858 E(ANGL)=29.963 | | E(DIHE)=11.003 E(IMPR)=7.829 E(VDW )=31.411 E(ELEC)=50.608 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=6.065 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1485.730 E(kin)=7148.995 temperature=500.597 | | Etotal =-8634.725 grad(E)=35.741 E(BOND)=2275.187 E(ANGL)=2065.339 | | E(DIHE)=1547.208 E(IMPR)=228.244 E(VDW )=429.672 E(ELEC)=-15226.725 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=29.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=536.868 E(kin)=51.270 temperature=3.590 | | Etotal =535.085 grad(E)=0.776 E(BOND)=90.099 E(ANGL)=52.139 | | E(DIHE)=79.573 E(IMPR)=16.240 E(VDW )=81.766 E(ELEC)=377.128 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1895.597 E(kin)=7070.943 temperature=495.131 | | Etotal =-8966.540 grad(E)=35.244 E(BOND)=2242.815 E(ANGL)=2096.585 | | E(DIHE)=1489.830 E(IMPR)=236.925 E(VDW )=171.676 E(ELEC)=-15244.521 | | E(HARM)=0.000 E(CDIH)=15.394 E(NCS )=0.000 E(NOE )=24.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.038 E(kin)=7127.120 temperature=499.065 | | Etotal =-9040.158 grad(E)=35.108 E(BOND)=2204.381 E(ANGL)=2056.730 | | E(DIHE)=1490.658 E(IMPR)=232.514 E(VDW )=286.808 E(ELEC)=-15358.850 | | E(HARM)=0.000 E(CDIH)=21.842 E(NCS )=0.000 E(NOE )=25.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.450 E(kin)=38.993 temperature=2.730 | | Etotal =36.460 grad(E)=0.259 E(BOND)=33.668 E(ANGL)=26.963 | | E(DIHE)=6.373 E(IMPR)=5.196 E(VDW )=69.056 E(ELEC)=82.124 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1504.309 E(kin)=7148.043 temperature=500.530 | | Etotal =-8652.352 grad(E)=35.714 E(BOND)=2272.109 E(ANGL)=2064.964 | | E(DIHE)=1544.749 E(IMPR)=228.429 E(VDW )=423.460 E(ELEC)=-15232.470 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=29.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=532.278 E(kin)=50.993 temperature=3.571 | | Etotal =529.869 grad(E)=0.772 E(BOND)=89.569 E(ANGL)=51.332 | | E(DIHE)=78.685 E(IMPR)=15.944 E(VDW )=86.320 E(ELEC)=370.218 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1874.613 E(kin)=7133.737 temperature=499.528 | | Etotal =-9008.350 grad(E)=35.066 E(BOND)=2207.705 E(ANGL)=2056.770 | | E(DIHE)=1500.531 E(IMPR)=229.149 E(VDW )=188.165 E(ELEC)=-15249.272 | | E(HARM)=0.000 E(CDIH)=29.603 E(NCS )=0.000 E(NOE )=28.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.462 E(kin)=7139.069 temperature=499.902 | | Etotal =-8980.530 grad(E)=35.251 E(BOND)=2213.262 E(ANGL)=2069.343 | | E(DIHE)=1500.236 E(IMPR)=225.675 E(VDW )=216.768 E(ELEC)=-15259.114 | | E(HARM)=0.000 E(CDIH)=22.635 E(NCS )=0.000 E(NOE )=30.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.183 E(kin)=42.089 temperature=2.947 | | Etotal =45.770 grad(E)=0.176 E(BOND)=25.404 E(ANGL)=22.275 | | E(DIHE)=4.660 E(IMPR)=6.716 E(VDW )=25.611 E(ELEC)=34.648 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=4.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1518.357 E(kin)=7147.670 temperature=500.504 | | Etotal =-8666.026 grad(E)=35.694 E(BOND)=2269.657 E(ANGL)=2065.147 | | E(DIHE)=1542.894 E(IMPR)=228.315 E(VDW )=414.848 E(ELEC)=-15233.580 | | E(HARM)=0.000 E(CDIH)=17.359 E(NCS )=0.000 E(NOE )=29.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=525.442 E(kin)=50.685 temperature=3.549 | | Etotal =522.925 grad(E)=0.762 E(BOND)=88.620 E(ANGL)=50.464 | | E(DIHE)=77.546 E(IMPR)=15.678 E(VDW )=94.201 E(ELEC)=362.531 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=6.457 | | 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 573744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1804.676 E(kin)=7140.023 temperature=499.968 | | Etotal =-8944.699 grad(E)=35.202 E(BOND)=2219.385 E(ANGL)=2054.920 | | E(DIHE)=1460.093 E(IMPR)=245.125 E(VDW )=269.915 E(ELEC)=-15245.501 | | E(HARM)=0.000 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=30.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.354 E(kin)=7132.331 temperature=499.430 | | Etotal =-8951.685 grad(E)=35.203 E(BOND)=2212.353 E(ANGL)=2036.711 | | E(DIHE)=1488.708 E(IMPR)=230.705 E(VDW )=196.748 E(ELEC)=-15166.935 | | E(HARM)=0.000 E(CDIH)=18.580 E(NCS )=0.000 E(NOE )=31.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.735 E(kin)=45.138 temperature=3.161 | | Etotal =51.965 grad(E)=0.237 E(BOND)=34.937 E(ANGL)=28.003 | | E(DIHE)=12.907 E(IMPR)=7.438 E(VDW )=25.973 E(ELEC)=43.638 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1530.397 E(kin)=7147.056 temperature=500.461 | | Etotal =-8677.453 grad(E)=35.675 E(BOND)=2267.364 E(ANGL)=2064.009 | | E(DIHE)=1540.727 E(IMPR)=228.410 E(VDW )=406.124 E(ELEC)=-15230.914 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=29.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=518.246 E(kin)=50.565 temperature=3.541 | | Etotal =515.513 grad(E)=0.754 E(BOND)=87.831 E(ANGL)=50.072 | | E(DIHE)=76.761 E(IMPR)=15.440 E(VDW )=101.846 E(ELEC)=355.554 | | E(HARM)=0.000 E(CDIH)=5.139 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 572829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1923.274 E(kin)=7191.078 temperature=503.543 | | Etotal =-9114.352 grad(E)=34.941 E(BOND)=2205.965 E(ANGL)=2036.716 | | E(DIHE)=1466.180 E(IMPR)=237.592 E(VDW )=181.815 E(ELEC)=-15285.623 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=29.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.936 E(kin)=7156.769 temperature=501.141 | | Etotal =-9018.705 grad(E)=35.044 E(BOND)=2210.402 E(ANGL)=2032.370 | | E(DIHE)=1471.900 E(IMPR)=240.882 E(VDW )=214.014 E(ELEC)=-15235.514 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=31.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.202 E(kin)=34.891 temperature=2.443 | | Etotal =47.275 grad(E)=0.167 E(BOND)=34.999 E(ANGL)=19.889 | | E(DIHE)=4.936 E(IMPR)=4.353 E(VDW )=27.536 E(ELEC)=20.085 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=5.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1543.148 E(kin)=7147.430 temperature=500.487 | | Etotal =-8690.578 grad(E)=35.650 E(BOND)=2265.174 E(ANGL)=2062.793 | | E(DIHE)=1538.080 E(IMPR)=228.890 E(VDW )=398.735 E(ELEC)=-15231.091 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=29.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=512.207 E(kin)=50.087 temperature=3.507 | | Etotal =509.829 grad(E)=0.750 E(BOND)=87.090 E(ANGL)=49.629 | | E(DIHE)=76.432 E(IMPR)=15.353 E(VDW )=106.619 E(ELEC)=348.672 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=6.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1809.260 E(kin)=7134.174 temperature=499.559 | | Etotal =-8943.433 grad(E)=35.028 E(BOND)=2251.983 E(ANGL)=2036.316 | | E(DIHE)=1488.016 E(IMPR)=229.633 E(VDW )=382.413 E(ELEC)=-15378.124 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=39.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.528 E(kin)=7125.552 temperature=498.955 | | Etotal =-9017.080 grad(E)=34.927 E(BOND)=2191.514 E(ANGL)=2021.528 | | E(DIHE)=1473.729 E(IMPR)=233.872 E(VDW )=273.098 E(ELEC)=-15255.387 | | E(HARM)=0.000 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=29.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.947 E(kin)=33.129 temperature=2.320 | | Etotal =64.407 grad(E)=0.227 E(BOND)=32.959 E(ANGL)=34.601 | | E(DIHE)=6.394 E(IMPR)=4.635 E(VDW )=72.320 E(ELEC)=55.553 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=3.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1556.051 E(kin)=7146.619 temperature=500.430 | | Etotal =-8702.670 grad(E)=35.624 E(BOND)=2262.445 E(ANGL)=2061.264 | | E(DIHE)=1535.696 E(IMPR)=229.074 E(VDW )=394.082 E(ELEC)=-15231.991 | | E(HARM)=0.000 E(CDIH)=17.243 E(NCS )=0.000 E(NOE )=29.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=507.019 E(kin)=49.735 temperature=3.483 | | Etotal =504.236 grad(E)=0.750 E(BOND)=86.819 E(ANGL)=49.768 | | E(DIHE)=75.991 E(IMPR)=15.121 E(VDW )=108.182 E(ELEC)=342.352 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=6.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1814.599 E(kin)=7169.098 temperature=502.004 | | Etotal =-8983.697 grad(E)=35.181 E(BOND)=2182.621 E(ANGL)=2032.339 | | E(DIHE)=1494.997 E(IMPR)=235.168 E(VDW )=150.717 E(ELEC)=-15126.460 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=31.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.422 E(kin)=7142.016 temperature=500.108 | | Etotal =-8966.437 grad(E)=35.058 E(BOND)=2194.633 E(ANGL)=2051.039 | | E(DIHE)=1494.311 E(IMPR)=232.847 E(VDW )=286.541 E(ELEC)=-15273.539 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=33.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.717 E(kin)=42.942 temperature=3.007 | | Etotal =49.374 grad(E)=0.188 E(BOND)=35.184 E(ANGL)=33.068 | | E(DIHE)=10.499 E(IMPR)=7.916 E(VDW )=62.035 E(ELEC)=65.781 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1565.636 E(kin)=7146.455 temperature=500.419 | | Etotal =-8712.091 grad(E)=35.603 E(BOND)=2260.024 E(ANGL)=2060.899 | | E(DIHE)=1534.218 E(IMPR)=229.209 E(VDW )=390.241 E(ELEC)=-15233.475 | | E(HARM)=0.000 E(CDIH)=17.147 E(NCS )=0.000 E(NOE )=29.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=500.403 E(kin)=49.516 temperature=3.467 | | Etotal =497.651 grad(E)=0.745 E(BOND)=86.434 E(ANGL)=49.306 | | E(DIHE)=75.042 E(IMPR)=14.940 E(VDW )=108.725 E(ELEC)=336.501 | | E(HARM)=0.000 E(CDIH)=5.097 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 | ------------------------------------------------------------------------------- NBONDS: found 569576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1882.059 E(kin)=7163.682 temperature=501.625 | | Etotal =-9045.741 grad(E)=35.219 E(BOND)=2249.510 E(ANGL)=2009.059 | | E(DIHE)=1488.272 E(IMPR)=234.337 E(VDW )=273.747 E(ELEC)=-15341.301 | | E(HARM)=0.000 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=24.016 | | 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)=-1874.762 E(kin)=7148.402 temperature=500.555 | | Etotal =-9023.164 grad(E)=34.969 E(BOND)=2190.162 E(ANGL)=2041.606 | | E(DIHE)=1491.339 E(IMPR)=231.978 E(VDW )=160.406 E(ELEC)=-15182.635 | | E(HARM)=0.000 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=29.642 | | 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)=23.132 E(kin)=40.588 temperature=2.842 | | Etotal =41.226 grad(E)=0.288 E(BOND)=36.054 E(ANGL)=32.285 | | E(DIHE)=8.040 E(IMPR)=6.775 E(VDW )=52.830 E(ELEC)=71.671 | | E(HARM)=0.000 E(CDIH)=3.984 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1576.295 E(kin)=7146.522 temperature=500.423 | | Etotal =-8722.817 grad(E)=35.582 E(BOND)=2257.615 E(ANGL)=2060.234 | | E(DIHE)=1532.740 E(IMPR)=229.305 E(VDW )=382.316 E(ELEC)=-15231.721 | | E(HARM)=0.000 E(CDIH)=17.050 E(NCS )=0.000 E(NOE )=29.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=494.943 E(kin)=49.236 temperature=3.448 | | Etotal =492.339 grad(E)=0.743 E(BOND)=86.143 E(ANGL)=48.944 | | E(DIHE)=74.166 E(IMPR)=14.743 E(VDW )=115.188 E(ELEC)=331.046 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1775.612 E(kin)=7187.060 temperature=503.262 | | Etotal =-8962.673 grad(E)=35.125 E(BOND)=2176.316 E(ANGL)=2009.298 | | E(DIHE)=1504.836 E(IMPR)=211.995 E(VDW )=239.856 E(ELEC)=-15142.590 | | E(HARM)=0.000 E(CDIH)=19.839 E(NCS )=0.000 E(NOE )=17.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.527 E(kin)=7127.558 temperature=499.096 | | Etotal =-8951.086 grad(E)=35.096 E(BOND)=2199.659 E(ANGL)=2037.813 | | E(DIHE)=1498.675 E(IMPR)=226.670 E(VDW )=270.265 E(ELEC)=-15224.174 | | E(HARM)=0.000 E(CDIH)=13.886 E(NCS )=0.000 E(NOE )=26.119 | | 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 50 steps ----------------------- | E(kin)+E(total)=72.691 E(kin)=54.607 temperature=3.824 | | Etotal =85.770 grad(E)=0.314 E(BOND)=36.801 E(ANGL)=41.736 | | E(DIHE)=7.999 E(IMPR)=6.413 E(VDW )=19.653 E(ELEC)=55.995 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1584.536 E(kin)=7145.890 temperature=500.379 | | Etotal =-8730.426 grad(E)=35.565 E(BOND)=2255.683 E(ANGL)=2059.486 | | E(DIHE)=1531.604 E(IMPR)=229.217 E(VDW )=378.581 E(ELEC)=-15231.470 | | E(HARM)=0.000 E(CDIH)=16.945 E(NCS )=0.000 E(NOE )=29.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=488.824 E(kin)=49.542 temperature=3.469 | | Etotal =486.047 grad(E)=0.738 E(BOND)=85.596 E(ANGL)=48.887 | | E(DIHE)=73.190 E(IMPR)=14.550 E(VDW )=115.081 E(ELEC)=325.646 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=6.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1813.826 E(kin)=7041.880 temperature=493.096 | | Etotal =-8855.706 grad(E)=35.618 E(BOND)=2255.199 E(ANGL)=2070.508 | | E(DIHE)=1476.611 E(IMPR)=202.462 E(VDW )=235.540 E(ELEC)=-15130.260 | | E(HARM)=0.000 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=20.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1843.938 E(kin)=7143.237 temperature=500.193 | | Etotal =-8987.175 grad(E)=35.100 E(BOND)=2208.564 E(ANGL)=2029.039 | | E(DIHE)=1484.629 E(IMPR)=217.740 E(VDW )=212.225 E(ELEC)=-15176.669 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=22.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.820 E(kin)=54.489 temperature=3.815 | | Etotal =66.488 grad(E)=0.378 E(BOND)=34.363 E(ANGL)=38.172 | | E(DIHE)=9.048 E(IMPR)=7.455 E(VDW )=17.646 E(ELEC)=61.481 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1592.904 E(kin)=7145.804 temperature=500.373 | | Etotal =-8738.708 grad(E)=35.550 E(BOND)=2254.163 E(ANGL)=2058.504 | | E(DIHE)=1530.089 E(IMPR)=228.847 E(VDW )=373.215 E(ELEC)=-15229.702 | | E(HARM)=0.000 E(CDIH)=16.885 E(NCS )=0.000 E(NOE )=29.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=483.121 E(kin)=49.711 temperature=3.481 | | Etotal =480.439 grad(E)=0.734 E(BOND)=84.839 E(ANGL)=48.875 | | E(DIHE)=72.495 E(IMPR)=14.518 E(VDW )=117.006 E(ELEC)=320.687 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=6.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1872.567 E(kin)=7100.010 temperature=497.167 | | Etotal =-8972.577 grad(E)=35.085 E(BOND)=2136.415 E(ANGL)=2103.984 | | E(DIHE)=1494.238 E(IMPR)=213.361 E(VDW )=165.356 E(ELEC)=-15132.651 | | E(HARM)=0.000 E(CDIH)=13.686 E(NCS )=0.000 E(NOE )=33.034 | | 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)=-1819.242 E(kin)=7148.087 temperature=500.533 | | Etotal =-8967.329 grad(E)=35.176 E(BOND)=2203.391 E(ANGL)=2031.340 | | E(DIHE)=1453.394 E(IMPR)=213.540 E(VDW )=191.243 E(ELEC)=-15101.785 | | E(HARM)=0.000 E(CDIH)=15.144 E(NCS )=0.000 E(NOE )=26.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.553 E(kin)=55.658 temperature=3.897 | | Etotal =66.466 grad(E)=0.393 E(BOND)=40.208 E(ANGL)=36.960 | | E(DIHE)=16.896 E(IMPR)=8.191 E(VDW )=44.806 E(ELEC)=34.605 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1599.977 E(kin)=7145.876 temperature=500.378 | | Etotal =-8745.853 grad(E)=35.539 E(BOND)=2252.576 E(ANGL)=2057.655 | | E(DIHE)=1527.692 E(IMPR)=228.368 E(VDW )=367.528 E(ELEC)=-15225.705 | | E(HARM)=0.000 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=29.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=477.189 E(kin)=49.909 temperature=3.495 | | Etotal =474.688 grad(E)=0.728 E(BOND)=84.269 E(ANGL)=48.777 | | E(DIHE)=72.652 E(IMPR)=14.608 E(VDW )=119.698 E(ELEC)=316.479 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1665.123 E(kin)=7064.060 temperature=494.649 | | Etotal =-8729.183 grad(E)=35.448 E(BOND)=2213.310 E(ANGL)=2085.798 | | E(DIHE)=1493.406 E(IMPR)=228.846 E(VDW )=158.188 E(ELEC)=-14952.157 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=27.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.847 E(kin)=7114.563 temperature=498.186 | | Etotal =-8885.410 grad(E)=35.252 E(BOND)=2198.445 E(ANGL)=2041.599 | | E(DIHE)=1481.728 E(IMPR)=220.847 E(VDW )=181.212 E(ELEC)=-15054.276 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=29.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.505 E(kin)=40.123 temperature=2.810 | | Etotal =82.156 grad(E)=0.228 E(BOND)=36.673 E(ANGL)=39.844 | | E(DIHE)=11.560 E(IMPR)=8.165 E(VDW )=30.496 E(ELEC)=54.514 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1605.155 E(kin)=7144.927 temperature=500.312 | | Etotal =-8750.082 grad(E)=35.530 E(BOND)=2250.936 E(ANGL)=2057.169 | | E(DIHE)=1526.299 E(IMPR)=228.140 E(VDW )=361.882 E(ELEC)=-15220.510 | | E(HARM)=0.000 E(CDIH)=16.803 E(NCS )=0.000 E(NOE )=29.199 | | 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 1650 steps ----------------------- | E(kin)+E(total)=470.971 E(kin)=49.930 temperature=3.496 | | Etotal =468.270 grad(E)=0.720 E(BOND)=83.744 E(ANGL)=48.608 | | E(DIHE)=72.003 E(IMPR)=14.512 E(VDW )=122.236 E(ELEC)=313.173 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=6.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1670.142 E(kin)=7167.782 temperature=501.912 | | Etotal =-8837.925 grad(E)=35.351 E(BOND)=2224.275 E(ANGL)=1990.679 | | E(DIHE)=1443.661 E(IMPR)=233.195 E(VDW )=138.643 E(ELEC)=-14928.081 | | E(HARM)=0.000 E(CDIH)=19.651 E(NCS )=0.000 E(NOE )=40.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1658.322 E(kin)=7144.172 temperature=500.259 | | Etotal =-8802.494 grad(E)=35.380 E(BOND)=2208.840 E(ANGL)=2040.527 | | E(DIHE)=1468.369 E(IMPR)=222.042 E(VDW )=155.635 E(ELEC)=-14947.550 | | E(HARM)=0.000 E(CDIH)=17.736 E(NCS )=0.000 E(NOE )=31.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.689 E(kin)=43.234 temperature=3.027 | | Etotal =50.816 grad(E)=0.243 E(BOND)=28.536 E(ANGL)=32.831 | | E(DIHE)=17.980 E(IMPR)=9.467 E(VDW )=19.414 E(ELEC)=24.054 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=6.859 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1606.719 E(kin)=7144.905 temperature=500.310 | | Etotal =-8751.623 grad(E)=35.526 E(BOND)=2249.698 E(ANGL)=2056.679 | | E(DIHE)=1524.595 E(IMPR)=227.961 E(VDW )=355.816 E(ELEC)=-15212.482 | | E(HARM)=0.000 E(CDIH)=16.830 E(NCS )=0.000 E(NOE )=29.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=464.112 E(kin)=49.746 temperature=3.483 | | Etotal =461.500 grad(E)=0.711 E(BOND)=82.953 E(ANGL)=48.300 | | E(DIHE)=71.675 E(IMPR)=14.426 E(VDW )=125.410 E(ELEC)=311.988 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1591.708 E(kin)=7064.572 temperature=494.685 | | Etotal =-8656.280 grad(E)=35.682 E(BOND)=2276.847 E(ANGL)=2065.554 | | E(DIHE)=1477.820 E(IMPR)=220.123 E(VDW )=167.154 E(ELEC)=-14903.624 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=29.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.269 E(kin)=7128.614 temperature=499.170 | | Etotal =-8770.883 grad(E)=35.372 E(BOND)=2211.902 E(ANGL)=2032.990 | | E(DIHE)=1469.052 E(IMPR)=227.846 E(VDW )=163.221 E(ELEC)=-14926.060 | | E(HARM)=0.000 E(CDIH)=17.389 E(NCS )=0.000 E(NOE )=32.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.024 E(kin)=44.720 temperature=3.131 | | Etotal =58.010 grad(E)=0.226 E(BOND)=32.459 E(ANGL)=30.987 | | E(DIHE)=14.198 E(IMPR)=7.534 E(VDW )=20.489 E(ELEC)=32.307 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1607.735 E(kin)=7144.439 temperature=500.278 | | Etotal =-8752.174 grad(E)=35.521 E(BOND)=2248.618 E(ANGL)=2056.003 | | E(DIHE)=1523.008 E(IMPR)=227.958 E(VDW )=350.313 E(ELEC)=-15204.298 | | E(HARM)=0.000 E(CDIH)=16.846 E(NCS )=0.000 E(NOE )=29.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=457.517 E(kin)=49.684 temperature=3.479 | | Etotal =454.976 grad(E)=0.702 E(BOND)=82.185 E(ANGL)=48.055 | | E(DIHE)=71.287 E(IMPR)=14.275 E(VDW )=127.749 E(ELEC)=311.227 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1701.949 E(kin)=7178.482 temperature=502.661 | | Etotal =-8880.431 grad(E)=35.262 E(BOND)=2200.589 E(ANGL)=2019.478 | | E(DIHE)=1489.456 E(IMPR)=224.609 E(VDW )=278.650 E(ELEC)=-15145.059 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=38.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1645.075 E(kin)=7156.422 temperature=501.117 | | Etotal =-8801.497 grad(E)=35.330 E(BOND)=2218.761 E(ANGL)=2055.535 | | E(DIHE)=1497.104 E(IMPR)=220.366 E(VDW )=275.870 E(ELEC)=-15107.606 | | E(HARM)=0.000 E(CDIH)=14.664 E(NCS )=0.000 E(NOE )=23.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.283 E(kin)=36.099 temperature=2.528 | | Etotal =48.839 grad(E)=0.277 E(BOND)=47.513 E(ANGL)=30.031 | | E(DIHE)=11.584 E(IMPR)=9.131 E(VDW )=47.174 E(ELEC)=74.094 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1608.772 E(kin)=7144.772 temperature=500.301 | | Etotal =-8753.544 grad(E)=35.516 E(BOND)=2247.788 E(ANGL)=2055.990 | | E(DIHE)=1522.289 E(IMPR)=227.747 E(VDW )=348.245 E(ELEC)=-15201.612 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=29.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=451.196 E(kin)=49.397 temperature=3.459 | | Etotal =448.760 grad(E)=0.695 E(BOND)=81.569 E(ANGL)=47.646 | | E(DIHE)=70.445 E(IMPR)=14.212 E(VDW )=126.799 E(ELEC)=307.533 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=6.479 | | 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 565158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1758.789 E(kin)=7116.371 temperature=498.312 | | Etotal =-8875.159 grad(E)=34.857 E(BOND)=2128.225 E(ANGL)=2051.800 | | E(DIHE)=1441.711 E(IMPR)=231.661 E(VDW )=257.679 E(ELEC)=-15028.502 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=25.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.260 E(kin)=7144.413 temperature=500.276 | | Etotal =-8914.673 grad(E)=35.164 E(BOND)=2199.534 E(ANGL)=2021.542 | | E(DIHE)=1459.731 E(IMPR)=226.936 E(VDW )=287.164 E(ELEC)=-15152.655 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=29.879 | | 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)=20.014 E(kin)=36.751 temperature=2.573 | | Etotal =34.748 grad(E)=0.212 E(BOND)=38.134 E(ANGL)=26.275 | | E(DIHE)=15.262 E(IMPR)=3.393 E(VDW )=21.763 E(ELEC)=45.946 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1613.136 E(kin)=7144.762 temperature=500.300 | | Etotal =-8757.899 grad(E)=35.506 E(BOND)=2246.484 E(ANGL)=2055.059 | | E(DIHE)=1520.598 E(IMPR)=227.725 E(VDW )=346.595 E(ELEC)=-15200.289 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=29.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=445.839 E(kin)=49.098 temperature=3.438 | | Etotal =443.461 grad(E)=0.689 E(BOND)=81.082 E(ANGL)=47.525 | | E(DIHE)=70.268 E(IMPR)=14.031 E(VDW )=125.516 E(ELEC)=303.547 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1688.761 E(kin)=7173.841 temperature=502.336 | | Etotal =-8862.601 grad(E)=35.150 E(BOND)=2105.538 E(ANGL)=2022.157 | | E(DIHE)=1459.017 E(IMPR)=225.054 E(VDW )=143.717 E(ELEC)=-14882.088 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=45.674 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1753.480 E(kin)=7135.115 temperature=499.625 | | Etotal =-8888.595 grad(E)=35.115 E(BOND)=2197.712 E(ANGL)=1985.802 | | E(DIHE)=1449.335 E(IMPR)=221.504 E(VDW )=230.621 E(ELEC)=-15021.125 | | E(HARM)=0.000 E(CDIH)=17.562 E(NCS )=0.000 E(NOE )=29.994 | | 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)=48.296 E(kin)=57.203 temperature=4.006 | | Etotal =72.983 grad(E)=0.275 E(BOND)=47.562 E(ANGL)=34.218 | | E(DIHE)=8.982 E(IMPR)=5.405 E(VDW )=49.722 E(ELEC)=91.672 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=6.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1616.830 E(kin)=7144.508 temperature=500.283 | | Etotal =-8761.338 grad(E)=35.496 E(BOND)=2245.201 E(ANGL)=2053.236 | | E(DIHE)=1518.723 E(IMPR)=227.561 E(VDW )=343.543 E(ELEC)=-15195.574 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=29.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=440.576 E(kin)=49.352 temperature=3.456 | | Etotal =438.247 grad(E)=0.684 E(BOND)=80.757 E(ANGL)=48.507 | | E(DIHE)=70.285 E(IMPR)=13.908 E(VDW )=125.497 E(ELEC)=301.263 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=6.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1669.868 E(kin)=7119.005 temperature=498.497 | | Etotal =-8788.873 grad(E)=35.437 E(BOND)=2188.869 E(ANGL)=2071.435 | | E(DIHE)=1453.156 E(IMPR)=231.166 E(VDW )=210.955 E(ELEC)=-14976.135 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=20.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.087 E(kin)=7137.064 temperature=499.761 | | Etotal =-8847.151 grad(E)=35.183 E(BOND)=2213.462 E(ANGL)=1993.465 | | E(DIHE)=1458.644 E(IMPR)=225.129 E(VDW )=170.935 E(ELEC)=-14958.918 | | E(HARM)=0.000 E(CDIH)=16.617 E(NCS )=0.000 E(NOE )=33.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.004 E(kin)=38.607 temperature=2.703 | | Etotal =41.750 grad(E)=0.184 E(BOND)=36.814 E(ANGL)=41.140 | | E(DIHE)=10.551 E(IMPR)=7.428 E(VDW )=44.556 E(ELEC)=49.515 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=6.086 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1619.221 E(kin)=7144.318 temperature=500.269 | | Etotal =-8763.538 grad(E)=35.488 E(BOND)=2244.387 E(ANGL)=2051.703 | | E(DIHE)=1517.182 E(IMPR)=227.499 E(VDW )=339.117 E(ELEC)=-15189.506 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=29.370 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=435.151 E(kin)=49.120 temperature=3.440 | | Etotal =432.856 grad(E)=0.677 E(BOND)=80.090 E(ANGL)=49.247 | | E(DIHE)=70.045 E(IMPR)=13.786 E(VDW )=127.047 E(ELEC)=299.824 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1635.281 E(kin)=7200.812 temperature=504.225 | | Etotal =-8836.093 grad(E)=34.832 E(BOND)=2174.074 E(ANGL)=1958.765 | | E(DIHE)=1460.212 E(IMPR)=214.160 E(VDW )=253.391 E(ELEC)=-14940.202 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1682.166 E(kin)=7136.571 temperature=499.727 | | Etotal =-8818.737 grad(E)=35.287 E(BOND)=2209.416 E(ANGL)=2040.510 | | E(DIHE)=1445.793 E(IMPR)=229.056 E(VDW )=189.434 E(ELEC)=-14975.999 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=27.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.471 E(kin)=41.651 temperature=2.917 | | Etotal =47.673 grad(E)=0.209 E(BOND)=43.584 E(ANGL)=33.431 | | E(DIHE)=9.153 E(IMPR)=11.091 E(VDW )=45.014 E(ELEC)=38.059 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=5.183 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1620.794 E(kin)=7144.124 temperature=500.256 | | Etotal =-8764.918 grad(E)=35.483 E(BOND)=2243.513 E(ANGL)=2051.424 | | E(DIHE)=1515.398 E(IMPR)=227.538 E(VDW )=335.375 E(ELEC)=-15184.168 | | E(HARM)=0.000 E(CDIH)=16.685 E(NCS )=0.000 E(NOE )=29.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=429.807 E(kin)=48.962 temperature=3.428 | | Etotal =427.565 grad(E)=0.670 E(BOND)=79.570 E(ANGL)=48.945 | | E(DIHE)=70.071 E(IMPR)=13.727 E(VDW )=127.805 E(ELEC)=297.984 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=6.478 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.01082 -0.03120 -0.00944 ang. mom. [amu A/ps] :-159012.36111 -15914.57493 181609.80746 kin. ener. [Kcal/mol] : 0.33778 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 565487 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)=-593.927 E(kin)=7168.477 temperature=501.961 | | Etotal =-7762.403 grad(E)=34.374 E(BOND)=2135.457 E(ANGL)=2011.932 | | E(DIHE)=2433.687 E(IMPR)=299.824 E(VDW )=253.391 E(ELEC)=-14940.202 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-751.480 E(kin)=7216.985 temperature=505.358 | | Etotal =-7968.464 grad(E)=35.100 E(BOND)=2165.258 E(ANGL)=2072.677 | | E(DIHE)=2291.024 E(IMPR)=255.198 E(VDW )=104.316 E(ELEC)=-14908.320 | | E(HARM)=0.000 E(CDIH)=19.196 E(NCS )=0.000 E(NOE )=32.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-623.165 E(kin)=7163.432 temperature=501.608 | | Etotal =-7786.598 grad(E)=35.513 E(BOND)=2217.116 E(ANGL)=2098.791 | | E(DIHE)=2321.378 E(IMPR)=268.610 E(VDW )=210.883 E(ELEC)=-14950.621 | | E(HARM)=0.000 E(CDIH)=19.134 E(NCS )=0.000 E(NOE )=28.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.853 E(kin)=62.232 temperature=4.358 | | Etotal =104.915 grad(E)=0.538 E(BOND)=44.524 E(ANGL)=39.555 | | E(DIHE)=40.595 E(IMPR)=13.748 E(VDW )=45.708 E(ELEC)=41.168 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-722.724 E(kin)=7200.041 temperature=504.171 | | Etotal =-7922.766 grad(E)=34.980 E(BOND)=2167.438 E(ANGL)=2052.317 | | E(DIHE)=2310.855 E(IMPR)=289.633 E(VDW )=146.486 E(ELEC)=-14933.476 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=30.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-755.572 E(kin)=7136.572 temperature=499.727 | | Etotal =-7892.143 grad(E)=35.330 E(BOND)=2195.160 E(ANGL)=2081.742 | | E(DIHE)=2297.733 E(IMPR)=277.328 E(VDW )=125.872 E(ELEC)=-14922.866 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=36.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.118 E(kin)=36.124 temperature=2.530 | | Etotal =39.528 grad(E)=0.220 E(BOND)=41.376 E(ANGL)=36.101 | | E(DIHE)=7.828 E(IMPR)=10.291 E(VDW )=32.809 E(ELEC)=40.926 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-689.369 E(kin)=7150.002 temperature=500.667 | | Etotal =-7839.370 grad(E)=35.421 E(BOND)=2206.138 E(ANGL)=2090.266 | | E(DIHE)=2309.555 E(IMPR)=272.969 E(VDW )=168.378 E(ELEC)=-14936.744 | | E(HARM)=0.000 E(CDIH)=17.869 E(NCS )=0.000 E(NOE )=32.198 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=84.540 E(kin)=52.624 temperature=3.685 | | Etotal =95.236 grad(E)=0.421 E(BOND)=44.358 E(ANGL)=38.815 | | E(DIHE)=31.534 E(IMPR)=12.901 E(VDW )=58.220 E(ELEC)=43.330 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=6.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-838.141 E(kin)=7192.979 temperature=503.677 | | Etotal =-8031.120 grad(E)=34.931 E(BOND)=2216.186 E(ANGL)=1970.966 | | E(DIHE)=2313.714 E(IMPR)=260.153 E(VDW )=335.467 E(ELEC)=-15180.784 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=39.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-769.204 E(kin)=7154.812 temperature=501.004 | | Etotal =-7924.015 grad(E)=35.297 E(BOND)=2203.343 E(ANGL)=2045.730 | | E(DIHE)=2317.033 E(IMPR)=266.945 E(VDW )=243.907 E(ELEC)=-15058.992 | | E(HARM)=0.000 E(CDIH)=18.006 E(NCS )=0.000 E(NOE )=40.013 | | 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)=35.421 E(kin)=39.170 temperature=2.743 | | Etotal =55.001 grad(E)=0.218 E(BOND)=41.612 E(ANGL)=43.596 | | E(DIHE)=9.691 E(IMPR)=7.987 E(VDW )=59.799 E(ELEC)=55.703 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-715.980 E(kin)=7151.605 temperature=500.779 | | Etotal =-7867.585 grad(E)=35.380 E(BOND)=2205.206 E(ANGL)=2075.421 | | E(DIHE)=2312.048 E(IMPR)=270.961 E(VDW )=193.554 E(ELEC)=-14977.493 | | E(HARM)=0.000 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=34.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.236 E(kin)=48.608 temperature=3.404 | | Etotal =92.990 grad(E)=0.371 E(BOND)=43.482 E(ANGL)=45.593 | | E(DIHE)=26.583 E(IMPR)=11.845 E(VDW )=68.698 E(ELEC)=74.880 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-907.135 E(kin)=7136.694 temperature=499.735 | | Etotal =-8043.829 grad(E)=35.309 E(BOND)=2229.420 E(ANGL)=2050.111 | | E(DIHE)=2294.703 E(IMPR)=250.368 E(VDW )=262.641 E(ELEC)=-15178.083 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=31.577 | | 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)=-899.134 E(kin)=7147.778 temperature=500.511 | | Etotal =-8046.913 grad(E)=35.098 E(BOND)=2185.899 E(ANGL)=2057.967 | | E(DIHE)=2307.991 E(IMPR)=250.919 E(VDW )=249.417 E(ELEC)=-15143.021 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=30.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.581 E(kin)=40.771 temperature=2.855 | | Etotal =43.116 grad(E)=0.322 E(BOND)=33.141 E(ANGL)=30.095 | | E(DIHE)=9.691 E(IMPR)=15.912 E(VDW )=53.931 E(ELEC)=71.475 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-761.769 E(kin)=7150.648 temperature=500.712 | | Etotal =-7912.417 grad(E)=35.310 E(BOND)=2200.380 E(ANGL)=2071.057 | | E(DIHE)=2311.034 E(IMPR)=265.950 E(VDW )=207.520 E(ELEC)=-15018.875 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=33.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.784 E(kin)=46.801 temperature=3.277 | | Etotal =113.929 grad(E)=0.379 E(BOND)=41.982 E(ANGL)=42.926 | | E(DIHE)=23.591 E(IMPR)=15.615 E(VDW )=69.655 E(ELEC)=103.052 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.02033 0.07024 -0.05239 ang. mom. [amu A/ps] : -80568.92666 -6436.88325-286215.14139 kin. ener. [Kcal/mol] : 2.31621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-1175.587 E(kin)=6747.764 temperature=472.501 | | Etotal =-7923.351 grad(E)=34.845 E(BOND)=2189.614 E(ANGL)=2110.248 | | E(DIHE)=2294.703 E(IMPR)=350.515 E(VDW )=262.641 E(ELEC)=-15178.083 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=31.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1521.883 E(kin)=6807.645 temperature=476.694 | | Etotal =-8329.528 grad(E)=33.980 E(BOND)=2093.681 E(ANGL)=1975.028 | | E(DIHE)=2296.433 E(IMPR)=319.745 E(VDW )=273.835 E(ELEC)=-15342.238 | | E(HARM)=0.000 E(CDIH)=21.508 E(NCS )=0.000 E(NOE )=32.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1422.787 E(kin)=6825.881 temperature=477.971 | | Etotal =-8248.668 grad(E)=34.346 E(BOND)=2139.655 E(ANGL)=1989.555 | | E(DIHE)=2300.353 E(IMPR)=315.805 E(VDW )=206.900 E(ELEC)=-15242.199 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=26.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.697 E(kin)=59.787 temperature=4.187 | | Etotal =115.817 grad(E)=0.252 E(BOND)=43.331 E(ANGL)=49.264 | | E(DIHE)=8.695 E(IMPR)=11.293 E(VDW )=37.695 E(ELEC)=66.323 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=4.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1643.465 E(kin)=6785.093 temperature=475.115 | | Etotal =-8428.558 grad(E)=34.433 E(BOND)=2066.195 E(ANGL)=1961.510 | | E(DIHE)=2299.547 E(IMPR)=283.182 E(VDW )=246.831 E(ELEC)=-15331.323 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=31.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.695 E(kin)=6800.265 temperature=476.177 | | Etotal =-8426.960 grad(E)=34.124 E(BOND)=2128.512 E(ANGL)=1920.388 | | E(DIHE)=2301.196 E(IMPR)=300.518 E(VDW )=303.805 E(ELEC)=-15428.970 | | E(HARM)=0.000 E(CDIH)=16.322 E(NCS )=0.000 E(NOE )=31.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.928 E(kin)=61.453 temperature=4.303 | | Etotal =84.664 grad(E)=0.391 E(BOND)=50.733 E(ANGL)=39.933 | | E(DIHE)=3.563 E(IMPR)=12.872 E(VDW )=28.807 E(ELEC)=75.657 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1524.741 E(kin)=6813.073 temperature=477.074 | | Etotal =-8337.814 grad(E)=34.235 E(BOND)=2134.083 E(ANGL)=1954.972 | | E(DIHE)=2300.775 E(IMPR)=308.162 E(VDW )=255.352 E(ELEC)=-15335.584 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=28.835 | | 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)=148.295 E(kin)=61.964 temperature=4.339 | | Etotal =135.047 grad(E)=0.347 E(BOND)=47.505 E(ANGL)=56.629 | | E(DIHE)=6.658 E(IMPR)=14.319 E(VDW )=58.933 E(ELEC)=117.397 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1579.380 E(kin)=6731.686 temperature=471.375 | | Etotal =-8311.065 grad(E)=34.381 E(BOND)=2118.497 E(ANGL)=2013.860 | | E(DIHE)=2309.359 E(IMPR)=301.903 E(VDW )=285.660 E(ELEC)=-15385.004 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=28.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1599.534 E(kin)=6773.843 temperature=474.327 | | Etotal =-8373.377 grad(E)=34.166 E(BOND)=2132.104 E(ANGL)=1941.802 | | E(DIHE)=2283.101 E(IMPR)=298.989 E(VDW )=285.208 E(ELEC)=-15356.011 | | E(HARM)=0.000 E(CDIH)=15.453 E(NCS )=0.000 E(NOE )=25.976 | | 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)=28.749 E(kin)=43.314 temperature=3.033 | | Etotal =45.114 grad(E)=0.180 E(BOND)=35.047 E(ANGL)=30.916 | | E(DIHE)=11.070 E(IMPR)=9.117 E(VDW )=36.013 E(ELEC)=45.646 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=1.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1549.672 E(kin)=6799.997 temperature=476.159 | | Etotal =-8349.669 grad(E)=34.212 E(BOND)=2133.424 E(ANGL)=1950.582 | | E(DIHE)=2294.883 E(IMPR)=305.104 E(VDW )=265.304 E(ELEC)=-15342.393 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=27.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.199 E(kin)=59.389 temperature=4.159 | | Etotal =114.534 grad(E)=0.304 E(BOND)=43.759 E(ANGL)=49.950 | | E(DIHE)=11.825 E(IMPR)=13.531 E(VDW )=54.275 E(ELEC)=99.877 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1542.106 E(kin)=6770.389 temperature=474.085 | | Etotal =-8312.496 grad(E)=34.212 E(BOND)=2134.622 E(ANGL)=1975.038 | | E(DIHE)=2273.024 E(IMPR)=311.906 E(VDW )=260.617 E(ELEC)=-15323.157 | | E(HARM)=0.000 E(CDIH)=24.884 E(NCS )=0.000 E(NOE )=30.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.296 E(kin)=6779.939 temperature=474.754 | | Etotal =-8320.236 grad(E)=34.202 E(BOND)=2135.287 E(ANGL)=1949.165 | | E(DIHE)=2286.005 E(IMPR)=307.426 E(VDW )=246.348 E(ELEC)=-15291.693 | | E(HARM)=0.000 E(CDIH)=17.728 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)=16.885 E(kin)=38.980 temperature=2.730 | | Etotal =38.117 grad(E)=0.230 E(BOND)=39.797 E(ANGL)=33.109 | | E(DIHE)=12.177 E(IMPR)=5.188 E(VDW )=31.153 E(ELEC)=51.789 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1547.328 E(kin)=6794.982 temperature=475.808 | | Etotal =-8342.310 grad(E)=34.209 E(BOND)=2133.889 E(ANGL)=1950.228 | | E(DIHE)=2292.664 E(IMPR)=305.685 E(VDW )=260.565 E(ELEC)=-15329.718 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=28.286 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.555 E(kin)=55.683 temperature=3.899 | | Etotal =101.804 grad(E)=0.287 E(BOND)=42.810 E(ANGL)=46.321 | | E(DIHE)=12.519 E(IMPR)=12.044 E(VDW )=50.193 E(ELEC)=92.919 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.00233 0.02605 -0.00799 ang. mom. [amu A/ps] : -16895.83173 83131.97156-131958.89714 kin. ener. [Kcal/mol] : 0.21411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-1710.382 E(kin)=6459.301 temperature=452.302 | | Etotal =-8169.683 grad(E)=33.785 E(BOND)=2092.580 E(ANGL)=2035.130 | | E(DIHE)=2273.024 E(IMPR)=436.669 E(VDW )=260.617 E(ELEC)=-15323.157 | | E(HARM)=0.000 E(CDIH)=24.884 E(NCS )=0.000 E(NOE )=30.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2097.791 E(kin)=6473.842 temperature=453.320 | | Etotal =-8571.633 grad(E)=33.305 E(BOND)=2036.778 E(ANGL)=1878.542 | | E(DIHE)=2277.142 E(IMPR)=341.375 E(VDW )=266.803 E(ELEC)=-15419.658 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=32.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1938.303 E(kin)=6474.894 temperature=453.394 | | Etotal =-8413.197 grad(E)=33.701 E(BOND)=2108.109 E(ANGL)=1905.021 | | E(DIHE)=2275.015 E(IMPR)=362.155 E(VDW )=235.939 E(ELEC)=-15343.093 | | E(HARM)=0.000 E(CDIH)=14.564 E(NCS )=0.000 E(NOE )=29.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.286 E(kin)=35.611 temperature=2.494 | | Etotal =105.425 grad(E)=0.242 E(BOND)=39.731 E(ANGL)=56.982 | | E(DIHE)=10.139 E(IMPR)=24.624 E(VDW )=17.367 E(ELEC)=47.854 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=5.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2259.331 E(kin)=6424.726 temperature=449.881 | | Etotal =-8684.057 grad(E)=33.427 E(BOND)=2074.620 E(ANGL)=1817.563 | | E(DIHE)=2290.206 E(IMPR)=334.648 E(VDW )=377.743 E(ELEC)=-15629.973 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=38.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2219.040 E(kin)=6445.159 temperature=451.312 | | Etotal =-8664.199 grad(E)=33.336 E(BOND)=2083.940 E(ANGL)=1845.535 | | E(DIHE)=2274.894 E(IMPR)=325.070 E(VDW )=312.956 E(ELEC)=-15551.795 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=30.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.126 E(kin)=42.887 temperature=3.003 | | Etotal =54.659 grad(E)=0.177 E(BOND)=34.543 E(ANGL)=30.936 | | E(DIHE)=9.280 E(IMPR)=7.048 E(VDW )=51.060 E(ELEC)=65.892 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2078.671 E(kin)=6460.027 temperature=452.353 | | Etotal =-8538.698 grad(E)=33.519 E(BOND)=2096.025 E(ANGL)=1875.278 | | E(DIHE)=2274.954 E(IMPR)=343.613 E(VDW )=274.447 E(ELEC)=-15447.444 | | E(HARM)=0.000 E(CDIH)=14.835 E(NCS )=0.000 E(NOE )=29.594 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.633 E(kin)=42.128 temperature=2.950 | | Etotal =151.002 grad(E)=0.280 E(BOND)=39.140 E(ANGL)=54.650 | | E(DIHE)=9.720 E(IMPR)=25.920 E(VDW )=54.197 E(ELEC)=119.185 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=5.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2402.727 E(kin)=6451.699 temperature=451.770 | | Etotal =-8854.426 grad(E)=33.182 E(BOND)=2037.478 E(ANGL)=1769.328 | | E(DIHE)=2257.029 E(IMPR)=304.491 E(VDW )=401.997 E(ELEC)=-15672.972 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=38.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.979 E(kin)=6445.812 temperature=451.357 | | Etotal =-8791.791 grad(E)=33.179 E(BOND)=2072.714 E(ANGL)=1789.650 | | E(DIHE)=2271.900 E(IMPR)=312.933 E(VDW )=396.000 E(ELEC)=-15681.804 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=33.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.058 E(kin)=48.007 temperature=3.362 | | Etotal =76.751 grad(E)=0.208 E(BOND)=40.211 E(ANGL)=36.486 | | E(DIHE)=7.837 E(IMPR)=10.322 E(VDW )=25.967 E(ELEC)=44.426 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2167.774 E(kin)=6455.288 temperature=452.021 | | Etotal =-8623.062 grad(E)=33.405 E(BOND)=2088.254 E(ANGL)=1846.736 | | E(DIHE)=2273.936 E(IMPR)=333.386 E(VDW )=314.965 E(ELEC)=-15525.564 | | E(HARM)=0.000 E(CDIH)=14.243 E(NCS )=0.000 E(NOE )=30.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.030 E(kin)=44.680 temperature=3.129 | | Etotal =177.198 grad(E)=0.304 E(BOND)=41.000 E(ANGL)=63.751 | | E(DIHE)=9.248 E(IMPR)=26.317 E(VDW )=73.934 E(ELEC)=149.444 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=5.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2433.607 E(kin)=6529.974 temperature=457.251 | | Etotal =-8963.581 grad(E)=32.573 E(BOND)=2003.719 E(ANGL)=1745.649 | | E(DIHE)=2276.694 E(IMPR)=307.428 E(VDW )=376.227 E(ELEC)=-15718.132 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=34.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.156 E(kin)=6430.108 temperature=450.258 | | Etotal =-8870.264 grad(E)=33.052 E(BOND)=2050.074 E(ANGL)=1785.174 | | E(DIHE)=2280.601 E(IMPR)=316.000 E(VDW )=361.285 E(ELEC)=-15706.771 | | E(HARM)=0.000 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=30.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.002 E(kin)=39.298 temperature=2.752 | | Etotal =39.679 grad(E)=0.215 E(BOND)=35.134 E(ANGL)=36.365 | | E(DIHE)=7.616 E(IMPR)=7.614 E(VDW )=21.401 E(ELEC)=14.192 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=6.175 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2235.869 E(kin)=6448.993 temperature=451.580 | | Etotal =-8684.863 grad(E)=33.317 E(BOND)=2078.709 E(ANGL)=1831.345 | | E(DIHE)=2275.602 E(IMPR)=329.040 E(VDW )=326.545 E(ELEC)=-15570.866 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=30.841 | | 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 200 steps ----------------------- | E(kin)+E(total)=202.649 E(kin)=44.746 temperature=3.133 | | Etotal =188.151 grad(E)=0.323 E(BOND)=42.927 E(ANGL)=63.948 | | E(DIHE)=9.326 E(IMPR)=24.302 E(VDW )=67.945 E(ELEC)=151.516 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=5.510 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.08120 0.04136 -0.03286 ang. mom. [amu A/ps] : 126681.53767-140777.82296 47078.79441 kin. ener. [Kcal/mol] : 2.68603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-2753.100 E(kin)=6075.170 temperature=425.404 | | Etotal =-8828.270 grad(E)=32.236 E(BOND)=1965.425 E(ANGL)=1796.283 | | E(DIHE)=2276.694 E(IMPR)=430.399 E(VDW )=376.227 E(ELEC)=-15718.132 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=34.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2958.349 E(kin)=6065.973 temperature=424.760 | | Etotal =-9024.323 grad(E)=32.299 E(BOND)=2022.317 E(ANGL)=1757.697 | | E(DIHE)=2260.728 E(IMPR)=335.339 E(VDW )=394.763 E(ELEC)=-15842.468 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=35.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2842.784 E(kin)=6095.203 temperature=426.807 | | Etotal =-8937.986 grad(E)=32.348 E(BOND)=1991.226 E(ANGL)=1763.729 | | E(DIHE)=2273.762 E(IMPR)=366.236 E(VDW )=338.166 E(ELEC)=-15715.337 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=31.493 | | 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)=79.131 E(kin)=34.749 temperature=2.433 | | Etotal =86.912 grad(E)=0.155 E(BOND)=25.169 E(ANGL)=33.411 | | E(DIHE)=12.920 E(IMPR)=21.572 E(VDW )=44.723 E(ELEC)=79.771 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=3.751 | | 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 568210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2968.081 E(kin)=5999.058 temperature=420.074 | | Etotal =-8967.139 grad(E)=32.486 E(BOND)=2035.435 E(ANGL)=1777.940 | | E(DIHE)=2287.324 E(IMPR)=362.980 E(VDW )=303.818 E(ELEC)=-15783.179 | | E(HARM)=0.000 E(CDIH)=14.536 E(NCS )=0.000 E(NOE )=34.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2964.909 E(kin)=6069.252 temperature=424.989 | | Etotal =-9034.160 grad(E)=32.204 E(BOND)=1982.168 E(ANGL)=1742.366 | | E(DIHE)=2267.419 E(IMPR)=357.435 E(VDW )=355.258 E(ELEC)=-15783.589 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=32.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.837 E(kin)=43.980 temperature=3.080 | | Etotal =48.011 grad(E)=0.146 E(BOND)=26.389 E(ANGL)=29.928 | | E(DIHE)=10.121 E(IMPR)=19.615 E(VDW )=45.742 E(ELEC)=31.675 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=4.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2903.846 E(kin)=6082.227 temperature=425.898 | | Etotal =-8986.073 grad(E)=32.276 E(BOND)=1986.697 E(ANGL)=1753.047 | | E(DIHE)=2270.590 E(IMPR)=361.836 E(VDW )=346.712 E(ELEC)=-15749.463 | | E(HARM)=0.000 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=32.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.295 E(kin)=41.704 temperature=2.920 | | Etotal =85.098 grad(E)=0.167 E(BOND)=26.181 E(ANGL)=33.468 | | E(DIHE)=12.031 E(IMPR)=21.081 E(VDW )=46.036 E(ELEC)=69.627 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=4.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3065.522 E(kin)=6171.489 temperature=432.148 | | Etotal =-9237.012 grad(E)=31.682 E(BOND)=1959.811 E(ANGL)=1663.977 | | E(DIHE)=2287.170 E(IMPR)=337.746 E(VDW )=253.793 E(ELEC)=-15783.438 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=29.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3032.968 E(kin)=6084.485 temperature=426.056 | | Etotal =-9117.453 grad(E)=32.111 E(BOND)=1965.709 E(ANGL)=1747.930 | | E(DIHE)=2273.096 E(IMPR)=353.075 E(VDW )=277.163 E(ELEC)=-15778.370 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=31.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.871 E(kin)=47.644 temperature=3.336 | | Etotal =56.759 grad(E)=0.306 E(BOND)=38.737 E(ANGL)=31.871 | | E(DIHE)=9.131 E(IMPR)=15.003 E(VDW )=16.338 E(ELEC)=27.922 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2946.887 E(kin)=6082.980 temperature=425.951 | | Etotal =-9029.867 grad(E)=32.221 E(BOND)=1979.701 E(ANGL)=1751.341 | | E(DIHE)=2271.425 E(IMPR)=358.915 E(VDW )=323.529 E(ELEC)=-15759.098 | | E(HARM)=0.000 E(CDIH)=12.590 E(NCS )=0.000 E(NOE )=31.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.457 E(kin)=43.786 temperature=3.066 | | Etotal =98.678 grad(E)=0.236 E(BOND)=32.481 E(ANGL)=33.032 | | E(DIHE)=11.211 E(IMPR)=19.707 E(VDW )=50.762 E(ELEC)=60.643 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=3.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3081.532 E(kin)=6041.376 temperature=423.037 | | Etotal =-9122.909 grad(E)=32.018 E(BOND)=2005.198 E(ANGL)=1737.645 | | E(DIHE)=2273.009 E(IMPR)=352.482 E(VDW )=352.168 E(ELEC)=-15891.205 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=32.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3085.782 E(kin)=6068.533 temperature=424.939 | | Etotal =-9154.316 grad(E)=32.046 E(BOND)=1962.280 E(ANGL)=1745.615 | | E(DIHE)=2283.654 E(IMPR)=344.238 E(VDW )=323.483 E(ELEC)=-15862.728 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=34.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.959 E(kin)=38.258 temperature=2.679 | | Etotal =39.542 grad(E)=0.294 E(BOND)=35.996 E(ANGL)=35.119 | | E(DIHE)=10.158 E(IMPR)=14.490 E(VDW )=37.967 E(ELEC)=55.401 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=4.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2981.611 E(kin)=6079.368 temperature=425.698 | | Etotal =-9060.979 grad(E)=32.177 E(BOND)=1975.346 E(ANGL)=1749.910 | | E(DIHE)=2274.482 E(IMPR)=355.246 E(VDW )=323.517 E(ELEC)=-15785.006 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=32.477 | | E(COUP)=0.000 E(CARB)=0.000 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)=102.469 E(kin)=42.930 temperature=3.006 | | Etotal =102.946 grad(E)=0.263 E(BOND)=34.236 E(ANGL)=33.658 | | E(DIHE)=12.169 E(IMPR)=19.600 E(VDW )=47.885 E(ELEC)=74.425 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=4.165 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.04526 0.01202 0.00793 ang. mom. [amu A/ps] : 251496.44544 -78402.42430 344647.22453 kin. ener. [Kcal/mol] : 0.64583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-3190.538 E(kin)=5777.077 temperature=404.530 | | Etotal =-8967.615 grad(E)=31.775 E(BOND)=1967.219 E(ANGL)=1789.925 | | E(DIHE)=2273.009 E(IMPR)=493.475 E(VDW )=352.168 E(ELEC)=-15891.205 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=32.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3710.744 E(kin)=5741.512 temperature=402.040 | | Etotal =-9452.256 grad(E)=31.116 E(BOND)=1854.267 E(ANGL)=1629.654 | | E(DIHE)=2287.340 E(IMPR)=367.678 E(VDW )=245.625 E(ELEC)=-15876.249 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=29.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3543.527 E(kin)=5776.175 temperature=404.467 | | Etotal =-9319.702 grad(E)=31.158 E(BOND)=1896.790 E(ANGL)=1677.478 | | E(DIHE)=2283.084 E(IMPR)=379.309 E(VDW )=341.700 E(ELEC)=-15946.659 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=35.855 | | 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)=162.849 E(kin)=52.412 temperature=3.670 | | Etotal =130.578 grad(E)=0.289 E(BOND)=39.849 E(ANGL)=56.309 | | E(DIHE)=6.600 E(IMPR)=37.086 E(VDW )=31.076 E(ELEC)=50.757 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3835.163 E(kin)=5674.387 temperature=397.340 | | Etotal =-9509.551 grad(E)=31.165 E(BOND)=1871.193 E(ANGL)=1644.912 | | E(DIHE)=2263.788 E(IMPR)=349.067 E(VDW )=287.865 E(ELEC)=-15976.779 | | E(HARM)=0.000 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=36.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3788.143 E(kin)=5726.297 temperature=400.975 | | Etotal =-9514.440 grad(E)=30.892 E(BOND)=1869.548 E(ANGL)=1632.083 | | E(DIHE)=2275.186 E(IMPR)=354.728 E(VDW )=288.472 E(ELEC)=-15974.510 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=29.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.246 E(kin)=37.386 temperature=2.618 | | Etotal =50.191 grad(E)=0.214 E(BOND)=35.434 E(ANGL)=25.774 | | E(DIHE)=7.900 E(IMPR)=11.997 E(VDW )=31.405 E(ELEC)=56.670 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3665.835 E(kin)=5751.236 temperature=402.721 | | Etotal =-9417.071 grad(E)=31.025 E(BOND)=1883.169 E(ANGL)=1654.780 | | E(DIHE)=2279.135 E(IMPR)=367.019 E(VDW )=315.086 E(ELEC)=-15960.584 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=32.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.379 E(kin)=51.907 temperature=3.635 | | Etotal =138.800 grad(E)=0.287 E(BOND)=40.091 E(ANGL)=49.323 | | E(DIHE)=8.281 E(IMPR)=30.178 E(VDW )=41.041 E(ELEC)=55.568 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=5.608 | | 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 572532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3830.303 E(kin)=5802.307 temperature=406.297 | | Etotal =-9632.610 grad(E)=30.439 E(BOND)=1774.486 E(ANGL)=1654.345 | | E(DIHE)=2272.811 E(IMPR)=314.355 E(VDW )=363.935 E(ELEC)=-16054.904 | | E(HARM)=0.000 E(CDIH)=9.296 E(NCS )=0.000 E(NOE )=33.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3814.377 E(kin)=5713.240 temperature=400.060 | | Etotal =-9527.618 grad(E)=30.895 E(BOND)=1877.964 E(ANGL)=1624.925 | | E(DIHE)=2274.481 E(IMPR)=330.344 E(VDW )=352.940 E(ELEC)=-16029.746 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=30.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.734 E(kin)=46.397 temperature=3.249 | | Etotal =48.936 grad(E)=0.399 E(BOND)=32.768 E(ANGL)=26.299 | | E(DIHE)=7.344 E(IMPR)=11.785 E(VDW )=64.917 E(ELEC)=60.108 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3715.349 E(kin)=5738.571 temperature=401.834 | | Etotal =-9453.920 grad(E)=30.982 E(BOND)=1881.434 E(ANGL)=1644.829 | | E(DIHE)=2277.584 E(IMPR)=354.794 E(VDW )=327.704 E(ELEC)=-15983.638 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=31.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.008 E(kin)=53.241 temperature=3.728 | | Etotal =127.897 grad(E)=0.334 E(BOND)=37.887 E(ANGL)=45.282 | | E(DIHE)=8.277 E(IMPR)=30.860 E(VDW )=53.349 E(ELEC)=65.771 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=5.002 | | 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 574771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3931.322 E(kin)=5690.621 temperature=398.476 | | Etotal =-9621.943 grad(E)=30.718 E(BOND)=1875.598 E(ANGL)=1652.405 | | E(DIHE)=2232.232 E(IMPR)=354.256 E(VDW )=484.100 E(ELEC)=-16254.949 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=23.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3906.331 E(kin)=5722.590 temperature=400.715 | | Etotal =-9628.921 grad(E)=30.770 E(BOND)=1878.030 E(ANGL)=1604.429 | | E(DIHE)=2258.142 E(IMPR)=335.568 E(VDW )=428.815 E(ELEC)=-16174.803 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=29.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.118 E(kin)=31.955 temperature=2.238 | | Etotal =38.859 grad(E)=0.196 E(BOND)=35.612 E(ANGL)=34.589 | | E(DIHE)=9.774 E(IMPR)=16.527 E(VDW )=37.445 E(ELEC)=61.558 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3763.095 E(kin)=5734.576 temperature=401.554 | | Etotal =-9497.670 grad(E)=30.929 E(BOND)=1880.583 E(ANGL)=1634.729 | | E(DIHE)=2272.723 E(IMPR)=349.987 E(VDW )=352.982 E(ELEC)=-16031.429 | | E(HARM)=0.000 E(CDIH)=11.305 E(NCS )=0.000 E(NOE )=31.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.323 E(kin)=49.286 temperature=3.451 | | Etotal =135.602 grad(E)=0.319 E(BOND)=37.361 E(ANGL)=46.292 | | E(DIHE)=12.088 E(IMPR)=29.186 E(VDW )=66.347 E(ELEC)=105.089 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=4.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.03129 0.02192 0.03866 ang. mom. [amu A/ps] : -41341.43065 -37501.96231 103603.51202 kin. ener. [Kcal/mol] : 0.84563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-4023.261 E(kin)=5435.633 temperature=380.621 | | Etotal =-9458.894 grad(E)=30.613 E(BOND)=1843.427 E(ANGL)=1705.922 | | E(DIHE)=2232.232 E(IMPR)=495.959 E(VDW )=484.100 E(ELEC)=-16254.949 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=23.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4514.066 E(kin)=5410.200 temperature=378.840 | | Etotal =-9924.266 grad(E)=29.708 E(BOND)=1737.354 E(ANGL)=1555.597 | | E(DIHE)=2262.984 E(IMPR)=310.909 E(VDW )=420.188 E(ELEC)=-16250.984 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=31.562 | | 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)=-4380.046 E(kin)=5414.784 temperature=379.161 | | Etotal =-9794.830 grad(E)=30.239 E(BOND)=1822.798 E(ANGL)=1574.541 | | E(DIHE)=2262.978 E(IMPR)=370.840 E(VDW )=445.645 E(ELEC)=-16312.183 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=27.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.126 E(kin)=67.273 temperature=4.711 | | Etotal =113.637 grad(E)=0.445 E(BOND)=44.114 E(ANGL)=54.501 | | E(DIHE)=8.527 E(IMPR)=38.591 E(VDW )=34.787 E(ELEC)=42.146 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=4.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4604.179 E(kin)=5340.114 temperature=373.933 | | Etotal =-9944.292 grad(E)=29.962 E(BOND)=1808.459 E(ANGL)=1556.281 | | E(DIHE)=2257.634 E(IMPR)=344.930 E(VDW )=429.883 E(ELEC)=-16390.483 | | E(HARM)=0.000 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=36.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4586.984 E(kin)=5365.370 temperature=375.701 | | Etotal =-9952.355 grad(E)=29.951 E(BOND)=1799.445 E(ANGL)=1527.329 | | E(DIHE)=2266.885 E(IMPR)=333.574 E(VDW )=405.028 E(ELEC)=-16326.928 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=30.710 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.310 E(kin)=37.089 temperature=2.597 | | Etotal =46.055 grad(E)=0.394 E(BOND)=34.253 E(ANGL)=35.192 | | E(DIHE)=7.461 E(IMPR)=17.079 E(VDW )=39.330 E(ELEC)=45.484 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4483.515 E(kin)=5390.077 temperature=377.431 | | Etotal =-9873.592 grad(E)=30.095 E(BOND)=1811.122 E(ANGL)=1550.935 | | E(DIHE)=2264.932 E(IMPR)=352.207 E(VDW )=425.336 E(ELEC)=-16319.555 | | E(HARM)=0.000 E(CDIH)=12.129 E(NCS )=0.000 E(NOE )=29.302 | | 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)=150.946 E(kin)=59.675 temperature=4.179 | | Etotal =117.136 grad(E)=0.444 E(BOND)=41.183 E(ANGL)=51.591 | | E(DIHE)=8.247 E(IMPR)=35.181 E(VDW )=42.319 E(ELEC)=44.462 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4720.320 E(kin)=5326.953 temperature=373.011 | | Etotal =-10047.273 grad(E)=29.974 E(BOND)=1765.374 E(ANGL)=1548.903 | | E(DIHE)=2264.726 E(IMPR)=356.227 E(VDW )=423.010 E(ELEC)=-16437.943 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=23.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4675.231 E(kin)=5369.668 temperature=376.002 | | Etotal =-10044.899 grad(E)=29.844 E(BOND)=1792.771 E(ANGL)=1537.485 | | E(DIHE)=2262.228 E(IMPR)=341.782 E(VDW )=392.478 E(ELEC)=-16411.755 | | E(HARM)=0.000 E(CDIH)=10.466 E(NCS )=0.000 E(NOE )=29.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.763 E(kin)=29.607 temperature=2.073 | | Etotal =40.438 grad(E)=0.314 E(BOND)=32.396 E(ANGL)=30.726 | | E(DIHE)=4.916 E(IMPR)=11.015 E(VDW )=21.966 E(ELEC)=40.082 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=4.402 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4547.420 E(kin)=5383.274 temperature=376.955 | | Etotal =-9930.694 grad(E)=30.012 E(BOND)=1805.005 E(ANGL)=1546.452 | | E(DIHE)=2264.030 E(IMPR)=348.732 E(VDW )=414.384 E(ELEC)=-16350.289 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=29.417 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.299 E(kin)=52.524 temperature=3.678 | | Etotal =127.333 grad(E)=0.422 E(BOND)=39.438 E(ANGL)=46.145 | | E(DIHE)=7.417 E(IMPR)=29.828 E(VDW )=39.934 E(ELEC)=61.176 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4855.852 E(kin)=5342.361 temperature=374.090 | | Etotal =-10198.213 grad(E)=30.103 E(BOND)=1713.377 E(ANGL)=1521.301 | | E(DIHE)=2261.395 E(IMPR)=327.142 E(VDW )=475.673 E(ELEC)=-16533.178 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=29.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4776.978 E(kin)=5373.674 temperature=376.283 | | Etotal =-10150.652 grad(E)=29.714 E(BOND)=1790.217 E(ANGL)=1501.327 | | E(DIHE)=2262.767 E(IMPR)=334.521 E(VDW )=472.242 E(ELEC)=-16552.813 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=31.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.158 E(kin)=37.206 temperature=2.605 | | Etotal =56.049 grad(E)=0.343 E(BOND)=37.952 E(ANGL)=35.736 | | E(DIHE)=6.243 E(IMPR)=9.451 E(VDW )=19.640 E(ELEC)=47.369 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=2.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4604.810 E(kin)=5380.874 temperature=376.787 | | Etotal =-9985.684 grad(E)=29.937 E(BOND)=1801.308 E(ANGL)=1535.170 | | E(DIHE)=2263.715 E(IMPR)=345.179 E(VDW )=428.848 E(ELEC)=-16400.920 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=30.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.690 E(kin)=49.320 temperature=3.454 | | Etotal =148.381 grad(E)=0.424 E(BOND)=39.593 E(ANGL)=47.938 | | E(DIHE)=7.163 E(IMPR)=26.972 E(VDW )=43.819 E(ELEC)=105.159 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.02745 0.01285 -0.03989 ang. mom. [amu A/ps] : 30843.32442 59441.25893-175734.53653 kin. ener. [Kcal/mol] : 0.71859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-5066.253 E(kin)=4984.244 temperature=349.014 | | Etotal =-10050.498 grad(E)=30.063 E(BOND)=1684.699 E(ANGL)=1566.838 | | E(DIHE)=2261.395 E(IMPR)=458.000 E(VDW )=475.673 E(ELEC)=-16533.178 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=29.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5471.688 E(kin)=4996.741 temperature=349.889 | | Etotal =-10468.430 grad(E)=29.392 E(BOND)=1689.848 E(ANGL)=1502.296 | | E(DIHE)=2258.680 E(IMPR)=322.733 E(VDW )=482.554 E(ELEC)=-16760.084 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=26.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5301.624 E(kin)=5048.358 temperature=353.503 | | Etotal =-10349.982 grad(E)=29.327 E(BOND)=1742.564 E(ANGL)=1443.125 | | E(DIHE)=2259.394 E(IMPR)=335.949 E(VDW )=448.942 E(ELEC)=-16621.154 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=30.855 | | 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)=134.007 E(kin)=34.357 temperature=2.406 | | Etotal =124.276 grad(E)=0.306 E(BOND)=42.208 E(ANGL)=39.478 | | E(DIHE)=5.491 E(IMPR)=34.363 E(VDW )=31.534 E(ELEC)=54.289 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=2.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5581.562 E(kin)=5016.425 temperature=351.267 | | Etotal =-10597.987 grad(E)=29.097 E(BOND)=1692.893 E(ANGL)=1473.848 | | E(DIHE)=2264.400 E(IMPR)=327.016 E(VDW )=558.448 E(ELEC)=-16946.442 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=20.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5519.352 E(kin)=5012.090 temperature=350.963 | | Etotal =-10531.442 grad(E)=29.048 E(BOND)=1729.100 E(ANGL)=1429.736 | | E(DIHE)=2270.433 E(IMPR)=327.840 E(VDW )=559.836 E(ELEC)=-16886.740 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=28.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.914 E(kin)=29.420 temperature=2.060 | | Etotal =42.778 grad(E)=0.266 E(BOND)=39.216 E(ANGL)=25.091 | | E(DIHE)=5.809 E(IMPR)=8.785 E(VDW )=30.600 E(ELEC)=55.319 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5410.488 E(kin)=5030.224 temperature=352.233 | | Etotal =-10440.712 grad(E)=29.188 E(BOND)=1735.832 E(ANGL)=1436.430 | | E(DIHE)=2264.913 E(IMPR)=331.895 E(VDW )=504.389 E(ELEC)=-16753.947 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=29.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.486 E(kin)=36.767 temperature=2.575 | | Etotal =129.882 grad(E)=0.319 E(BOND)=41.292 E(ANGL)=33.747 | | E(DIHE)=7.900 E(IMPR)=25.405 E(VDW )=63.559 E(ELEC)=143.658 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=3.249 | | 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 585760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5650.987 E(kin)=5045.117 temperature=353.276 | | Etotal =-10696.104 grad(E)=28.395 E(BOND)=1665.235 E(ANGL)=1381.779 | | E(DIHE)=2272.128 E(IMPR)=301.494 E(VDW )=572.121 E(ELEC)=-16926.867 | | E(HARM)=0.000 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=28.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5614.369 E(kin)=5006.407 temperature=350.565 | | Etotal =-10620.776 grad(E)=28.987 E(BOND)=1724.718 E(ANGL)=1422.016 | | E(DIHE)=2274.925 E(IMPR)=304.348 E(VDW )=546.818 E(ELEC)=-16931.583 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=27.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.824 E(kin)=33.773 temperature=2.365 | | Etotal =40.001 grad(E)=0.398 E(BOND)=36.451 E(ANGL)=24.793 | | E(DIHE)=7.203 E(IMPR)=11.366 E(VDW )=27.208 E(ELEC)=33.709 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5478.448 E(kin)=5022.285 temperature=351.677 | | Etotal =-10500.733 grad(E)=29.121 E(BOND)=1732.128 E(ANGL)=1431.626 | | E(DIHE)=2268.251 E(IMPR)=322.712 E(VDW )=518.532 E(ELEC)=-16813.159 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=28.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.073 E(kin)=37.516 temperature=2.627 | | Etotal =137.785 grad(E)=0.360 E(BOND)=40.088 E(ANGL)=31.786 | | E(DIHE)=9.010 E(IMPR)=25.337 E(VDW )=57.793 E(ELEC)=145.428 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=3.296 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5658.787 E(kin)=4997.692 temperature=349.955 | | Etotal =-10656.478 grad(E)=29.204 E(BOND)=1750.454 E(ANGL)=1384.471 | | E(DIHE)=2254.173 E(IMPR)=306.900 E(VDW )=615.166 E(ELEC)=-17004.663 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=27.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5616.838 E(kin)=4999.891 temperature=350.109 | | Etotal =-10616.730 grad(E)=29.018 E(BOND)=1735.850 E(ANGL)=1416.450 | | E(DIHE)=2262.825 E(IMPR)=317.815 E(VDW )=569.702 E(ELEC)=-16956.918 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=26.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.253 E(kin)=36.736 temperature=2.572 | | Etotal =39.738 grad(E)=0.291 E(BOND)=35.574 E(ANGL)=26.907 | | E(DIHE)=6.860 E(IMPR)=12.771 E(VDW )=17.567 E(ELEC)=29.099 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5513.046 E(kin)=5016.687 temperature=351.285 | | Etotal =-10529.732 grad(E)=29.095 E(BOND)=1733.058 E(ANGL)=1427.832 | | E(DIHE)=2266.894 E(IMPR)=321.488 E(VDW )=531.324 E(ELEC)=-16849.099 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=28.185 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.680 E(kin)=38.562 temperature=2.700 | | Etotal =130.981 grad(E)=0.347 E(BOND)=39.042 E(ANGL)=31.336 | | E(DIHE)=8.841 E(IMPR)=22.951 E(VDW )=55.436 E(ELEC)=141.240 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.00485 -0.02817 -0.02181 ang. mom. [amu A/ps] : -36240.81182 -21452.43647 13846.00555 kin. ener. [Kcal/mol] : 0.37013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-5850.132 E(kin)=4671.776 temperature=327.133 | | Etotal =-10521.908 grad(E)=29.244 E(BOND)=1719.766 E(ANGL)=1426.971 | | E(DIHE)=2254.173 E(IMPR)=429.659 E(VDW )=615.166 E(ELEC)=-17004.663 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=27.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6268.224 E(kin)=4655.140 temperature=325.969 | | Etotal =-10923.364 grad(E)=28.076 E(BOND)=1650.601 E(ANGL)=1353.971 | | E(DIHE)=2263.315 E(IMPR)=330.098 E(VDW )=526.242 E(ELEC)=-17086.818 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=24.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6132.206 E(kin)=4691.762 temperature=328.533 | | Etotal =-10823.968 grad(E)=28.341 E(BOND)=1682.947 E(ANGL)=1358.963 | | E(DIHE)=2266.824 E(IMPR)=335.760 E(VDW )=548.987 E(ELEC)=-17057.524 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=27.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.484 E(kin)=56.216 temperature=3.936 | | Etotal =98.378 grad(E)=0.406 E(BOND)=37.387 E(ANGL)=25.802 | | E(DIHE)=6.696 E(IMPR)=24.473 E(VDW )=45.044 E(ELEC)=26.423 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=3.266 | | 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 590373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6366.711 E(kin)=4730.790 temperature=331.266 | | Etotal =-11097.502 grad(E)=27.544 E(BOND)=1580.394 E(ANGL)=1323.633 | | E(DIHE)=2274.367 E(IMPR)=319.702 E(VDW )=692.383 E(ELEC)=-17333.521 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=34.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6333.429 E(kin)=4654.534 temperature=325.926 | | Etotal =-10987.962 grad(E)=28.017 E(BOND)=1661.450 E(ANGL)=1354.631 | | E(DIHE)=2276.042 E(IMPR)=316.359 E(VDW )=612.810 E(ELEC)=-17250.282 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=29.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.750 E(kin)=33.400 temperature=2.339 | | Etotal =46.317 grad(E)=0.254 E(BOND)=33.893 E(ANGL)=23.354 | | E(DIHE)=4.565 E(IMPR)=12.565 E(VDW )=62.409 E(ELEC)=79.687 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=4.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6232.817 E(kin)=4673.148 temperature=327.230 | | Etotal =-10905.965 grad(E)=28.179 E(BOND)=1672.199 E(ANGL)=1356.797 | | E(DIHE)=2271.433 E(IMPR)=326.060 E(VDW )=580.898 E(ELEC)=-17153.903 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=28.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.511 E(kin)=49.843 temperature=3.490 | | Etotal =112.407 grad(E)=0.375 E(BOND)=37.266 E(ANGL)=24.704 | | E(DIHE)=7.354 E(IMPR)=21.737 E(VDW )=63.089 E(ELEC)=113.194 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=3.800 | | 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 591089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6463.795 E(kin)=4659.931 temperature=326.304 | | Etotal =-11123.726 grad(E)=27.789 E(BOND)=1606.884 E(ANGL)=1318.102 | | E(DIHE)=2280.935 E(IMPR)=296.871 E(VDW )=533.251 E(ELEC)=-17199.686 | | E(HARM)=0.000 E(CDIH)=15.413 E(NCS )=0.000 E(NOE )=24.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6433.708 E(kin)=4652.399 temperature=325.777 | | Etotal =-11086.106 grad(E)=27.854 E(BOND)=1652.905 E(ANGL)=1318.068 | | E(DIHE)=2276.241 E(IMPR)=310.243 E(VDW )=632.432 E(ELEC)=-17320.078 | | E(HARM)=0.000 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=30.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.191 E(kin)=31.943 temperature=2.237 | | Etotal =37.170 grad(E)=0.263 E(BOND)=33.928 E(ANGL)=24.370 | | E(DIHE)=4.272 E(IMPR)=11.470 E(VDW )=40.530 E(ELEC)=46.990 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=4.527 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6299.781 E(kin)=4666.231 temperature=326.745 | | Etotal =-10966.012 grad(E)=28.071 E(BOND)=1665.767 E(ANGL)=1343.887 | | E(DIHE)=2273.036 E(IMPR)=320.788 E(VDW )=598.076 E(ELEC)=-17209.295 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=28.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.866 E(kin)=45.739 temperature=3.203 | | Etotal =126.868 grad(E)=0.375 E(BOND)=37.313 E(ANGL)=30.629 | | E(DIHE)=6.875 E(IMPR)=20.358 E(VDW )=61.573 E(ELEC)=124.155 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=4.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6426.862 E(kin)=4631.492 temperature=324.313 | | Etotal =-11058.354 grad(E)=28.267 E(BOND)=1639.610 E(ANGL)=1383.458 | | E(DIHE)=2281.046 E(IMPR)=327.992 E(VDW )=626.511 E(ELEC)=-17350.729 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=29.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6407.311 E(kin)=4637.617 temperature=324.742 | | Etotal =-11044.928 grad(E)=27.885 E(BOND)=1649.602 E(ANGL)=1315.026 | | E(DIHE)=2284.854 E(IMPR)=317.554 E(VDW )=587.762 E(ELEC)=-17238.218 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=29.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.379 E(kin)=40.064 temperature=2.805 | | Etotal =46.904 grad(E)=0.260 E(BOND)=32.631 E(ANGL)=30.110 | | E(DIHE)=4.242 E(IMPR)=16.081 E(VDW )=32.569 E(ELEC)=52.523 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6326.663 E(kin)=4659.078 temperature=326.244 | | Etotal =-10985.741 grad(E)=28.024 E(BOND)=1661.726 E(ANGL)=1336.672 | | E(DIHE)=2275.990 E(IMPR)=319.979 E(VDW )=595.498 E(ELEC)=-17216.526 | | E(HARM)=0.000 E(CDIH)=11.949 E(NCS )=0.000 E(NOE )=28.970 | | 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)=135.724 E(kin)=46.085 temperature=3.227 | | Etotal =117.428 grad(E)=0.359 E(BOND)=36.870 E(ANGL)=32.961 | | E(DIHE)=8.133 E(IMPR)=19.428 E(VDW )=55.933 E(ELEC)=111.388 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.03509 0.02917 -0.00259 ang. mom. [amu A/ps] : -6893.44105 -9903.92803 109382.09437 kin. ener. [Kcal/mol] : 0.59796 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-6573.167 E(kin)=4341.601 temperature=304.013 | | Etotal =-10914.768 grad(E)=28.548 E(BOND)=1611.033 E(ANGL)=1427.990 | | E(DIHE)=2281.046 E(IMPR)=455.623 E(VDW )=626.511 E(ELEC)=-17350.729 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=29.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7059.034 E(kin)=4365.517 temperature=305.688 | | Etotal =-11424.551 grad(E)=27.123 E(BOND)=1523.238 E(ANGL)=1272.343 | | E(DIHE)=2283.712 E(IMPR)=263.623 E(VDW )=582.886 E(ELEC)=-17389.598 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=31.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6883.563 E(kin)=4343.908 temperature=304.175 | | Etotal =-11227.471 grad(E)=27.539 E(BOND)=1564.197 E(ANGL)=1308.819 | | E(DIHE)=2288.758 E(IMPR)=314.309 E(VDW )=538.212 E(ELEC)=-17283.961 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=33.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.006 E(kin)=41.016 temperature=2.872 | | Etotal =108.709 grad(E)=0.284 E(BOND)=28.213 E(ANGL)=34.648 | | E(DIHE)=5.060 E(IMPR)=37.189 E(VDW )=40.882 E(ELEC)=60.904 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7230.460 E(kin)=4313.909 temperature=302.074 | | Etotal =-11544.369 grad(E)=27.095 E(BOND)=1487.455 E(ANGL)=1246.609 | | E(DIHE)=2268.202 E(IMPR)=295.691 E(VDW )=634.519 E(ELEC)=-17521.725 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=35.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7156.067 E(kin)=4304.241 temperature=301.397 | | Etotal =-11460.308 grad(E)=27.147 E(BOND)=1543.994 E(ANGL)=1269.521 | | E(DIHE)=2273.591 E(IMPR)=284.424 E(VDW )=610.722 E(ELEC)=-17483.355 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=30.642 | | 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)=50.750 E(kin)=26.849 temperature=1.880 | | Etotal =55.215 grad(E)=0.135 E(BOND)=25.391 E(ANGL)=20.965 | | E(DIHE)=8.050 E(IMPR)=10.404 E(VDW )=14.674 E(ELEC)=45.299 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7019.815 E(kin)=4324.074 temperature=302.786 | | Etotal =-11343.889 grad(E)=27.343 E(BOND)=1554.095 E(ANGL)=1289.170 | | E(DIHE)=2281.174 E(IMPR)=299.366 E(VDW )=574.467 E(ELEC)=-17383.658 | | E(HARM)=0.000 E(CDIH)=9.223 E(NCS )=0.000 E(NOE )=32.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.404 E(kin)=39.937 temperature=2.797 | | Etotal =144.867 grad(E)=0.297 E(BOND)=28.677 E(ANGL)=34.729 | | E(DIHE)=10.135 E(IMPR)=31.127 E(VDW )=47.516 E(ELEC)=113.226 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7226.299 E(kin)=4275.970 temperature=299.418 | | Etotal =-11502.268 grad(E)=27.118 E(BOND)=1511.067 E(ANGL)=1263.536 | | E(DIHE)=2272.822 E(IMPR)=298.069 E(VDW )=619.460 E(ELEC)=-17514.962 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7248.434 E(kin)=4283.040 temperature=299.913 | | Etotal =-11531.474 grad(E)=26.976 E(BOND)=1528.571 E(ANGL)=1269.474 | | E(DIHE)=2271.593 E(IMPR)=287.137 E(VDW )=659.731 E(ELEC)=-17589.299 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=30.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.551 E(kin)=24.496 temperature=1.715 | | Etotal =27.051 grad(E)=0.105 E(BOND)=22.868 E(ANGL)=20.913 | | E(DIHE)=5.517 E(IMPR)=11.188 E(VDW )=30.631 E(ELEC)=39.811 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=3.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7096.022 E(kin)=4310.396 temperature=301.828 | | Etotal =-11406.418 grad(E)=27.221 E(BOND)=1545.587 E(ANGL)=1282.604 | | E(DIHE)=2277.980 E(IMPR)=295.290 E(VDW )=602.888 E(ELEC)=-17452.205 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=31.556 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.577 E(kin)=40.466 temperature=2.834 | | Etotal =148.507 grad(E)=0.304 E(BOND)=29.450 E(ANGL)=32.188 | | E(DIHE)=9.951 E(IMPR)=26.850 E(VDW )=58.596 E(ELEC)=135.913 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=4.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7270.804 E(kin)=4303.527 temperature=301.347 | | Etotal =-11574.332 grad(E)=27.099 E(BOND)=1532.826 E(ANGL)=1275.252 | | E(DIHE)=2269.216 E(IMPR)=285.559 E(VDW )=626.296 E(ELEC)=-17602.566 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=31.978 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7243.281 E(kin)=4290.473 temperature=300.433 | | Etotal =-11533.754 grad(E)=26.946 E(BOND)=1528.581 E(ANGL)=1264.834 | | E(DIHE)=2269.420 E(IMPR)=286.328 E(VDW )=628.049 E(ELEC)=-17550.304 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=30.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.076 E(kin)=22.047 temperature=1.544 | | Etotal =24.270 grad(E)=0.147 E(BOND)=22.247 E(ANGL)=21.575 | | E(DIHE)=6.627 E(IMPR)=11.791 E(VDW )=16.396 E(ELEC)=19.546 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7132.837 E(kin)=4305.415 temperature=301.480 | | Etotal =-11438.252 grad(E)=27.152 E(BOND)=1541.336 E(ANGL)=1278.162 | | E(DIHE)=2275.840 E(IMPR)=293.049 E(VDW )=609.178 E(ELEC)=-17476.730 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=31.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.932 E(kin)=37.737 temperature=2.642 | | Etotal =140.457 grad(E)=0.298 E(BOND)=28.783 E(ANGL)=30.865 | | E(DIHE)=9.949 E(IMPR)=24.300 E(VDW )=52.545 E(ELEC)=125.516 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.00220 0.02361 0.05101 ang. mom. [amu A/ps] : 23248.75596 84496.50190-121809.68272 kin. ener. [Kcal/mol] : 0.90573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-7541.904 E(kin)=3920.844 temperature=274.551 | | Etotal =-11462.748 grad(E)=27.473 E(BOND)=1507.529 E(ANGL)=1318.523 | | E(DIHE)=2269.216 E(IMPR)=379.169 E(VDW )=626.296 E(ELEC)=-17602.566 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=31.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7959.517 E(kin)=3916.085 temperature=274.217 | | Etotal =-11875.602 grad(E)=26.508 E(BOND)=1477.451 E(ANGL)=1155.770 | | E(DIHE)=2273.839 E(IMPR)=309.536 E(VDW )=682.893 E(ELEC)=-17818.316 | | E(HARM)=0.000 E(CDIH)=15.799 E(NCS )=0.000 E(NOE )=27.427 | | 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)=-7776.748 E(kin)=3978.067 temperature=278.558 | | Etotal =-11754.816 grad(E)=26.779 E(BOND)=1497.135 E(ANGL)=1191.777 | | E(DIHE)=2277.868 E(IMPR)=290.253 E(VDW )=632.782 E(ELEC)=-17682.052 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=29.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.524 E(kin)=29.086 temperature=2.037 | | Etotal =109.110 grad(E)=0.293 E(BOND)=35.653 E(ANGL)=39.929 | | E(DIHE)=7.720 E(IMPR)=20.888 E(VDW )=27.347 E(ELEC)=83.090 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8073.414 E(kin)=3951.084 temperature=276.668 | | Etotal =-12024.497 grad(E)=26.189 E(BOND)=1448.182 E(ANGL)=1174.764 | | E(DIHE)=2296.403 E(IMPR)=253.822 E(VDW )=683.049 E(ELEC)=-17920.986 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=32.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8019.511 E(kin)=3941.641 temperature=276.007 | | Etotal =-11961.151 grad(E)=26.403 E(BOND)=1476.110 E(ANGL)=1177.668 | | E(DIHE)=2284.138 E(IMPR)=271.109 E(VDW )=695.714 E(ELEC)=-17908.437 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=32.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.571 E(kin)=27.060 temperature=1.895 | | Etotal =54.979 grad(E)=0.164 E(BOND)=29.671 E(ANGL)=15.389 | | E(DIHE)=6.553 E(IMPR)=14.826 E(VDW )=18.201 E(ELEC)=37.820 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7898.129 E(kin)=3959.854 temperature=277.282 | | Etotal =-11857.984 grad(E)=26.591 E(BOND)=1486.622 E(ANGL)=1184.723 | | E(DIHE)=2281.003 E(IMPR)=280.681 E(VDW )=664.248 E(ELEC)=-17795.244 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=31.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.562 E(kin)=33.479 temperature=2.344 | | Etotal =134.564 grad(E)=0.303 E(BOND)=34.442 E(ANGL)=31.070 | | E(DIHE)=7.817 E(IMPR)=20.486 E(VDW )=39.111 E(ELEC)=130.306 | | E(HARM)=0.000 E(CDIH)=2.980 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 597339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8169.209 E(kin)=3939.028 temperature=275.824 | | Etotal =-12108.237 grad(E)=26.179 E(BOND)=1431.710 E(ANGL)=1189.111 | | E(DIHE)=2272.852 E(IMPR)=267.838 E(VDW )=771.510 E(ELEC)=-18081.511 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=33.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8089.742 E(kin)=3939.140 temperature=275.832 | | Etotal =-12028.882 grad(E)=26.282 E(BOND)=1475.198 E(ANGL)=1179.452 | | E(DIHE)=2273.996 E(IMPR)=272.917 E(VDW )=721.835 E(ELEC)=-17996.012 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=35.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.200 E(kin)=28.756 temperature=2.014 | | Etotal =50.928 grad(E)=0.156 E(BOND)=33.495 E(ANGL)=18.639 | | E(DIHE)=6.701 E(IMPR)=11.130 E(VDW )=26.143 E(ELEC)=57.442 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7962.000 E(kin)=3952.949 temperature=276.799 | | Etotal =-11914.950 grad(E)=26.488 E(BOND)=1482.814 E(ANGL)=1182.966 | | E(DIHE)=2278.668 E(IMPR)=278.093 E(VDW )=683.444 E(ELEC)=-17862.167 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=32.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.131 E(kin)=33.440 temperature=2.342 | | Etotal =139.379 grad(E)=0.301 E(BOND)=34.552 E(ANGL)=27.668 | | E(DIHE)=8.162 E(IMPR)=18.288 E(VDW )=44.548 E(ELEC)=146.209 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8232.529 E(kin)=3918.291 temperature=274.372 | | Etotal =-12150.821 grad(E)=26.248 E(BOND)=1406.411 E(ANGL)=1219.453 | | E(DIHE)=2259.833 E(IMPR)=270.661 E(VDW )=797.564 E(ELEC)=-18148.717 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=32.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8211.528 E(kin)=3934.592 temperature=275.513 | | Etotal =-12146.120 grad(E)=26.116 E(BOND)=1466.863 E(ANGL)=1161.218 | | E(DIHE)=2267.940 E(IMPR)=269.819 E(VDW )=767.072 E(ELEC)=-18121.164 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=31.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.088 E(kin)=23.055 temperature=1.614 | | Etotal =33.403 grad(E)=0.180 E(BOND)=32.004 E(ANGL)=23.813 | | E(DIHE)=6.910 E(IMPR)=14.788 E(VDW )=33.056 E(ELEC)=59.864 | | E(HARM)=0.000 E(CDIH)=1.989 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)=-8024.382 E(kin)=3948.360 temperature=276.477 | | Etotal =-11972.742 grad(E)=26.395 E(BOND)=1478.826 E(ANGL)=1177.529 | | E(DIHE)=2275.986 E(IMPR)=276.025 E(VDW )=704.351 E(ELEC)=-17926.916 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=32.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.977 E(kin)=32.167 temperature=2.252 | | Etotal =157.698 grad(E)=0.319 E(BOND)=34.629 E(ANGL)=28.365 | | E(DIHE)=9.136 E(IMPR)=17.843 E(VDW )=55.434 E(ELEC)=171.773 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=3.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.03360 0.00909 -0.03518 ang. mom. [amu A/ps] : 161564.18851 -97475.01851 103242.95877 kin. ener. [Kcal/mol] : 0.70119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-8482.727 E(kin)=3570.164 temperature=249.995 | | Etotal =-12052.891 grad(E)=26.771 E(BOND)=1382.604 E(ANGL)=1260.188 | | E(DIHE)=2259.833 E(IMPR)=351.663 E(VDW )=797.564 E(ELEC)=-18148.717 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=32.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8848.752 E(kin)=3648.727 temperature=255.496 | | Etotal =-12497.479 grad(E)=25.419 E(BOND)=1341.970 E(ANGL)=1104.100 | | E(DIHE)=2282.770 E(IMPR)=276.281 E(VDW )=738.334 E(ELEC)=-18277.654 | | E(HARM)=0.000 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=29.152 | | 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)=-8707.202 E(kin)=3616.750 temperature=253.257 | | Etotal =-12323.953 grad(E)=25.662 E(BOND)=1399.157 E(ANGL)=1108.802 | | E(DIHE)=2282.440 E(IMPR)=281.941 E(VDW )=807.836 E(ELEC)=-18245.612 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=31.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.667 E(kin)=33.637 temperature=2.355 | | Etotal =92.514 grad(E)=0.348 E(BOND)=45.584 E(ANGL)=37.447 | | E(DIHE)=7.209 E(IMPR)=17.883 E(VDW )=26.028 E(ELEC)=33.704 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=1.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9002.121 E(kin)=3596.648 temperature=251.849 | | Etotal =-12598.769 grad(E)=25.051 E(BOND)=1374.143 E(ANGL)=1046.235 | | E(DIHE)=2269.749 E(IMPR)=244.927 E(VDW )=837.595 E(ELEC)=-18415.037 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=35.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8963.417 E(kin)=3586.987 temperature=251.173 | | Etotal =-12550.404 grad(E)=25.192 E(BOND)=1376.997 E(ANGL)=1086.150 | | E(DIHE)=2268.490 E(IMPR)=261.243 E(VDW )=823.139 E(ELEC)=-18408.529 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=34.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.226 E(kin)=22.353 temperature=1.565 | | Etotal =30.602 grad(E)=0.202 E(BOND)=34.793 E(ANGL)=24.392 | | E(DIHE)=6.314 E(IMPR)=8.825 E(VDW )=38.396 E(ELEC)=57.129 | | E(HARM)=0.000 E(CDIH)=1.562 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8835.310 E(kin)=3601.869 temperature=252.215 | | Etotal =-12437.178 grad(E)=25.427 E(BOND)=1388.077 E(ANGL)=1097.476 | | E(DIHE)=2275.465 E(IMPR)=271.592 E(VDW )=815.487 E(ELEC)=-18327.070 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=32.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.052 E(kin)=32.203 temperature=2.255 | | Etotal =132.543 grad(E)=0.369 E(BOND)=42.036 E(ANGL)=33.570 | | E(DIHE)=9.724 E(IMPR)=17.491 E(VDW )=33.681 E(ELEC)=93.997 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9114.544 E(kin)=3594.281 temperature=251.684 | | Etotal =-12708.825 grad(E)=24.617 E(BOND)=1342.257 E(ANGL)=1032.385 | | E(DIHE)=2280.444 E(IMPR)=234.668 E(VDW )=877.489 E(ELEC)=-18519.952 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=35.711 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9051.844 E(kin)=3583.973 temperature=250.962 | | Etotal =-12635.817 grad(E)=25.025 E(BOND)=1361.261 E(ANGL)=1046.039 | | E(DIHE)=2273.344 E(IMPR)=261.085 E(VDW )=859.523 E(ELEC)=-18478.523 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=32.642 | | 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)=38.315 E(kin)=19.791 temperature=1.386 | | Etotal =45.010 grad(E)=0.187 E(BOND)=32.674 E(ANGL)=21.381 | | E(DIHE)=6.405 E(IMPR)=11.743 E(VDW )=22.363 E(ELEC)=40.230 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8907.488 E(kin)=3595.903 temperature=251.797 | | Etotal =-12503.391 grad(E)=25.293 E(BOND)=1379.138 E(ANGL)=1080.330 | | E(DIHE)=2274.758 E(IMPR)=268.089 E(VDW )=830.166 E(ELEC)=-18377.554 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=32.597 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.994 E(kin)=29.884 temperature=2.093 | | Etotal =145.449 grad(E)=0.372 E(BOND)=41.154 E(ANGL)=38.621 | | E(DIHE)=8.816 E(IMPR)=16.567 E(VDW )=36.795 E(ELEC)=107.364 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9073.789 E(kin)=3582.614 temperature=250.867 | | Etotal =-12656.404 grad(E)=25.074 E(BOND)=1348.955 E(ANGL)=1088.320 | | E(DIHE)=2260.148 E(IMPR)=239.632 E(VDW )=835.044 E(ELEC)=-18473.533 | | E(HARM)=0.000 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=33.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9105.157 E(kin)=3565.194 temperature=249.647 | | Etotal =-12670.351 grad(E)=24.907 E(BOND)=1364.531 E(ANGL)=1051.980 | | E(DIHE)=2272.910 E(IMPR)=251.391 E(VDW )=838.766 E(ELEC)=-18487.680 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=30.418 | | 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)=17.647 E(kin)=21.521 temperature=1.507 | | Etotal =27.141 grad(E)=0.144 E(BOND)=28.670 E(ANGL)=20.300 | | E(DIHE)=5.622 E(IMPR)=10.172 E(VDW )=32.749 E(ELEC)=35.068 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=1.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8956.905 E(kin)=3588.226 temperature=251.260 | | Etotal =-12545.131 grad(E)=25.196 E(BOND)=1375.486 E(ANGL)=1073.243 | | E(DIHE)=2274.296 E(IMPR)=263.915 E(VDW )=832.316 E(ELEC)=-18405.086 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=32.052 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.839 E(kin)=31.023 temperature=2.172 | | Etotal =145.868 grad(E)=0.370 E(BOND)=38.933 E(ANGL)=37.046 | | E(DIHE)=8.175 E(IMPR)=16.852 E(VDW )=36.019 E(ELEC)=105.956 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=2.886 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.01201 0.01043 -0.01314 ang. mom. [amu A/ps] : 31360.53312 -18808.41265 85823.85979 kin. ener. [Kcal/mol] : 0.12180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-9353.353 E(kin)=3209.703 temperature=224.754 | | Etotal =-12563.056 grad(E)=25.968 E(BOND)=1326.686 E(ANGL)=1127.412 | | E(DIHE)=2260.148 E(IMPR)=316.156 E(VDW )=835.044 E(ELEC)=-18473.533 | | E(HARM)=0.000 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=33.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9743.514 E(kin)=3240.414 temperature=226.905 | | Etotal =-12983.927 grad(E)=24.569 E(BOND)=1302.263 E(ANGL)=948.757 | | E(DIHE)=2267.951 E(IMPR)=275.243 E(VDW )=864.855 E(ELEC)=-18684.170 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=29.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9596.425 E(kin)=3260.963 temperature=228.344 | | Etotal =-12857.388 grad(E)=24.880 E(BOND)=1327.442 E(ANGL)=995.657 | | E(DIHE)=2269.848 E(IMPR)=267.451 E(VDW )=829.898 E(ELEC)=-18587.286 | | E(HARM)=0.000 E(CDIH)=9.067 E(NCS )=0.000 E(NOE )=30.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.438 E(kin)=31.953 temperature=2.237 | | Etotal =109.236 grad(E)=0.368 E(BOND)=27.517 E(ANGL)=38.045 | | E(DIHE)=5.587 E(IMPR)=10.796 E(VDW )=18.755 E(ELEC)=75.651 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=1.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9827.161 E(kin)=3252.465 temperature=227.749 | | Etotal =-13079.627 grad(E)=24.181 E(BOND)=1323.222 E(ANGL)=951.421 | | E(DIHE)=2273.534 E(IMPR)=238.386 E(VDW )=870.662 E(ELEC)=-18778.570 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=33.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9800.425 E(kin)=3223.168 temperature=225.697 | | Etotal =-13023.593 grad(E)=24.496 E(BOND)=1312.967 E(ANGL)=978.910 | | E(DIHE)=2273.508 E(IMPR)=251.394 E(VDW )=872.090 E(ELEC)=-18754.070 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=32.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.321 E(kin)=24.075 temperature=1.686 | | Etotal =33.734 grad(E)=0.215 E(BOND)=23.451 E(ANGL)=19.062 | | E(DIHE)=3.332 E(IMPR)=11.427 E(VDW )=11.293 E(ELEC)=28.457 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=4.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9698.425 E(kin)=3242.065 temperature=227.020 | | Etotal =-12940.490 grad(E)=24.688 E(BOND)=1320.205 E(ANGL)=987.283 | | E(DIHE)=2271.678 E(IMPR)=259.423 E(VDW )=850.994 E(ELEC)=-18670.678 | | E(HARM)=0.000 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=31.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.753 E(kin)=34.021 temperature=2.382 | | Etotal =115.937 grad(E)=0.358 E(BOND)=26.570 E(ANGL)=31.233 | | E(DIHE)=4.951 E(IMPR)=13.712 E(VDW )=26.166 E(ELEC)=101.097 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9920.686 E(kin)=3261.251 temperature=228.364 | | Etotal =-13181.937 grad(E)=23.837 E(BOND)=1274.420 E(ANGL)=947.502 | | E(DIHE)=2249.335 E(IMPR)=256.233 E(VDW )=948.958 E(ELEC)=-18897.101 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=30.425 | | 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)=-9879.932 E(kin)=3224.682 temperature=225.803 | | Etotal =-13104.614 grad(E)=24.372 E(BOND)=1308.635 E(ANGL)=980.409 | | E(DIHE)=2254.448 E(IMPR)=247.375 E(VDW )=936.130 E(ELEC)=-18870.492 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=30.418 | | 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)=29.319 E(kin)=20.410 temperature=1.429 | | Etotal =34.014 grad(E)=0.226 E(BOND)=22.089 E(ANGL)=20.520 | | E(DIHE)=8.391 E(IMPR)=8.111 E(VDW )=22.746 E(ELEC)=36.759 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=4.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9758.927 E(kin)=3236.271 temperature=226.615 | | Etotal =-12995.198 grad(E)=24.583 E(BOND)=1316.348 E(ANGL)=984.992 | | E(DIHE)=2265.934 E(IMPR)=255.407 E(VDW )=879.372 E(ELEC)=-18737.283 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=31.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.687 E(kin)=31.267 temperature=2.189 | | Etotal =123.824 grad(E)=0.353 E(BOND)=25.749 E(ANGL)=28.305 | | E(DIHE)=10.285 E(IMPR)=13.399 E(VDW )=47.325 E(ELEC)=127.030 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=3.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9872.376 E(kin)=3252.301 temperature=227.737 | | Etotal =-13124.677 grad(E)=24.134 E(BOND)=1287.074 E(ANGL)=954.875 | | E(DIHE)=2263.103 E(IMPR)=250.409 E(VDW )=884.902 E(ELEC)=-18804.624 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=29.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9885.781 E(kin)=3207.550 temperature=224.603 | | Etotal =-13093.331 grad(E)=24.351 E(BOND)=1307.269 E(ANGL)=969.204 | | E(DIHE)=2253.336 E(IMPR)=254.104 E(VDW )=909.774 E(ELEC)=-18833.989 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=37.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.644 E(kin)=20.560 temperature=1.440 | | Etotal =26.365 grad(E)=0.240 E(BOND)=23.509 E(ANGL)=21.132 | | E(DIHE)=7.022 E(IMPR)=7.296 E(VDW )=35.877 E(ELEC)=39.149 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9790.641 E(kin)=3229.091 temperature=226.112 | | Etotal =-13019.731 grad(E)=24.525 E(BOND)=1314.079 E(ANGL)=981.045 | | E(DIHE)=2262.785 E(IMPR)=255.081 E(VDW )=886.973 E(ELEC)=-18761.459 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=32.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.873 E(kin)=31.521 temperature=2.207 | | Etotal =116.098 grad(E)=0.343 E(BOND)=25.513 E(ANGL)=27.555 | | E(DIHE)=11.019 E(IMPR)=12.177 E(VDW )=46.635 E(ELEC)=119.327 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=4.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.02393 0.01536 0.00743 ang. mom. [amu A/ps] : 30138.66447 23814.22684 125333.75358 kin. ener. [Kcal/mol] : 0.24731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-10236.627 E(kin)=2858.025 temperature=200.128 | | Etotal =-13094.652 grad(E)=24.321 E(BOND)=1267.594 E(ANGL)=988.918 | | E(DIHE)=2263.103 E(IMPR)=265.871 E(VDW )=884.902 E(ELEC)=-18804.624 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=29.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10609.030 E(kin)=2879.194 temperature=201.611 | | Etotal =-13488.223 grad(E)=22.897 E(BOND)=1202.020 E(ANGL)=882.334 | | E(DIHE)=2243.779 E(IMPR)=238.693 E(VDW )=908.162 E(ELEC)=-19002.192 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=31.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10453.530 E(kin)=2901.456 temperature=203.170 | | Etotal =-13354.986 grad(E)=23.163 E(BOND)=1248.225 E(ANGL)=894.163 | | E(DIHE)=2249.766 E(IMPR)=232.364 E(VDW )=874.816 E(ELEC)=-18897.942 | | E(HARM)=0.000 E(CDIH)=9.199 E(NCS )=0.000 E(NOE )=34.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.501 E(kin)=22.894 temperature=1.603 | | Etotal =102.717 grad(E)=0.308 E(BOND)=24.458 E(ANGL)=29.821 | | E(DIHE)=8.257 E(IMPR)=8.333 E(VDW )=35.005 E(ELEC)=80.850 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10740.735 E(kin)=2849.991 temperature=199.566 | | Etotal =-13590.727 grad(E)=22.513 E(BOND)=1231.860 E(ANGL)=848.721 | | E(DIHE)=2272.809 E(IMPR)=219.172 E(VDW )=1027.166 E(ELEC)=-19222.360 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=25.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10693.883 E(kin)=2871.696 temperature=201.086 | | Etotal =-13565.578 grad(E)=22.648 E(BOND)=1220.401 E(ANGL)=868.271 | | E(DIHE)=2256.445 E(IMPR)=224.726 E(VDW )=975.033 E(ELEC)=-19149.593 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=31.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.996 E(kin)=21.746 temperature=1.523 | | Etotal =34.626 grad(E)=0.232 E(BOND)=24.438 E(ANGL)=15.004 | | E(DIHE)=10.706 E(IMPR)=7.241 E(VDW )=54.479 E(ELEC)=81.286 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=5.608 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10573.706 E(kin)=2886.576 temperature=202.128 | | Etotal =-13460.282 grad(E)=22.906 E(BOND)=1234.313 E(ANGL)=881.217 | | E(DIHE)=2253.105 E(IMPR)=228.545 E(VDW )=924.924 E(ELEC)=-19023.767 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=32.770 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.860 E(kin)=26.832 temperature=1.879 | | Etotal =130.239 grad(E)=0.375 E(BOND)=28.129 E(ANGL)=26.922 | | E(DIHE)=10.127 E(IMPR)=8.690 E(VDW )=67.879 E(ELEC)=149.680 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10774.022 E(kin)=2883.229 temperature=201.893 | | Etotal =-13657.251 grad(E)=22.248 E(BOND)=1234.699 E(ANGL)=835.406 | | E(DIHE)=2245.372 E(IMPR)=227.188 E(VDW )=1067.986 E(ELEC)=-19311.728 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=33.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10767.858 E(kin)=2860.568 temperature=200.307 | | Etotal =-13628.426 grad(E)=22.490 E(BOND)=1218.247 E(ANGL)=864.272 | | E(DIHE)=2256.463 E(IMPR)=219.847 E(VDW )=1056.935 E(ELEC)=-19282.021 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=28.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.560 E(kin)=16.105 temperature=1.128 | | Etotal =16.766 grad(E)=0.153 E(BOND)=19.917 E(ANGL)=15.981 | | E(DIHE)=6.478 E(IMPR)=7.968 E(VDW )=17.229 E(ELEC)=31.654 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10638.423 E(kin)=2877.906 temperature=201.521 | | Etotal =-13516.330 grad(E)=22.767 E(BOND)=1228.958 E(ANGL)=875.569 | | E(DIHE)=2254.224 E(IMPR)=225.646 E(VDW )=968.928 E(ELEC)=-19109.852 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=31.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.023 E(kin)=26.772 temperature=1.875 | | Etotal =132.983 grad(E)=0.374 E(BOND)=26.779 E(ANGL)=25.142 | | E(DIHE)=9.212 E(IMPR)=9.398 E(VDW )=83.924 E(ELEC)=173.468 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=4.888 | | 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 616432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10774.624 E(kin)=2864.235 temperature=200.563 | | Etotal =-13638.859 grad(E)=22.598 E(BOND)=1230.107 E(ANGL)=880.351 | | E(DIHE)=2255.523 E(IMPR)=223.212 E(VDW )=985.551 E(ELEC)=-19250.641 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=29.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10787.679 E(kin)=2856.473 temperature=200.020 | | Etotal =-13644.152 grad(E)=22.436 E(BOND)=1214.931 E(ANGL)=864.186 | | E(DIHE)=2256.699 E(IMPR)=217.350 E(VDW )=969.724 E(ELEC)=-19204.387 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=29.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.578 E(kin)=17.615 temperature=1.233 | | Etotal =18.409 grad(E)=0.124 E(BOND)=13.717 E(ANGL)=18.166 | | E(DIHE)=4.273 E(IMPR)=7.326 E(VDW )=41.588 E(ELEC)=53.448 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=2.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10675.737 E(kin)=2872.548 temperature=201.145 | | Etotal =-13548.285 grad(E)=22.684 E(BOND)=1225.451 E(ANGL)=872.723 | | E(DIHE)=2254.843 E(IMPR)=223.572 E(VDW )=969.127 E(ELEC)=-19133.486 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=30.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.983 E(kin)=26.481 temperature=1.854 | | Etotal =128.108 grad(E)=0.360 E(BOND)=24.935 E(ANGL)=24.102 | | E(DIHE)=8.328 E(IMPR)=9.621 E(VDW )=75.597 E(ELEC)=157.982 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.00692 0.01084 0.01561 ang. mom. [amu A/ps] : 24125.80123 -58203.02152-135271.90025 kin. ener. [Kcal/mol] : 0.11712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-11171.422 E(kin)=2443.904 temperature=171.130 | | Etotal =-13615.326 grad(E)=22.683 E(BOND)=1211.435 E(ANGL)=913.684 | | E(DIHE)=2255.523 E(IMPR)=232.083 E(VDW )=985.551 E(ELEC)=-19250.641 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=29.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11480.130 E(kin)=2511.930 temperature=175.894 | | Etotal =-13992.061 grad(E)=21.245 E(BOND)=1159.751 E(ANGL)=805.821 | | E(DIHE)=2256.326 E(IMPR)=204.993 E(VDW )=1095.206 E(ELEC)=-19548.283 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=29.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11363.417 E(kin)=2537.495 temperature=177.684 | | Etotal =-13900.912 grad(E)=21.586 E(BOND)=1164.842 E(ANGL)=814.297 | | E(DIHE)=2254.917 E(IMPR)=206.994 E(VDW )=1013.739 E(ELEC)=-19389.590 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=27.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.395 E(kin)=28.065 temperature=1.965 | | Etotal =94.990 grad(E)=0.277 E(BOND)=20.352 E(ANGL)=26.959 | | E(DIHE)=6.190 E(IMPR)=5.622 E(VDW )=51.790 E(ELEC)=113.010 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11615.955 E(kin)=2515.478 temperature=176.142 | | Etotal =-14131.432 grad(E)=21.091 E(BOND)=1116.567 E(ANGL)=777.036 | | E(DIHE)=2267.545 E(IMPR)=207.183 E(VDW )=1018.395 E(ELEC)=-19556.953 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=26.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11569.279 E(kin)=2515.919 temperature=176.173 | | Etotal =-14085.198 grad(E)=21.161 E(BOND)=1145.648 E(ANGL)=798.037 | | E(DIHE)=2257.992 E(IMPR)=198.581 E(VDW )=1076.217 E(ELEC)=-19596.832 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=26.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.886 E(kin)=19.141 temperature=1.340 | | Etotal =37.857 grad(E)=0.185 E(BOND)=17.451 E(ANGL)=19.118 | | E(DIHE)=5.937 E(IMPR)=4.922 E(VDW )=32.900 E(ELEC)=28.411 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=1.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11466.348 E(kin)=2526.707 temperature=176.929 | | Etotal =-13993.055 grad(E)=21.374 E(BOND)=1155.245 E(ANGL)=806.167 | | E(DIHE)=2256.455 E(IMPR)=202.788 E(VDW )=1044.978 E(ELEC)=-19493.211 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=27.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.868 E(kin)=26.332 temperature=1.844 | | Etotal =117.126 grad(E)=0.317 E(BOND)=21.248 E(ANGL)=24.743 | | E(DIHE)=6.257 E(IMPR)=6.754 E(VDW )=53.462 E(ELEC)=132.388 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=2.171 | | 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 619943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11659.245 E(kin)=2488.311 temperature=174.240 | | Etotal =-14147.556 grad(E)=21.099 E(BOND)=1145.120 E(ANGL)=773.515 | | E(DIHE)=2256.839 E(IMPR)=198.810 E(VDW )=1075.593 E(ELEC)=-19630.579 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=25.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11647.086 E(kin)=2503.884 temperature=175.330 | | Etotal =-14150.970 grad(E)=20.984 E(BOND)=1145.712 E(ANGL)=783.983 | | E(DIHE)=2256.481 E(IMPR)=200.259 E(VDW )=1097.948 E(ELEC)=-19671.647 | | E(HARM)=0.000 E(CDIH)=8.819 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.664 E(kin)=15.069 temperature=1.055 | | Etotal =17.847 grad(E)=0.200 E(BOND)=20.732 E(ANGL)=15.703 | | E(DIHE)=6.172 E(IMPR)=5.919 E(VDW )=40.278 E(ELEC)=47.846 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=3.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11526.594 E(kin)=2519.099 temperature=176.396 | | Etotal =-14045.693 grad(E)=21.244 E(BOND)=1152.067 E(ANGL)=798.772 | | E(DIHE)=2256.463 E(IMPR)=201.945 E(VDW )=1062.635 E(ELEC)=-19552.690 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=27.185 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.528 E(kin)=25.568 temperature=1.790 | | Etotal =121.628 grad(E)=0.338 E(BOND)=21.551 E(ANGL)=24.489 | | E(DIHE)=6.229 E(IMPR)=6.596 E(VDW )=55.405 E(ELEC)=139.724 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11630.509 E(kin)=2474.436 temperature=173.268 | | Etotal =-14104.945 grad(E)=21.442 E(BOND)=1132.393 E(ANGL)=805.925 | | E(DIHE)=2269.496 E(IMPR)=215.514 E(VDW )=1045.122 E(ELEC)=-19611.218 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=26.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11663.858 E(kin)=2495.867 temperature=174.769 | | Etotal =-14159.725 grad(E)=20.977 E(BOND)=1133.440 E(ANGL)=773.768 | | E(DIHE)=2257.299 E(IMPR)=205.938 E(VDW )=1031.382 E(ELEC)=-19601.597 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=31.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.242 E(kin)=17.425 temperature=1.220 | | Etotal =23.627 grad(E)=0.252 E(BOND)=15.152 E(ANGL)=16.179 | | E(DIHE)=5.532 E(IMPR)=8.273 E(VDW )=14.680 E(ELEC)=18.143 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11560.910 E(kin)=2513.291 temperature=175.989 | | Etotal =-14074.201 grad(E)=21.177 E(BOND)=1147.410 E(ANGL)=792.521 | | E(DIHE)=2256.672 E(IMPR)=202.943 E(VDW )=1054.822 E(ELEC)=-19564.917 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=28.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.229 E(kin)=25.834 temperature=1.809 | | Etotal =116.930 grad(E)=0.339 E(BOND)=21.698 E(ANGL)=25.149 | | E(DIHE)=6.073 E(IMPR)=7.262 E(VDW )=50.392 E(ELEC)=123.178 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=3.302 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.00434 -0.00718 0.01775 ang. mom. [amu A/ps] :-155965.02407 -14230.71621-114853.34064 kin. ener. [Kcal/mol] : 0.11039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-11964.093 E(kin)=2116.518 temperature=148.206 | | Etotal =-14080.611 grad(E)=21.545 E(BOND)=1123.074 E(ANGL)=834.963 | | E(DIHE)=2269.496 E(IMPR)=220.128 E(VDW )=1045.122 E(ELEC)=-19611.218 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=26.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12348.143 E(kin)=2158.923 temperature=151.175 | | Etotal =-14507.065 grad(E)=19.868 E(BOND)=1085.002 E(ANGL)=720.652 | | E(DIHE)=2259.781 E(IMPR)=195.967 E(VDW )=1101.373 E(ELEC)=-19903.655 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=28.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12191.992 E(kin)=2189.239 temperature=153.298 | | Etotal =-14381.230 grad(E)=20.294 E(BOND)=1078.803 E(ANGL)=734.879 | | E(DIHE)=2257.580 E(IMPR)=199.375 E(VDW )=1041.263 E(ELEC)=-19730.427 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=29.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.762 E(kin)=28.489 temperature=1.995 | | Etotal =112.714 grad(E)=0.388 E(BOND)=16.484 E(ANGL)=23.916 | | E(DIHE)=4.750 E(IMPR)=6.774 E(VDW )=29.556 E(ELEC)=99.087 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=1.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12438.519 E(kin)=2152.113 temperature=150.698 | | Etotal =-14590.632 grad(E)=19.593 E(BOND)=1057.450 E(ANGL)=690.661 | | E(DIHE)=2259.619 E(IMPR)=187.676 E(VDW )=1198.322 E(ELEC)=-20017.164 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=24.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12405.782 E(kin)=2152.824 temperature=150.748 | | Etotal =-14558.607 grad(E)=19.777 E(BOND)=1069.589 E(ANGL)=715.296 | | E(DIHE)=2252.587 E(IMPR)=190.597 E(VDW )=1153.269 E(ELEC)=-19973.206 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=25.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.048 E(kin)=12.080 temperature=0.846 | | Etotal =21.268 grad(E)=0.171 E(BOND)=16.652 E(ANGL)=14.000 | | E(DIHE)=6.022 E(IMPR)=8.314 E(VDW )=28.513 E(ELEC)=33.649 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12298.887 E(kin)=2171.031 temperature=152.023 | | Etotal =-14469.919 grad(E)=20.036 E(BOND)=1074.196 E(ANGL)=725.087 | | E(DIHE)=2255.084 E(IMPR)=194.986 E(VDW )=1097.266 E(ELEC)=-19851.816 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=27.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.085 E(kin)=28.466 temperature=1.993 | | Etotal =120.183 grad(E)=0.396 E(BOND)=17.197 E(ANGL)=21.906 | | E(DIHE)=5.970 E(IMPR)=8.762 E(VDW )=63.084 E(ELEC)=142.164 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=2.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12466.000 E(kin)=2127.577 temperature=148.980 | | Etotal =-14593.577 grad(E)=19.757 E(BOND)=1072.960 E(ANGL)=709.018 | | E(DIHE)=2251.142 E(IMPR)=198.660 E(VDW )=1163.038 E(ELEC)=-20020.098 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=24.328 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12462.686 E(kin)=2145.294 temperature=150.221 | | Etotal =-14607.980 grad(E)=19.631 E(BOND)=1062.631 E(ANGL)=708.933 | | E(DIHE)=2251.303 E(IMPR)=183.410 E(VDW )=1170.418 E(ELEC)=-20020.325 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=26.891 | | 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)=14.118 E(kin)=15.375 temperature=1.077 | | Etotal =19.088 grad(E)=0.236 E(BOND)=16.309 E(ANGL)=11.758 | | E(DIHE)=4.632 E(IMPR)=7.028 E(VDW )=11.344 E(ELEC)=22.870 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12353.487 E(kin)=2162.452 temperature=151.422 | | Etotal =-14515.939 grad(E)=19.901 E(BOND)=1070.341 E(ANGL)=719.703 | | E(DIHE)=2253.823 E(IMPR)=191.127 E(VDW )=1121.650 E(ELEC)=-19907.986 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=27.283 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.243 E(kin)=27.680 temperature=1.938 | | Etotal =118.265 grad(E)=0.399 E(BOND)=17.763 E(ANGL)=20.591 | | E(DIHE)=5.839 E(IMPR)=9.870 E(VDW )=62.331 E(ELEC)=141.273 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=2.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12485.417 E(kin)=2131.256 temperature=149.238 | | Etotal =-14616.673 grad(E)=19.793 E(BOND)=1054.630 E(ANGL)=737.650 | | E(DIHE)=2257.344 E(IMPR)=203.145 E(VDW )=1175.383 E(ELEC)=-20077.219 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=28.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12476.561 E(kin)=2145.084 temperature=150.206 | | Etotal =-14621.645 grad(E)=19.547 E(BOND)=1056.347 E(ANGL)=710.689 | | E(DIHE)=2252.943 E(IMPR)=196.107 E(VDW )=1153.245 E(ELEC)=-20026.496 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=28.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.313 E(kin)=14.270 temperature=0.999 | | Etotal =16.143 grad(E)=0.263 E(BOND)=18.508 E(ANGL)=16.105 | | E(DIHE)=3.354 E(IMPR)=6.246 E(VDW )=10.344 E(ELEC)=24.526 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.178 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12384.255 E(kin)=2158.110 temperature=151.118 | | Etotal =-14542.366 grad(E)=19.812 E(BOND)=1066.842 E(ANGL)=717.449 | | E(DIHE)=2253.603 E(IMPR)=192.372 E(VDW )=1129.549 E(ELEC)=-19937.613 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=27.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.086 E(kin)=26.117 temperature=1.829 | | Etotal =112.473 grad(E)=0.400 E(BOND)=18.948 E(ANGL)=19.952 | | E(DIHE)=5.341 E(IMPR)=9.352 E(VDW )=55.927 E(ELEC)=133.238 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : 0.00952 0.00302 0.01179 ang. mom. [amu A/ps] : 28277.67661 145925.66844 35332.59752 kin. ener. [Kcal/mol] : 0.06837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-12765.033 E(kin)=1817.925 temperature=127.297 | | Etotal =-14582.958 grad(E)=19.998 E(BOND)=1054.630 E(ANGL)=766.540 | | E(DIHE)=2257.344 E(IMPR)=207.970 E(VDW )=1175.383 E(ELEC)=-20077.219 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=28.444 | | 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 627098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13173.852 E(kin)=1801.412 temperature=126.141 | | Etotal =-14975.263 grad(E)=18.524 E(BOND)=1014.888 E(ANGL)=635.705 | | E(DIHE)=2248.523 E(IMPR)=174.764 E(VDW )=1176.359 E(ELEC)=-20263.111 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=30.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13039.225 E(kin)=1834.540 temperature=128.461 | | Etotal =-14873.765 grad(E)=18.819 E(BOND)=996.002 E(ANGL)=657.480 | | E(DIHE)=2259.576 E(IMPR)=183.665 E(VDW )=1133.312 E(ELEC)=-20137.969 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=26.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.149 E(kin)=33.816 temperature=2.368 | | Etotal =96.956 grad(E)=0.417 E(BOND)=22.508 E(ANGL)=27.081 | | E(DIHE)=3.110 E(IMPR)=4.975 E(VDW )=20.051 E(ELEC)=66.065 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=2.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13272.121 E(kin)=1807.567 temperature=126.572 | | Etotal =-15079.688 grad(E)=17.989 E(BOND)=1010.409 E(ANGL)=630.478 | | E(DIHE)=2249.379 E(IMPR)=167.763 E(VDW )=1262.508 E(ELEC)=-20429.934 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13229.575 E(kin)=1796.966 temperature=125.830 | | Etotal =-15026.540 grad(E)=18.343 E(BOND)=982.770 E(ANGL)=639.190 | | E(DIHE)=2251.221 E(IMPR)=168.682 E(VDW )=1231.071 E(ELEC)=-20334.982 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=26.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.527 E(kin)=13.609 temperature=0.953 | | Etotal =27.282 grad(E)=0.244 E(BOND)=19.879 E(ANGL)=12.973 | | E(DIHE)=4.814 E(IMPR)=5.204 E(VDW )=25.576 E(ELEC)=47.375 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=2.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13134.400 E(kin)=1815.753 temperature=127.145 | | Etotal =-14950.153 grad(E)=18.581 E(BOND)=989.386 E(ANGL)=648.335 | | E(DIHE)=2255.398 E(IMPR)=176.174 E(VDW )=1182.191 E(ELEC)=-20236.476 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=26.532 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.731 E(kin)=31.895 temperature=2.233 | | Etotal =104.439 grad(E)=0.416 E(BOND)=22.241 E(ANGL)=23.119 | | E(DIHE)=5.820 E(IMPR)=9.058 E(VDW )=54.012 E(ELEC)=114.053 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13261.164 E(kin)=1801.590 temperature=126.153 | | Etotal =-15062.755 grad(E)=17.967 E(BOND)=1000.935 E(ANGL)=622.505 | | E(DIHE)=2253.890 E(IMPR)=172.593 E(VDW )=1232.773 E(ELEC)=-20382.033 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=29.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13267.907 E(kin)=1783.521 temperature=124.888 | | Etotal =-15051.428 grad(E)=18.235 E(BOND)=984.600 E(ANGL)=638.502 | | E(DIHE)=2245.379 E(IMPR)=174.391 E(VDW )=1264.106 E(ELEC)=-20392.751 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=26.505 | | 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)=10.387 E(kin)=12.084 temperature=0.846 | | Etotal =15.959 grad(E)=0.215 E(BOND)=18.198 E(ANGL)=13.831 | | E(DIHE)=4.020 E(IMPR)=4.399 E(VDW )=14.277 E(ELEC)=22.453 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=2.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13178.902 E(kin)=1805.009 temperature=126.393 | | Etotal =-14983.911 grad(E)=18.466 E(BOND)=987.790 E(ANGL)=645.057 | | E(DIHE)=2252.059 E(IMPR)=175.579 E(VDW )=1209.496 E(ELEC)=-20288.567 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=26.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.059 E(kin)=30.948 temperature=2.167 | | Etotal =98.162 grad(E)=0.397 E(BOND)=21.101 E(ANGL)=21.014 | | E(DIHE)=7.091 E(IMPR)=7.864 E(VDW )=59.194 E(ELEC)=119.445 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=2.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13267.581 E(kin)=1802.985 temperature=126.251 | | Etotal =-15070.566 grad(E)=17.869 E(BOND)=970.885 E(ANGL)=632.283 | | E(DIHE)=2251.691 E(IMPR)=170.301 E(VDW )=1204.439 E(ELEC)=-20331.214 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=23.419 | | 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)=-13261.779 E(kin)=1785.802 temperature=125.048 | | Etotal =-15047.581 grad(E)=18.225 E(BOND)=981.514 E(ANGL)=637.402 | | E(DIHE)=2249.454 E(IMPR)=169.184 E(VDW )=1208.674 E(ELEC)=-20329.012 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=27.199 | | 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)=4.167 E(kin)=11.488 temperature=0.804 | | Etotal =12.462 grad(E)=0.188 E(BOND)=21.725 E(ANGL)=13.070 | | E(DIHE)=2.297 E(IMPR)=4.672 E(VDW )=6.850 E(ELEC)=21.375 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=3.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13199.621 E(kin)=1800.207 temperature=126.057 | | Etotal =-14999.829 grad(E)=18.406 E(BOND)=986.221 E(ANGL)=643.144 | | E(DIHE)=2251.407 E(IMPR)=173.981 E(VDW )=1209.291 E(ELEC)=-20298.679 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=26.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.292 E(kin)=28.644 temperature=2.006 | | Etotal =89.587 grad(E)=0.371 E(BOND)=21.432 E(ANGL)=19.618 | | E(DIHE)=6.348 E(IMPR)=7.714 E(VDW )=51.379 E(ELEC)=105.458 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=2.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.00286 -0.01442 -0.00044 ang. mom. [amu A/ps] : -1770.13045 -37455.28209 -64232.65154 kin. ener. [Kcal/mol] : 0.06190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-13605.877 E(kin)=1442.050 temperature=100.977 | | Etotal =-15047.927 grad(E)=17.993 E(BOND)=970.885 E(ANGL)=654.922 | | E(DIHE)=2251.691 E(IMPR)=170.301 E(VDW )=1204.439 E(ELEC)=-20331.214 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=23.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13986.383 E(kin)=1457.214 temperature=102.039 | | Etotal =-15443.597 grad(E)=16.297 E(BOND)=915.028 E(ANGL)=535.300 | | E(DIHE)=2245.526 E(IMPR)=155.960 E(VDW )=1175.477 E(ELEC)=-20504.555 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=26.868 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13837.533 E(kin)=1474.629 temperature=103.258 | | Etotal =-15312.162 grad(E)=16.772 E(BOND)=919.760 E(ANGL)=567.983 | | E(DIHE)=2247.663 E(IMPR)=155.991 E(VDW )=1179.279 E(ELEC)=-20417.567 | | E(HARM)=0.000 E(CDIH)=7.440 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)=112.278 E(kin)=22.220 temperature=1.556 | | Etotal =95.620 grad(E)=0.381 E(BOND)=24.070 E(ANGL)=27.566 | | E(DIHE)=2.585 E(IMPR)=3.819 E(VDW )=15.978 E(ELEC)=49.161 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=2.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14045.278 E(kin)=1436.940 temperature=100.619 | | Etotal =-15482.218 grad(E)=16.209 E(BOND)=909.800 E(ANGL)=539.312 | | E(DIHE)=2235.877 E(IMPR)=154.649 E(VDW )=1299.226 E(ELEC)=-20653.907 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=25.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14018.323 E(kin)=1434.691 temperature=100.462 | | Etotal =-15453.014 grad(E)=16.261 E(BOND)=901.471 E(ANGL)=540.821 | | E(DIHE)=2242.669 E(IMPR)=154.509 E(VDW )=1256.461 E(ELEC)=-20581.780 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=26.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.614 E(kin)=10.591 temperature=0.742 | | Etotal =16.033 grad(E)=0.109 E(BOND)=18.527 E(ANGL)=8.400 | | E(DIHE)=4.117 E(IMPR)=5.106 E(VDW )=37.879 E(ELEC)=47.717 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=0.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13927.928 E(kin)=1454.660 temperature=101.860 | | Etotal =-15382.588 grad(E)=16.516 E(BOND)=910.615 E(ANGL)=554.402 | | E(DIHE)=2245.166 E(IMPR)=155.250 E(VDW )=1217.870 E(ELEC)=-20499.674 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=26.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.640 E(kin)=26.490 temperature=1.855 | | Etotal =98.285 grad(E)=0.379 E(BOND)=23.344 E(ANGL)=24.488 | | E(DIHE)=4.249 E(IMPR)=4.569 E(VDW )=48.315 E(ELEC)=95.332 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14035.291 E(kin)=1414.722 temperature=99.064 | | Etotal =-15450.013 grad(E)=16.348 E(BOND)=916.652 E(ANGL)=546.569 | | E(DIHE)=2237.356 E(IMPR)=152.382 E(VDW )=1307.782 E(ELEC)=-20645.862 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=25.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14041.900 E(kin)=1426.560 temperature=99.892 | | Etotal =-15468.459 grad(E)=16.187 E(BOND)=897.419 E(ANGL)=542.439 | | E(DIHE)=2238.615 E(IMPR)=153.282 E(VDW )=1291.304 E(ELEC)=-20627.253 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=27.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.973 E(kin)=10.409 temperature=0.729 | | Etotal =11.779 grad(E)=0.147 E(BOND)=18.947 E(ANGL)=6.965 | | E(DIHE)=2.700 E(IMPR)=5.031 E(VDW )=9.319 E(ELEC)=20.860 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=1.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13965.919 E(kin)=1445.293 temperature=101.204 | | Etotal =-15411.212 grad(E)=16.407 E(BOND)=906.216 E(ANGL)=550.414 | | E(DIHE)=2242.983 E(IMPR)=154.594 E(VDW )=1242.348 E(ELEC)=-20542.200 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=27.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.255 E(kin)=26.065 temperature=1.825 | | Etotal =90.138 grad(E)=0.357 E(BOND)=22.840 E(ANGL)=21.160 | | E(DIHE)=4.899 E(IMPR)=4.818 E(VDW )=52.759 E(ELEC)=99.100 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=1.970 | | 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 631392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14039.168 E(kin)=1421.151 temperature=99.514 | | Etotal =-15460.319 grad(E)=16.355 E(BOND)=896.098 E(ANGL)=550.143 | | E(DIHE)=2252.461 E(IMPR)=151.899 E(VDW )=1287.678 E(ELEC)=-20632.045 | | E(HARM)=0.000 E(CDIH)=7.519 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14039.983 E(kin)=1428.725 temperature=100.044 | | Etotal =-15468.708 grad(E)=16.183 E(BOND)=898.165 E(ANGL)=542.195 | | E(DIHE)=2247.054 E(IMPR)=152.685 E(VDW )=1298.490 E(ELEC)=-20638.442 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.503 E(kin)=8.045 temperature=0.563 | | Etotal =8.796 grad(E)=0.140 E(BOND)=18.371 E(ANGL)=9.488 | | E(DIHE)=4.897 E(IMPR)=3.252 E(VDW )=7.788 E(ELEC)=17.065 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=1.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13984.435 E(kin)=1441.151 temperature=100.914 | | Etotal =-15425.586 grad(E)=16.351 E(BOND)=904.204 E(ANGL)=548.360 | | E(DIHE)=2244.000 E(IMPR)=154.117 E(VDW )=1256.383 E(ELEC)=-20566.261 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=26.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.394 E(kin)=24.025 temperature=1.682 | | Etotal =82.054 grad(E)=0.331 E(BOND)=22.085 E(ANGL)=19.261 | | E(DIHE)=5.206 E(IMPR)=4.554 E(VDW )=51.902 E(ELEC)=95.787 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.00527 -0.00757 -0.00878 ang. mom. [amu A/ps] : 20650.11050 43540.64679 -42372.70739 kin. ener. [Kcal/mol] : 0.04641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-14406.674 E(kin)=1053.645 temperature=73.780 | | Etotal =-15460.319 grad(E)=16.355 E(BOND)=896.098 E(ANGL)=550.143 | | E(DIHE)=2252.461 E(IMPR)=151.899 E(VDW )=1287.678 E(ELEC)=-20632.045 | | E(HARM)=0.000 E(CDIH)=7.519 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 | ------------------------------------------------------------------------------- NBONDS: found 632348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14784.762 E(kin)=1090.613 temperature=76.368 | | Etotal =-15875.376 grad(E)=14.245 E(BOND)=827.423 E(ANGL)=460.569 | | E(DIHE)=2232.258 E(IMPR)=137.352 E(VDW )=1297.454 E(ELEC)=-20861.701 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=22.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14632.529 E(kin)=1117.540 temperature=78.254 | | Etotal =-15750.069 grad(E)=14.727 E(BOND)=834.269 E(ANGL)=484.063 | | E(DIHE)=2241.830 E(IMPR)=135.831 E(VDW )=1269.555 E(ELEC)=-20745.140 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=22.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.065 E(kin)=22.267 temperature=1.559 | | Etotal =99.856 grad(E)=0.441 E(BOND)=15.607 E(ANGL)=18.693 | | E(DIHE)=5.505 E(IMPR)=5.217 E(VDW )=15.642 E(ELEC)=59.492 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=1.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14834.434 E(kin)=1092.165 temperature=76.477 | | Etotal =-15926.600 grad(E)=13.804 E(BOND)=820.823 E(ANGL)=464.009 | | E(DIHE)=2229.047 E(IMPR)=127.458 E(VDW )=1350.899 E(ELEC)=-20946.362 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=23.126 | | 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)=-14810.289 E(kin)=1076.830 temperature=75.403 | | Etotal =-15887.119 grad(E)=14.157 E(BOND)=813.499 E(ANGL)=467.348 | | E(DIHE)=2229.740 E(IMPR)=133.802 E(VDW )=1340.456 E(ELEC)=-20906.155 | | E(HARM)=0.000 E(CDIH)=7.680 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.357 E(kin)=11.529 temperature=0.807 | | Etotal =18.195 grad(E)=0.225 E(BOND)=11.105 E(ANGL)=10.225 | | E(DIHE)=2.488 E(IMPR)=4.878 E(VDW )=15.991 E(ELEC)=29.330 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14721.409 E(kin)=1097.185 temperature=76.829 | | Etotal =-15818.594 grad(E)=14.442 E(BOND)=823.884 E(ANGL)=475.705 | | E(DIHE)=2235.785 E(IMPR)=134.816 E(VDW )=1305.005 E(ELEC)=-20825.648 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.867 E(kin)=26.994 temperature=1.890 | | Etotal =99.231 grad(E)=0.451 E(BOND)=17.068 E(ANGL)=17.229 | | E(DIHE)=7.402 E(IMPR)=5.151 E(VDW )=38.819 E(ELEC)=93.173 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14829.034 E(kin)=1071.822 temperature=75.053 | | Etotal =-15900.857 grad(E)=14.082 E(BOND)=814.559 E(ANGL)=464.190 | | E(DIHE)=2237.555 E(IMPR)=137.317 E(VDW )=1312.226 E(ELEC)=-20897.165 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=23.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14843.489 E(kin)=1070.192 temperature=74.938 | | Etotal =-15913.681 grad(E)=14.048 E(BOND)=812.326 E(ANGL)=461.721 | | E(DIHE)=2234.142 E(IMPR)=134.161 E(VDW )=1331.394 E(ELEC)=-20918.015 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=24.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.801 E(kin)=11.471 temperature=0.803 | | Etotal =13.696 grad(E)=0.206 E(BOND)=8.701 E(ANGL)=8.579 | | E(DIHE)=3.364 E(IMPR)=3.614 E(VDW )=12.327 E(ELEC)=18.254 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=1.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14762.102 E(kin)=1088.187 temperature=76.199 | | Etotal =-15850.290 grad(E)=14.311 E(BOND)=820.031 E(ANGL)=471.044 | | E(DIHE)=2235.237 E(IMPR)=134.598 E(VDW )=1313.802 E(ELEC)=-20856.437 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.309 E(kin)=26.298 temperature=1.841 | | Etotal =92.932 grad(E)=0.430 E(BOND)=15.784 E(ANGL)=16.306 | | E(DIHE)=6.395 E(IMPR)=4.705 E(VDW )=34.785 E(ELEC)=88.286 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=2.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14829.485 E(kin)=1063.596 temperature=74.477 | | Etotal =-15893.080 grad(E)=14.267 E(BOND)=819.115 E(ANGL)=484.874 | | E(DIHE)=2243.118 E(IMPR)=135.231 E(VDW )=1295.950 E(ELEC)=-20899.868 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=21.887 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14831.830 E(kin)=1071.228 temperature=75.011 | | Etotal =-15903.058 grad(E)=14.072 E(BOND)=815.246 E(ANGL)=460.359 | | E(DIHE)=2240.862 E(IMPR)=132.191 E(VDW )=1299.589 E(ELEC)=-20881.360 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=23.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.835 E(kin)=9.743 temperature=0.682 | | Etotal =11.257 grad(E)=0.143 E(BOND)=6.620 E(ANGL)=12.757 | | E(DIHE)=2.742 E(IMPR)=4.119 E(VDW )=10.070 E(ELEC)=14.768 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14779.534 E(kin)=1083.947 temperature=75.902 | | Etotal =-15863.482 grad(E)=14.251 E(BOND)=818.835 E(ANGL)=468.372 | | E(DIHE)=2236.644 E(IMPR)=133.996 E(VDW )=1310.248 E(ELEC)=-20862.668 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=24.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.553 E(kin)=24.420 temperature=1.710 | | Etotal =83.851 grad(E)=0.393 E(BOND)=14.216 E(ANGL)=16.171 | | E(DIHE)=6.203 E(IMPR)=4.683 E(VDW )=31.156 E(ELEC)=77.568 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=2.418 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.00536 -0.00431 0.01093 ang. mom. [amu A/ps] : -25991.24772 16551.06530 -1325.82141 kin. ener. [Kcal/mol] : 0.04773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-15175.973 E(kin)=717.108 temperature=50.214 | | Etotal =-15893.080 grad(E)=14.267 E(BOND)=819.115 E(ANGL)=484.874 | | E(DIHE)=2243.118 E(IMPR)=135.231 E(VDW )=1295.950 E(ELEC)=-20899.868 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=21.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15550.400 E(kin)=728.482 temperature=51.011 | | Etotal =-16278.881 grad(E)=11.678 E(BOND)=731.729 E(ANGL)=387.184 | | E(DIHE)=2234.384 E(IMPR)=118.944 E(VDW )=1353.008 E(ELEC)=-21135.437 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=23.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15422.883 E(kin)=759.458 temperature=53.180 | | Etotal =-16182.341 grad(E)=12.139 E(BOND)=743.068 E(ANGL)=399.188 | | E(DIHE)=2238.821 E(IMPR)=117.059 E(VDW )=1318.572 E(ELEC)=-21028.358 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=23.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.666 E(kin)=29.639 temperature=2.075 | | Etotal =90.039 grad(E)=0.560 E(BOND)=16.183 E(ANGL)=22.346 | | E(DIHE)=3.917 E(IMPR)=3.720 E(VDW )=24.863 E(ELEC)=78.248 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15615.133 E(kin)=720.153 temperature=50.428 | | Etotal =-16335.285 grad(E)=11.249 E(BOND)=729.009 E(ANGL)=382.490 | | E(DIHE)=2225.810 E(IMPR)=105.050 E(VDW )=1394.186 E(ELEC)=-21197.104 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=20.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15588.776 E(kin)=721.647 temperature=50.532 | | Etotal =-16310.422 grad(E)=11.511 E(BOND)=724.428 E(ANGL)=383.085 | | E(DIHE)=2229.715 E(IMPR)=112.004 E(VDW )=1378.045 E(ELEC)=-21167.492 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=23.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.459 E(kin)=9.646 temperature=0.675 | | Etotal =17.828 grad(E)=0.244 E(BOND)=9.475 E(ANGL)=7.897 | | E(DIHE)=2.921 E(IMPR)=3.330 E(VDW )=11.691 E(ELEC)=17.170 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=1.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15505.830 E(kin)=740.552 temperature=51.856 | | Etotal =-16246.382 grad(E)=11.825 E(BOND)=733.748 E(ANGL)=391.136 | | E(DIHE)=2234.268 E(IMPR)=114.532 E(VDW )=1348.308 E(ELEC)=-21097.925 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=23.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.157 E(kin)=29.038 temperature=2.033 | | Etotal =91.179 grad(E)=0.534 E(BOND)=16.208 E(ANGL)=18.592 | | E(DIHE)=5.715 E(IMPR)=4.342 E(VDW )=35.520 E(ELEC)=89.712 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=2.050 | | 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 636791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15618.053 E(kin)=727.050 temperature=50.910 | | Etotal =-16345.103 grad(E)=11.335 E(BOND)=730.541 E(ANGL)=367.761 | | E(DIHE)=2224.564 E(IMPR)=111.307 E(VDW )=1361.149 E(ELEC)=-21170.863 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=22.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15612.454 E(kin)=714.680 temperature=50.044 | | Etotal =-16327.134 grad(E)=11.415 E(BOND)=722.633 E(ANGL)=376.082 | | E(DIHE)=2225.553 E(IMPR)=112.896 E(VDW )=1383.925 E(ELEC)=-21178.843 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=23.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.290 E(kin)=6.565 temperature=0.460 | | Etotal =7.116 grad(E)=0.127 E(BOND)=7.543 E(ANGL)=8.916 | | E(DIHE)=2.016 E(IMPR)=2.397 E(VDW )=13.618 E(ELEC)=14.374 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15541.371 E(kin)=731.928 temperature=51.252 | | Etotal =-16273.299 grad(E)=11.689 E(BOND)=730.043 E(ANGL)=386.118 | | E(DIHE)=2231.363 E(IMPR)=113.986 E(VDW )=1360.181 E(ELEC)=-21124.898 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=23.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.346 E(kin)=26.930 temperature=1.886 | | Etotal =83.716 grad(E)=0.483 E(BOND)=14.885 E(ANGL)=17.530 | | E(DIHE)=6.325 E(IMPR)=3.883 E(VDW )=34.421 E(ELEC)=83.003 | | E(HARM)=0.000 E(CDIH)=1.097 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 | ------------------------------------------------------------------------------- NBONDS: found 638846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15586.959 E(kin)=700.095 temperature=49.023 | | Etotal =-16287.054 grad(E)=11.769 E(BOND)=741.019 E(ANGL)=391.929 | | E(DIHE)=2236.656 E(IMPR)=120.521 E(VDW )=1372.681 E(ELEC)=-21178.670 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=23.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15609.649 E(kin)=709.832 temperature=49.705 | | Etotal =-16319.482 grad(E)=11.433 E(BOND)=725.063 E(ANGL)=379.722 | | E(DIHE)=2230.196 E(IMPR)=112.399 E(VDW )=1365.000 E(ELEC)=-21160.587 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.136 E(kin)=6.871 temperature=0.481 | | Etotal =15.469 grad(E)=0.150 E(BOND)=8.191 E(ANGL)=6.784 | | E(DIHE)=3.597 E(IMPR)=2.742 E(VDW )=14.077 E(ELEC)=13.156 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=1.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15558.441 E(kin)=726.404 temperature=50.865 | | Etotal =-16284.845 grad(E)=11.625 E(BOND)=728.798 E(ANGL)=384.519 | | E(DIHE)=2231.071 E(IMPR)=113.590 E(VDW )=1361.385 E(ELEC)=-21133.820 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=23.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.741 E(kin)=25.441 temperature=1.781 | | Etotal =75.605 grad(E)=0.439 E(BOND)=13.696 E(ANGL)=15.801 | | E(DIHE)=5.788 E(IMPR)=3.696 E(VDW )=30.700 E(ELEC)=73.819 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 velocity [A/ps] : -0.00241 0.00420 -0.01530 ang. mom. [amu A/ps] : -39742.46097 11756.27236 12589.12127 kin. ener. [Kcal/mol] : 0.07373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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)=-15931.849 E(kin)=355.205 temperature=24.873 | | Etotal =-16287.054 grad(E)=11.769 E(BOND)=741.019 E(ANGL)=391.929 | | E(DIHE)=2236.656 E(IMPR)=120.521 E(VDW )=1372.681 E(ELEC)=-21178.670 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=23.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16333.953 E(kin)=373.218 temperature=26.134 | | Etotal =-16707.171 grad(E)=7.981 E(BOND)=642.750 E(ANGL)=298.055 | | E(DIHE)=2227.212 E(IMPR)=90.852 E(VDW )=1385.010 E(ELEC)=-21379.658 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=22.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16187.270 E(kin)=405.964 temperature=28.427 | | Etotal =-16593.234 grad(E)=8.802 E(BOND)=652.151 E(ANGL)=318.335 | | E(DIHE)=2230.898 E(IMPR)=100.724 E(VDW )=1355.196 E(ELEC)=-21277.282 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=20.708 | | 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)=121.785 E(kin)=27.104 temperature=1.898 | | Etotal =99.886 grad(E)=0.758 E(BOND)=16.541 E(ANGL)=20.260 | | E(DIHE)=3.915 E(IMPR)=4.541 E(VDW )=14.195 E(ELEC)=64.682 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16376.748 E(kin)=360.162 temperature=25.220 | | Etotal =-16736.909 grad(E)=7.749 E(BOND)=640.066 E(ANGL)=292.333 | | E(DIHE)=2222.606 E(IMPR)=92.767 E(VDW )=1456.457 E(ELEC)=-21468.679 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=21.863 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16360.337 E(kin)=361.832 temperature=25.337 | | Etotal =-16722.169 grad(E)=7.927 E(BOND)=637.899 E(ANGL)=297.031 | | E(DIHE)=2224.136 E(IMPR)=95.433 E(VDW )=1446.028 E(ELEC)=-21451.006 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=21.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.200 E(kin)=6.583 temperature=0.461 | | Etotal =11.436 grad(E)=0.233 E(BOND)=9.461 E(ANGL)=5.993 | | E(DIHE)=1.753 E(IMPR)=2.502 E(VDW )=23.540 E(ELEC)=33.308 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=0.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16273.803 E(kin)=383.898 temperature=26.882 | | Etotal =-16657.701 grad(E)=8.364 E(BOND)=645.025 E(ANGL)=307.683 | | E(DIHE)=2227.517 E(IMPR)=98.079 E(VDW )=1400.612 E(ELEC)=-21364.144 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=21.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.338 E(kin)=29.595 temperature=2.072 | | Etotal =95.969 grad(E)=0.711 E(BOND)=15.243 E(ANGL)=18.348 | | E(DIHE)=4.542 E(IMPR)=4.521 E(VDW )=49.400 E(ELEC)=100.954 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16372.265 E(kin)=363.766 temperature=25.472 | | Etotal =-16736.031 grad(E)=7.805 E(BOND)=633.701 E(ANGL)=293.977 | | E(DIHE)=2226.885 E(IMPR)=93.903 E(VDW )=1406.977 E(ELEC)=-21420.012 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=22.550 | | 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)=-16375.768 E(kin)=356.634 temperature=24.973 | | Etotal =-16732.402 grad(E)=7.850 E(BOND)=634.781 E(ANGL)=297.184 | | E(DIHE)=2223.307 E(IMPR)=95.105 E(VDW )=1441.802 E(ELEC)=-21452.597 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=22.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.751 E(kin)=4.660 temperature=0.326 | | Etotal =4.894 grad(E)=0.141 E(BOND)=8.587 E(ANGL)=4.087 | | E(DIHE)=1.745 E(IMPR)=2.263 E(VDW )=13.401 E(ELEC)=13.052 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=0.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16307.791 E(kin)=374.810 temperature=26.245 | | Etotal =-16682.602 grad(E)=8.193 E(BOND)=641.610 E(ANGL)=304.183 | | E(DIHE)=2226.114 E(IMPR)=97.087 E(VDW )=1414.342 E(ELEC)=-21393.628 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=21.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.856 E(kin)=27.502 temperature=1.926 | | Etotal =85.954 grad(E)=0.634 E(BOND)=14.241 E(ANGL)=15.953 | | E(DIHE)=4.325 E(IMPR)=4.159 E(VDW )=45.429 E(ELEC)=92.681 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16347.125 E(kin)=351.936 temperature=24.644 | | Etotal =-16699.062 grad(E)=8.134 E(BOND)=646.439 E(ANGL)=309.854 | | E(DIHE)=2230.577 E(IMPR)=99.381 E(VDW )=1405.760 E(ELEC)=-21416.822 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=20.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16361.957 E(kin)=353.841 temperature=24.777 | | Etotal =-16715.798 grad(E)=7.918 E(BOND)=636.089 E(ANGL)=298.150 | | E(DIHE)=2229.375 E(IMPR)=96.092 E(VDW )=1395.118 E(ELEC)=-21397.966 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=21.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.508 E(kin)=3.790 temperature=0.265 | | Etotal =9.760 grad(E)=0.134 E(BOND)=7.778 E(ANGL)=4.776 | | E(DIHE)=2.219 E(IMPR)=2.704 E(VDW )=4.921 E(ELEC)=11.513 | | E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=1.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16321.333 E(kin)=369.568 temperature=25.878 | | Etotal =-16690.901 grad(E)=8.124 E(BOND)=640.230 E(ANGL)=302.675 | | E(DIHE)=2226.929 E(IMPR)=96.839 E(VDW )=1409.536 E(ELEC)=-21394.713 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=21.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.919 E(kin)=25.559 temperature=1.790 | | Etotal =75.970 grad(E)=0.566 E(BOND)=13.151 E(ANGL)=14.262 | | E(DIHE)=4.154 E(IMPR)=3.871 E(VDW )=40.289 E(ELEC)=80.493 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -15.15868 -20.34167 3.89633 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= 14373 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16699.062 grad(E)=8.134 E(BOND)=646.439 E(ANGL)=309.854 | | E(DIHE)=2230.577 E(IMPR)=99.381 E(VDW )=1405.760 E(ELEC)=-21416.822 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=20.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16707.046 grad(E)=7.836 E(BOND)=642.655 E(ANGL)=306.408 | | E(DIHE)=2230.566 E(IMPR)=98.572 E(VDW )=1405.735 E(ELEC)=-21416.703 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=20.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16765.369 grad(E)=5.398 E(BOND)=613.671 E(ANGL)=281.549 | | E(DIHE)=2230.513 E(IMPR)=93.426 E(VDW )=1405.598 E(ELEC)=-21415.640 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=20.240 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16809.061 grad(E)=4.564 E(BOND)=583.808 E(ANGL)=264.840 | | E(DIHE)=2230.638 E(IMPR)=94.181 E(VDW )=1405.787 E(ELEC)=-21413.645 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=20.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16821.098 grad(E)=7.546 E(BOND)=565.113 E(ANGL)=260.326 | | E(DIHE)=2230.250 E(IMPR)=107.480 E(VDW )=1404.207 E(ELEC)=-21413.790 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=20.085 | | E(COUP)=0.000 E(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 =-16830.006 grad(E)=4.203 E(BOND)=570.537 E(ANGL)=261.462 | | E(DIHE)=2230.372 E(IMPR)=91.258 E(VDW )=1404.787 E(ELEC)=-21413.732 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=20.121 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16855.016 grad(E)=2.399 E(BOND)=559.663 E(ANGL)=255.823 | | E(DIHE)=2230.250 E(IMPR)=86.035 E(VDW )=1402.893 E(ELEC)=-21415.001 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=20.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16859.993 grad(E)=2.835 E(BOND)=557.538 E(ANGL)=254.259 | | E(DIHE)=2230.233 E(IMPR)=86.777 E(VDW )=1401.714 E(ELEC)=-21415.878 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=19.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16869.622 grad(E)=3.568 E(BOND)=555.813 E(ANGL)=250.530 | | E(DIHE)=2230.639 E(IMPR)=87.118 E(VDW )=1399.579 E(ELEC)=-21418.588 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=19.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16870.534 grad(E)=2.680 E(BOND)=555.744 E(ANGL)=251.059 | | E(DIHE)=2230.531 E(IMPR)=84.758 E(VDW )=1400.045 E(ELEC)=-21417.971 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=19.898 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16881.556 grad(E)=2.280 E(BOND)=554.197 E(ANGL)=247.408 | | E(DIHE)=2230.702 E(IMPR)=83.587 E(VDW )=1398.160 E(ELEC)=-21420.853 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=19.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16881.884 grad(E)=2.692 E(BOND)=554.302 E(ANGL)=246.929 | | E(DIHE)=2230.748 E(IMPR)=84.547 E(VDW )=1397.795 E(ELEC)=-21421.444 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=19.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.645 grad(E)=2.053 E(BOND)=553.619 E(ANGL)=242.966 | | E(DIHE)=2230.787 E(IMPR)=82.377 E(VDW )=1395.321 E(ELEC)=-21425.990 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=19.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.296 grad(E)=2.504 E(BOND)=554.250 E(ANGL)=242.433 | | E(DIHE)=2230.826 E(IMPR)=83.398 E(VDW )=1394.719 E(ELEC)=-21427.214 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=19.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16905.700 grad(E)=3.110 E(BOND)=554.664 E(ANGL)=239.929 | | E(DIHE)=2230.589 E(IMPR)=85.292 E(VDW )=1392.239 E(ELEC)=-21433.877 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=19.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16906.305 grad(E)=2.447 E(BOND)=554.063 E(ANGL)=240.105 | | E(DIHE)=2230.626 E(IMPR)=83.364 E(VDW )=1392.681 E(ELEC)=-21432.565 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=19.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16918.015 grad(E)=1.954 E(BOND)=554.877 E(ANGL)=237.724 | | E(DIHE)=2230.096 E(IMPR)=82.254 E(VDW )=1390.732 E(ELEC)=-21439.320 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=20.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16918.640 grad(E)=2.418 E(BOND)=555.872 E(ANGL)=237.496 | | E(DIHE)=2229.968 E(IMPR)=83.362 E(VDW )=1390.248 E(ELEC)=-21441.277 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=20.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16933.134 grad(E)=2.031 E(BOND)=556.886 E(ANGL)=234.647 | | E(DIHE)=2229.772 E(IMPR)=82.909 E(VDW )=1388.219 E(ELEC)=-21451.587 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=20.630 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16933.753 grad(E)=2.470 E(BOND)=557.950 E(ANGL)=234.624 | | E(DIHE)=2229.750 E(IMPR)=84.160 E(VDW )=1387.833 E(ELEC)=-21454.198 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=20.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16938.516 grad(E)=4.688 E(BOND)=561.496 E(ANGL)=234.331 | | E(DIHE)=2229.238 E(IMPR)=90.626 E(VDW )=1386.241 E(ELEC)=-21467.119 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=21.238 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16942.722 grad(E)=2.597 E(BOND)=558.798 E(ANGL)=233.859 | | E(DIHE)=2229.424 E(IMPR)=83.922 E(VDW )=1386.716 E(ELEC)=-21461.876 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=21.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16951.849 grad(E)=1.684 E(BOND)=560.506 E(ANGL)=233.555 | | E(DIHE)=2228.982 E(IMPR)=81.157 E(VDW )=1385.793 E(ELEC)=-21468.606 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=21.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16951.852 grad(E)=1.714 E(BOND)=560.583 E(ANGL)=233.573 | | E(DIHE)=2228.975 E(IMPR)=81.192 E(VDW )=1385.782 E(ELEC)=-21468.727 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=21.300 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16957.044 grad(E)=1.415 E(BOND)=559.722 E(ANGL)=232.999 | | E(DIHE)=2228.784 E(IMPR)=80.041 E(VDW )=1385.355 E(ELEC)=-21470.767 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=21.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16957.582 grad(E)=1.894 E(BOND)=559.767 E(ANGL)=233.013 | | E(DIHE)=2228.712 E(IMPR)=80.539 E(VDW )=1385.205 E(ELEC)=-21471.667 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=21.394 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16962.482 grad(E)=2.277 E(BOND)=558.427 E(ANGL)=232.199 | | E(DIHE)=2228.418 E(IMPR)=81.403 E(VDW )=1384.931 E(ELEC)=-21474.658 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=21.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16962.587 grad(E)=1.974 E(BOND)=558.472 E(ANGL)=232.226 | | E(DIHE)=2228.452 E(IMPR)=80.790 E(VDW )=1384.950 E(ELEC)=-21474.281 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=21.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.291 grad(E)=1.467 E(BOND)=556.533 E(ANGL)=231.277 | | E(DIHE)=2228.217 E(IMPR)=80.461 E(VDW )=1384.819 E(ELEC)=-21477.315 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=21.458 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16970.164 grad(E)=1.975 E(BOND)=556.133 E(ANGL)=231.247 | | E(DIHE)=2228.114 E(IMPR)=81.690 E(VDW )=1384.840 E(ELEC)=-21478.871 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=21.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16976.056 grad(E)=2.260 E(BOND)=554.012 E(ANGL)=231.233 | | E(DIHE)=2227.791 E(IMPR)=82.649 E(VDW )=1384.991 E(ELEC)=-21483.390 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=21.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16976.363 grad(E)=1.813 E(BOND)=554.107 E(ANGL)=231.056 | | E(DIHE)=2227.843 E(IMPR)=81.620 E(VDW )=1384.922 E(ELEC)=-21482.570 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=21.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.489 grad(E)=1.417 E(BOND)=552.602 E(ANGL)=231.014 | | E(DIHE)=2227.302 E(IMPR)=81.369 E(VDW )=1385.079 E(ELEC)=-21485.584 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=21.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.491 grad(E)=1.392 E(BOND)=552.605 E(ANGL)=231.001 | | E(DIHE)=2227.312 E(IMPR)=81.321 E(VDW )=1385.074 E(ELEC)=-21485.530 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=21.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.356 grad(E)=1.205 E(BOND)=551.529 E(ANGL)=230.526 | | E(DIHE)=2227.049 E(IMPR)=80.431 E(VDW )=1385.194 E(ELEC)=-21486.850 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=21.461 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16985.684 grad(E)=1.584 E(BOND)=551.399 E(ANGL)=230.533 | | E(DIHE)=2226.955 E(IMPR)=80.739 E(VDW )=1385.267 E(ELEC)=-21487.360 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=21.458 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.745 grad(E)=2.234 E(BOND)=550.867 E(ANGL)=230.043 | | E(DIHE)=2226.781 E(IMPR)=81.327 E(VDW )=1385.580 E(ELEC)=-21490.118 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=21.418 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16988.986 grad(E)=1.726 E(BOND)=550.862 E(ANGL)=230.061 | | E(DIHE)=2226.815 E(IMPR)=80.539 E(VDW )=1385.497 E(ELEC)=-21489.534 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=21.426 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.907 grad(E)=1.122 E(BOND)=550.872 E(ANGL)=229.681 | | E(DIHE)=2226.647 E(IMPR)=79.337 E(VDW )=1385.832 E(ELEC)=-21492.996 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=21.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16995.464 grad(E)=1.446 E(BOND)=551.843 E(ANGL)=230.065 | | E(DIHE)=2226.508 E(IMPR)=79.454 E(VDW )=1386.284 E(ELEC)=-21496.306 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=21.332 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16999.694 grad(E)=1.968 E(BOND)=552.767 E(ANGL)=229.512 | | E(DIHE)=2226.181 E(IMPR)=80.867 E(VDW )=1387.438 E(ELEC)=-21503.050 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=21.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16999.716 grad(E)=1.834 E(BOND)=552.640 E(ANGL)=229.505 | | E(DIHE)=2226.200 E(IMPR)=80.590 E(VDW )=1387.352 E(ELEC)=-21502.600 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=21.265 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.981 grad(E)=1.340 E(BOND)=554.077 E(ANGL)=229.334 | | E(DIHE)=2225.977 E(IMPR)=80.649 E(VDW )=1388.530 E(ELEC)=-21509.071 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=21.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.981 grad(E)=1.344 E(BOND)=554.085 E(ANGL)=229.335 | | E(DIHE)=2225.976 E(IMPR)=80.656 E(VDW )=1388.534 E(ELEC)=-21509.090 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=21.196 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.398 grad(E)=0.964 E(BOND)=553.578 E(ANGL)=228.703 | | E(DIHE)=2225.996 E(IMPR)=80.311 E(VDW )=1389.212 E(ELEC)=-21511.669 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.470 grad(E)=1.379 E(BOND)=553.786 E(ANGL)=228.510 | | E(DIHE)=2226.049 E(IMPR)=80.934 E(VDW )=1389.931 E(ELEC)=-21514.120 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=21.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17011.420 grad(E)=1.917 E(BOND)=553.776 E(ANGL)=228.926 | | E(DIHE)=2225.988 E(IMPR)=80.915 E(VDW )=1391.618 E(ELEC)=-21519.143 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=21.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17011.812 grad(E)=1.384 E(BOND)=553.522 E(ANGL)=228.676 | | E(DIHE)=2225.992 E(IMPR)=80.227 E(VDW )=1391.158 E(ELEC)=-21517.867 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.763 grad(E)=1.387 E(BOND)=553.804 E(ANGL)=229.559 | | E(DIHE)=2225.949 E(IMPR)=79.399 E(VDW )=1392.516 E(ELEC)=-21522.564 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=21.105 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.804 grad(E)=1.232 E(BOND)=553.699 E(ANGL)=229.415 | | E(DIHE)=2225.949 E(IMPR)=79.278 E(VDW )=1392.365 E(ELEC)=-21522.073 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=21.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.723 grad(E)=1.078 E(BOND)=553.838 E(ANGL)=229.769 | | E(DIHE)=2225.683 E(IMPR)=78.763 E(VDW )=1393.385 E(ELEC)=-21525.746 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=21.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.885 grad(E)=1.350 E(BOND)=554.053 E(ANGL)=229.987 | | E(DIHE)=2225.616 E(IMPR)=78.993 E(VDW )=1393.707 E(ELEC)=-21526.836 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=21.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.564 grad(E)=1.529 E(BOND)=554.032 E(ANGL)=229.806 | | E(DIHE)=2225.367 E(IMPR)=79.464 E(VDW )=1395.015 E(ELEC)=-21530.779 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=21.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.610 grad(E)=1.343 E(BOND)=553.969 E(ANGL)=229.783 | | E(DIHE)=2225.393 E(IMPR)=79.176 E(VDW )=1394.856 E(ELEC)=-21530.325 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.772 grad(E)=0.948 E(BOND)=552.998 E(ANGL)=228.735 | | E(DIHE)=2225.385 E(IMPR)=79.033 E(VDW )=1396.198 E(ELEC)=-21532.582 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=21.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17023.867 grad(E)=1.109 E(BOND)=552.955 E(ANGL)=228.627 | | E(DIHE)=2225.392 E(IMPR)=79.263 E(VDW )=1396.490 E(ELEC)=-21533.043 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=21.164 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17025.823 grad(E)=1.411 E(BOND)=551.845 E(ANGL)=227.773 | | E(DIHE)=2225.332 E(IMPR)=79.619 E(VDW )=1397.880 E(ELEC)=-21534.716 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=21.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17025.851 grad(E)=1.256 E(BOND)=551.916 E(ANGL)=227.834 | | E(DIHE)=2225.336 E(IMPR)=79.430 E(VDW )=1397.728 E(ELEC)=-21534.539 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=21.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17027.777 grad(E)=0.983 E(BOND)=551.513 E(ANGL)=227.456 | | E(DIHE)=2225.296 E(IMPR)=79.059 E(VDW )=1399.110 E(ELEC)=-21536.673 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=21.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.779 grad(E)=0.955 E(BOND)=551.511 E(ANGL)=227.459 | | E(DIHE)=2225.297 E(IMPR)=79.036 E(VDW )=1399.070 E(ELEC)=-21536.613 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=21.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17029.482 grad(E)=0.684 E(BOND)=551.733 E(ANGL)=227.603 | | E(DIHE)=2225.208 E(IMPR)=78.616 E(VDW )=1399.823 E(ELEC)=-21538.915 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=21.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17030.140 grad(E)=0.981 E(BOND)=552.348 E(ANGL)=227.998 | | E(DIHE)=2225.138 E(IMPR)=78.722 E(VDW )=1400.698 E(ELEC)=-21541.486 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=21.164 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17032.423 grad(E)=1.190 E(BOND)=553.173 E(ANGL)=228.598 | | E(DIHE)=2224.937 E(IMPR)=78.464 E(VDW )=1402.494 E(ELEC)=-21546.520 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=21.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17032.425 grad(E)=1.151 E(BOND)=553.126 E(ANGL)=228.565 | | E(DIHE)=2224.942 E(IMPR)=78.433 E(VDW )=1402.433 E(ELEC)=-21546.356 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=21.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17034.028 grad(E)=1.475 E(BOND)=553.459 E(ANGL)=228.495 | | E(DIHE)=2224.887 E(IMPR)=78.434 E(VDW )=1404.369 E(ELEC)=-21550.153 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=21.162 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17034.185 grad(E)=1.105 E(BOND)=553.297 E(ANGL)=228.446 | | E(DIHE)=2224.896 E(IMPR)=78.076 E(VDW )=1403.912 E(ELEC)=-21549.281 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=21.163 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17036.082 grad(E)=0.848 E(BOND)=553.186 E(ANGL)=227.859 | | E(DIHE)=2224.692 E(IMPR)=78.017 E(VDW )=1405.336 E(ELEC)=-21551.708 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(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 =-17036.135 grad(E)=0.993 E(BOND)=553.245 E(ANGL)=227.795 | | E(DIHE)=2224.658 E(IMPR)=78.176 E(VDW )=1405.628 E(ELEC)=-21552.190 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=21.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17037.651 grad(E)=1.068 E(BOND)=553.636 E(ANGL)=227.232 | | E(DIHE)=2224.402 E(IMPR)=78.758 E(VDW )=1407.125 E(ELEC)=-21555.403 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=21.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17037.653 grad(E)=1.031 E(BOND)=553.613 E(ANGL)=227.246 | | E(DIHE)=2224.410 E(IMPR)=78.701 E(VDW )=1407.072 E(ELEC)=-21555.292 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=21.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.522 grad(E)=0.797 E(BOND)=554.402 E(ANGL)=227.040 | | E(DIHE)=2224.328 E(IMPR)=78.606 E(VDW )=1408.595 E(ELEC)=-21559.107 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=21.162 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17039.628 grad(E)=0.990 E(BOND)=554.758 E(ANGL)=227.050 | | E(DIHE)=2224.310 E(IMPR)=78.819 E(VDW )=1409.069 E(ELEC)=-21560.258 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=21.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17041.312 grad(E)=1.165 E(BOND)=555.496 E(ANGL)=227.347 | | E(DIHE)=2224.255 E(IMPR)=78.645 E(VDW )=1411.034 E(ELEC)=-21564.744 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=21.242 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17041.321 grad(E)=1.080 E(BOND)=555.419 E(ANGL)=227.309 | | E(DIHE)=2224.258 E(IMPR)=78.576 E(VDW )=1410.891 E(ELEC)=-21564.428 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=21.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17042.940 grad(E)=0.877 E(BOND)=555.480 E(ANGL)=227.552 | | E(DIHE)=2224.218 E(IMPR)=78.111 E(VDW )=1412.856 E(ELEC)=-21567.856 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=21.327 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17042.943 grad(E)=0.838 E(BOND)=555.462 E(ANGL)=227.532 | | E(DIHE)=2224.219 E(IMPR)=78.087 E(VDW )=1412.772 E(ELEC)=-21567.712 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=21.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17044.394 grad(E)=0.589 E(BOND)=554.599 E(ANGL)=227.231 | | E(DIHE)=2224.099 E(IMPR)=77.834 E(VDW )=1413.930 E(ELEC)=-21568.815 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=21.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17044.840 grad(E)=0.827 E(BOND)=554.082 E(ANGL)=227.137 | | E(DIHE)=2224.005 E(IMPR)=77.974 E(VDW )=1415.048 E(ELEC)=-21569.848 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=21.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17046.216 grad(E)=1.204 E(BOND)=553.231 E(ANGL)=226.899 | | E(DIHE)=2223.930 E(IMPR)=78.580 E(VDW )=1417.371 E(ELEC)=-21573.042 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=21.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17046.312 grad(E)=0.946 E(BOND)=553.315 E(ANGL)=226.888 | | E(DIHE)=2223.941 E(IMPR)=78.248 E(VDW )=1416.890 E(ELEC)=-21572.396 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=21.526 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.377 grad(E)=1.058 E(BOND)=553.279 E(ANGL)=227.090 | | E(DIHE)=2223.847 E(IMPR)=78.505 E(VDW )=1418.774 E(ELEC)=-21575.737 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=21.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17047.465 grad(E)=0.804 E(BOND)=553.227 E(ANGL)=227.004 | | E(DIHE)=2223.865 E(IMPR)=78.244 E(VDW )=1418.360 E(ELEC)=-21575.015 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=21.578 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.605 grad(E)=0.611 E(BOND)=553.268 E(ANGL)=227.011 | | E(DIHE)=2223.830 E(IMPR)=78.131 E(VDW )=1419.370 E(ELEC)=-21577.105 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=21.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17048.779 grad(E)=0.843 E(BOND)=553.414 E(ANGL)=227.090 | | E(DIHE)=2223.816 E(IMPR)=78.326 E(VDW )=1419.960 E(ELEC)=-21578.301 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=21.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17049.804 grad(E)=1.106 E(BOND)=553.573 E(ANGL)=226.807 | | E(DIHE)=2223.689 E(IMPR)=78.517 E(VDW )=1421.657 E(ELEC)=-21580.989 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=21.643 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17049.856 grad(E)=0.894 E(BOND)=553.503 E(ANGL)=226.831 | | E(DIHE)=2223.711 E(IMPR)=78.323 E(VDW )=1421.347 E(ELEC)=-21580.505 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.181 grad(E)=0.686 E(BOND)=553.486 E(ANGL)=226.244 | | E(DIHE)=2223.585 E(IMPR)=78.094 E(VDW )=1422.878 E(ELEC)=-21582.378 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=21.647 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17051.255 grad(E)=0.848 E(BOND)=553.558 E(ANGL)=226.125 | | E(DIHE)=2223.551 E(IMPR)=78.198 E(VDW )=1423.345 E(ELEC)=-21582.937 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=21.651 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17052.394 grad(E)=1.036 E(BOND)=554.039 E(ANGL)=225.647 | | E(DIHE)=2223.413 E(IMPR)=78.328 E(VDW )=1425.152 E(ELEC)=-21585.821 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=21.625 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17052.407 grad(E)=0.931 E(BOND)=553.971 E(ANGL)=225.676 | | E(DIHE)=2223.426 E(IMPR)=78.236 E(VDW )=1424.974 E(ELEC)=-21585.541 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=21.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.733 grad(E)=0.623 E(BOND)=554.694 E(ANGL)=225.534 | | E(DIHE)=2223.247 E(IMPR)=78.093 E(VDW )=1426.688 E(ELEC)=-21588.807 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=21.580 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17053.764 grad(E)=0.713 E(BOND)=554.875 E(ANGL)=225.542 | | E(DIHE)=2223.217 E(IMPR)=78.177 E(VDW )=1426.999 E(ELEC)=-21589.387 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=21.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.925 grad(E)=0.516 E(BOND)=555.183 E(ANGL)=225.688 | | E(DIHE)=2223.149 E(IMPR)=78.131 E(VDW )=1428.166 E(ELEC)=-21592.067 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=21.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17055.214 grad(E)=0.732 E(BOND)=555.653 E(ANGL)=225.951 | | E(DIHE)=2223.099 E(IMPR)=78.341 E(VDW )=1429.125 E(ELEC)=-21594.222 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=21.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17055.894 grad(E)=1.385 E(BOND)=555.958 E(ANGL)=226.200 | | E(DIHE)=2222.969 E(IMPR)=78.932 E(VDW )=1431.324 E(ELEC)=-21598.043 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=21.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17056.161 grad(E)=0.869 E(BOND)=555.755 E(ANGL)=226.058 | | E(DIHE)=2223.011 E(IMPR)=78.396 E(VDW )=1430.552 E(ELEC)=-21596.721 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=21.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.206 grad(E)=0.715 E(BOND)=555.628 E(ANGL)=226.052 | | E(DIHE)=2222.927 E(IMPR)=78.287 E(VDW )=1432.048 E(ELEC)=-21598.852 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=21.378 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17057.217 grad(E)=0.791 E(BOND)=555.636 E(ANGL)=226.068 | | E(DIHE)=2222.918 E(IMPR)=78.339 E(VDW )=1432.222 E(ELEC)=-21599.096 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=21.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.369 grad(E)=0.612 E(BOND)=555.435 E(ANGL)=226.120 | | E(DIHE)=2222.806 E(IMPR)=78.130 E(VDW )=1433.577 E(ELEC)=-21601.073 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=21.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17058.492 grad(E)=0.813 E(BOND)=555.435 E(ANGL)=226.206 | | E(DIHE)=2222.759 E(IMPR)=78.259 E(VDW )=1434.199 E(ELEC)=-21601.961 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=21.296 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17059.360 grad(E)=1.157 E(BOND)=555.547 E(ANGL)=226.526 | | E(DIHE)=2222.580 E(IMPR)=78.440 E(VDW )=1436.233 E(ELEC)=-21605.270 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=21.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17059.459 grad(E)=0.856 E(BOND)=555.462 E(ANGL)=226.410 | | E(DIHE)=2222.622 E(IMPR)=78.194 E(VDW )=1435.734 E(ELEC)=-21604.471 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=21.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17060.516 grad(E)=0.634 E(BOND)=555.654 E(ANGL)=226.683 | | E(DIHE)=2222.438 E(IMPR)=78.071 E(VDW )=1437.287 E(ELEC)=-21607.229 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=21.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17060.526 grad(E)=0.695 E(BOND)=555.698 E(ANGL)=226.727 | | E(DIHE)=2222.419 E(IMPR)=78.115 E(VDW )=1437.451 E(ELEC)=-21607.516 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=21.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.445 grad(E)=0.563 E(BOND)=555.538 E(ANGL)=226.575 | | E(DIHE)=2222.258 E(IMPR)=78.263 E(VDW )=1438.600 E(ELEC)=-21609.214 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=21.190 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17061.548 grad(E)=0.757 E(BOND)=555.548 E(ANGL)=226.557 | | E(DIHE)=2222.185 E(IMPR)=78.506 E(VDW )=1439.143 E(ELEC)=-21610.004 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=21.189 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17062.355 grad(E)=0.795 E(BOND)=555.166 E(ANGL)=226.294 | | E(DIHE)=2222.016 E(IMPR)=78.617 E(VDW )=1440.897 E(ELEC)=-21611.815 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=21.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17062.392 grad(E)=0.644 E(BOND)=555.198 E(ANGL)=226.316 | | E(DIHE)=2222.044 E(IMPR)=78.484 E(VDW )=1440.587 E(ELEC)=-21611.500 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=21.200 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.282 grad(E)=0.467 E(BOND)=554.799 E(ANGL)=226.155 | | E(DIHE)=2221.902 E(IMPR)=78.392 E(VDW )=1441.667 E(ELEC)=-21612.682 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=21.205 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.506 grad(E)=0.663 E(BOND)=554.646 E(ANGL)=226.130 | | E(DIHE)=2221.790 E(IMPR)=78.514 E(VDW )=1442.558 E(ELEC)=-21613.639 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=21.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17064.245 grad(E)=1.087 E(BOND)=554.971 E(ANGL)=226.352 | | E(DIHE)=2221.706 E(IMPR)=78.696 E(VDW )=1444.654 E(ELEC)=-21617.123 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=21.231 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17064.339 grad(E)=0.799 E(BOND)=554.834 E(ANGL)=226.259 | | E(DIHE)=2221.725 E(IMPR)=78.473 E(VDW )=1444.121 E(ELEC)=-21616.248 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=21.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.172 grad(E)=0.696 E(BOND)=555.368 E(ANGL)=226.613 | | E(DIHE)=2221.697 E(IMPR)=78.222 E(VDW )=1445.615 E(ELEC)=-21619.190 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=21.258 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.172 grad(E)=0.696 E(BOND)=555.368 E(ANGL)=226.612 | | E(DIHE)=2221.697 E(IMPR)=78.222 E(VDW )=1445.614 E(ELEC)=-21619.187 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=21.258 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.016 grad(E)=0.519 E(BOND)=555.657 E(ANGL)=226.607 | | E(DIHE)=2221.659 E(IMPR)=77.945 E(VDW )=1446.774 E(ELEC)=-21621.195 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=21.308 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17066.150 grad(E)=0.707 E(BOND)=555.916 E(ANGL)=226.667 | | E(DIHE)=2221.642 E(IMPR)=77.972 E(VDW )=1447.464 E(ELEC)=-21622.370 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=21.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17066.821 grad(E)=0.999 E(BOND)=556.141 E(ANGL)=226.167 | | E(DIHE)=2221.637 E(IMPR)=78.091 E(VDW )=1449.312 E(ELEC)=-21624.851 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=21.436 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17066.895 grad(E)=0.742 E(BOND)=556.047 E(ANGL)=226.259 | | E(DIHE)=2221.637 E(IMPR)=77.905 E(VDW )=1448.866 E(ELEC)=-21624.260 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=21.412 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.778 grad(E)=0.538 E(BOND)=556.115 E(ANGL)=225.633 | | E(DIHE)=2221.697 E(IMPR)=77.763 E(VDW )=1450.266 E(ELEC)=-21626.009 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=21.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17067.810 grad(E)=0.637 E(BOND)=556.177 E(ANGL)=225.518 | | E(DIHE)=2221.712 E(IMPR)=77.818 E(VDW )=1450.593 E(ELEC)=-21626.410 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=21.508 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.579 grad(E)=0.651 E(BOND)=556.375 E(ANGL)=225.251 | | E(DIHE)=2221.717 E(IMPR)=77.982 E(VDW )=1451.854 E(ELEC)=-21628.576 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=21.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17068.595 grad(E)=0.752 E(BOND)=556.432 E(ANGL)=225.221 | | E(DIHE)=2221.719 E(IMPR)=78.079 E(VDW )=1452.069 E(ELEC)=-21628.941 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.494 grad(E)=0.547 E(BOND)=556.779 E(ANGL)=225.447 | | E(DIHE)=2221.651 E(IMPR)=77.995 E(VDW )=1453.509 E(ELEC)=-21631.730 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=21.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17069.513 grad(E)=0.626 E(BOND)=556.871 E(ANGL)=225.507 | | E(DIHE)=2221.641 E(IMPR)=78.051 E(VDW )=1453.755 E(ELEC)=-21632.200 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=21.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.411 grad(E)=0.462 E(BOND)=556.617 E(ANGL)=225.683 | | E(DIHE)=2221.507 E(IMPR)=77.893 E(VDW )=1454.864 E(ELEC)=-21633.899 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=21.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.612 grad(E)=0.650 E(BOND)=556.584 E(ANGL)=225.915 | | E(DIHE)=2221.412 E(IMPR)=77.953 E(VDW )=1455.706 E(ELEC)=-21635.164 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=21.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-17070.839 grad(E)=1.348 E(BOND)=555.744 E(ANGL)=225.573 | | E(DIHE)=2221.356 E(IMPR)=78.616 E(VDW )=1457.664 E(ELEC)=-21636.909 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=21.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0002 ----------------------- | Etotal =-17071.224 grad(E)=0.703 E(BOND)=556.032 E(ANGL)=225.669 | | E(DIHE)=2221.378 E(IMPR)=77.993 E(VDW )=1456.790 E(ELEC)=-21636.141 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=21.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.950 grad(E)=0.503 E(BOND)=555.470 E(ANGL)=225.239 | | E(DIHE)=2221.410 E(IMPR)=77.973 E(VDW )=1457.811 E(ELEC)=-21636.954 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=21.796 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.976 grad(E)=0.596 E(BOND)=555.379 E(ANGL)=225.163 | | E(DIHE)=2221.419 E(IMPR)=78.043 E(VDW )=1458.044 E(ELEC)=-21637.137 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=21.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.641 grad(E)=0.533 E(BOND)=555.159 E(ANGL)=225.237 | | E(DIHE)=2221.379 E(IMPR)=77.898 E(VDW )=1458.952 E(ELEC)=-21638.367 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=21.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17072.689 grad(E)=0.683 E(BOND)=555.124 E(ANGL)=225.291 | | E(DIHE)=2221.368 E(IMPR)=77.952 E(VDW )=1459.274 E(ELEC)=-21638.797 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=21.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.226 grad(E)=0.822 E(BOND)=555.162 E(ANGL)=225.760 | | E(DIHE)=2221.292 E(IMPR)=77.961 E(VDW )=1460.541 E(ELEC)=-21640.999 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=21.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.261 grad(E)=0.650 E(BOND)=555.131 E(ANGL)=225.650 | | E(DIHE)=2221.307 E(IMPR)=77.863 E(VDW )=1460.288 E(ELEC)=-21640.564 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=21.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.961 grad(E)=0.463 E(BOND)=555.185 E(ANGL)=225.826 | | E(DIHE)=2221.297 E(IMPR)=77.792 E(VDW )=1461.174 E(ELEC)=-21642.251 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=21.703 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17074.042 grad(E)=0.605 E(BOND)=555.275 E(ANGL)=225.952 | | E(DIHE)=2221.297 E(IMPR)=77.891 E(VDW )=1461.602 E(ELEC)=-21643.055 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=21.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.817 grad(E)=0.550 E(BOND)=555.266 E(ANGL)=225.688 | | E(DIHE)=2221.305 E(IMPR)=77.843 E(VDW )=1462.704 E(ELEC)=-21644.525 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17074.841 grad(E)=0.649 E(BOND)=555.301 E(ANGL)=225.657 | | E(DIHE)=2221.308 E(IMPR)=77.904 E(VDW )=1462.939 E(ELEC)=-21644.833 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=21.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.455 grad(E)=0.758 E(BOND)=555.470 E(ANGL)=225.344 | | E(DIHE)=2221.226 E(IMPR)=78.062 E(VDW )=1464.224 E(ELEC)=-21646.531 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=21.469 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.490 grad(E)=0.606 E(BOND)=555.408 E(ANGL)=225.382 | | E(DIHE)=2221.240 E(IMPR)=77.938 E(VDW )=1463.980 E(ELEC)=-21646.213 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=21.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.204 grad(E)=0.472 E(BOND)=555.638 E(ANGL)=225.431 | | E(DIHE)=2221.176 E(IMPR)=77.702 E(VDW )=1464.902 E(ELEC)=-21647.747 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=21.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17076.269 grad(E)=0.606 E(BOND)=555.795 E(ANGL)=225.494 | | E(DIHE)=2221.153 E(IMPR)=77.714 E(VDW )=1465.279 E(ELEC)=-21648.365 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=21.403 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17076.627 grad(E)=1.040 E(BOND)=556.444 E(ANGL)=225.734 | | E(DIHE)=2221.138 E(IMPR)=77.904 E(VDW )=1466.619 E(ELEC)=-21651.061 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=21.327 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17076.772 grad(E)=0.653 E(BOND)=556.173 E(ANGL)=225.619 | | E(DIHE)=2221.142 E(IMPR)=77.652 E(VDW )=1466.147 E(ELEC)=-21650.122 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=21.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.405 grad(E)=0.451 E(BOND)=556.578 E(ANGL)=225.725 | | E(DIHE)=2221.114 E(IMPR)=77.528 E(VDW )=1466.962 E(ELEC)=-21651.895 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=21.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17077.449 grad(E)=0.561 E(BOND)=556.769 E(ANGL)=225.789 | | E(DIHE)=2221.105 E(IMPR)=77.573 E(VDW )=1467.247 E(ELEC)=-21652.508 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=21.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.019 grad(E)=0.520 E(BOND)=556.880 E(ANGL)=225.563 | | E(DIHE)=2221.080 E(IMPR)=77.546 E(VDW )=1468.014 E(ELEC)=-21653.615 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=21.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17078.047 grad(E)=0.635 E(BOND)=556.942 E(ANGL)=225.522 | | E(DIHE)=2221.074 E(IMPR)=77.610 E(VDW )=1468.228 E(ELEC)=-21653.920 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=21.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.569 grad(E)=0.676 E(BOND)=556.852 E(ANGL)=225.220 | | E(DIHE)=2221.032 E(IMPR)=77.672 E(VDW )=1469.117 E(ELEC)=-21654.903 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=21.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17078.578 grad(E)=0.596 E(BOND)=556.850 E(ANGL)=225.246 | | E(DIHE)=2221.037 E(IMPR)=77.621 E(VDW )=1469.015 E(ELEC)=-21654.792 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=21.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.170 grad(E)=0.431 E(BOND)=556.603 E(ANGL)=225.137 | | E(DIHE)=2220.970 E(IMPR)=77.543 E(VDW )=1469.751 E(ELEC)=-21655.614 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17079.251 grad(E)=0.554 E(BOND)=556.540 E(ANGL)=225.121 | | E(DIHE)=2220.936 E(IMPR)=77.615 E(VDW )=1470.147 E(ELEC)=-21656.049 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=21.206 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17079.843 grad(E)=0.599 E(BOND)=556.604 E(ANGL)=225.358 | | E(DIHE)=2220.760 E(IMPR)=77.673 E(VDW )=1471.079 E(ELEC)=-21657.799 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=21.212 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.843 grad(E)=0.596 E(BOND)=556.603 E(ANGL)=225.356 | | E(DIHE)=2220.761 E(IMPR)=77.672 E(VDW )=1471.075 E(ELEC)=-21657.792 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=21.212 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.340 grad(E)=0.612 E(BOND)=556.875 E(ANGL)=225.672 | | E(DIHE)=2220.594 E(IMPR)=77.685 E(VDW )=1471.970 E(ELEC)=-21659.651 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=21.231 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.353 grad(E)=0.526 E(BOND)=556.819 E(ANGL)=225.616 | | E(DIHE)=2220.616 E(IMPR)=77.633 E(VDW )=1471.844 E(ELEC)=-21659.393 | | E(HARM)=0.000 E(CDIH)=5.284 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.873 grad(E)=0.416 E(BOND)=556.754 E(ANGL)=225.600 | | E(DIHE)=2220.606 E(IMPR)=77.481 E(VDW )=1472.427 E(ELEC)=-21660.254 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=21.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17080.937 grad(E)=0.543 E(BOND)=556.782 E(ANGL)=225.630 | | E(DIHE)=2220.602 E(IMPR)=77.493 E(VDW )=1472.720 E(ELEC)=-21660.680 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=21.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17081.283 grad(E)=0.838 E(BOND)=556.491 E(ANGL)=225.469 | | E(DIHE)=2220.592 E(IMPR)=77.643 E(VDW )=1473.547 E(ELEC)=-21661.553 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=21.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17081.353 grad(E)=0.584 E(BOND)=556.546 E(ANGL)=225.495 | | E(DIHE)=2220.594 E(IMPR)=77.485 E(VDW )=1473.305 E(ELEC)=-21661.301 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=21.258 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.881 grad(E)=0.411 E(BOND)=556.382 E(ANGL)=225.362 | | E(DIHE)=2220.553 E(IMPR)=77.402 E(VDW )=1473.892 E(ELEC)=-21662.017 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=21.257 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17081.923 grad(E)=0.498 E(BOND)=556.369 E(ANGL)=225.343 | | E(DIHE)=2220.539 E(IMPR)=77.438 E(VDW )=1474.114 E(ELEC)=-21662.283 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=21.257 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17082.376 grad(E)=0.522 E(BOND)=556.735 E(ANGL)=225.291 | | E(DIHE)=2220.531 E(IMPR)=77.548 E(VDW )=1474.656 E(ELEC)=-21663.705 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=21.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17082.385 grad(E)=0.592 E(BOND)=556.809 E(ANGL)=225.294 | | E(DIHE)=2220.531 E(IMPR)=77.598 E(VDW )=1474.743 E(ELEC)=-21663.930 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=21.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.813 grad(E)=0.600 E(BOND)=557.353 E(ANGL)=225.274 | | E(DIHE)=2220.552 E(IMPR)=77.678 E(VDW )=1475.293 E(ELEC)=-21665.557 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=21.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17082.815 grad(E)=0.558 E(BOND)=557.309 E(ANGL)=225.271 | | E(DIHE)=2220.550 E(IMPR)=77.652 E(VDW )=1475.254 E(ELEC)=-21665.445 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=21.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.273 grad(E)=0.414 E(BOND)=557.414 E(ANGL)=225.056 | | E(DIHE)=2220.573 E(IMPR)=77.687 E(VDW )=1475.697 E(ELEC)=-21666.324 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=21.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.333 grad(E)=0.514 E(BOND)=557.518 E(ANGL)=224.977 | | E(DIHE)=2220.589 E(IMPR)=77.787 E(VDW )=1475.928 E(ELEC)=-21666.775 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=21.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17083.871 grad(E)=0.460 E(BOND)=557.125 E(ANGL)=224.701 | | E(DIHE)=2220.553 E(IMPR)=77.884 E(VDW )=1476.373 E(ELEC)=-21667.217 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=21.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.886 grad(E)=0.532 E(BOND)=557.075 E(ANGL)=224.664 | | E(DIHE)=2220.547 E(IMPR)=77.944 E(VDW )=1476.464 E(ELEC)=-21667.304 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=21.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17084.197 grad(E)=0.772 E(BOND)=556.881 E(ANGL)=224.720 | | E(DIHE)=2220.510 E(IMPR)=77.913 E(VDW )=1477.022 E(ELEC)=-21668.039 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=21.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17084.271 grad(E)=0.536 E(BOND)=556.904 E(ANGL)=224.682 | | E(DIHE)=2220.520 E(IMPR)=77.818 E(VDW )=1476.849 E(ELEC)=-21667.816 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=21.458 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17084.724 grad(E)=0.439 E(BOND)=557.058 E(ANGL)=224.792 | | E(DIHE)=2220.483 E(IMPR)=77.701 E(VDW )=1477.166 E(ELEC)=-21668.740 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=21.508 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17084.738 grad(E)=0.509 E(BOND)=557.113 E(ANGL)=224.830 | | E(DIHE)=2220.476 E(IMPR)=77.716 E(VDW )=1477.235 E(ELEC)=-21668.936 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=21.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17085.116 grad(E)=0.592 E(BOND)=557.346 E(ANGL)=224.786 | | E(DIHE)=2220.482 E(IMPR)=77.773 E(VDW )=1477.573 E(ELEC)=-21669.954 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=21.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17085.116 grad(E)=0.571 E(BOND)=557.334 E(ANGL)=224.786 | | E(DIHE)=2220.482 E(IMPR)=77.761 E(VDW )=1477.560 E(ELEC)=-21669.914 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=21.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17085.553 grad(E)=0.423 E(BOND)=557.402 E(ANGL)=224.557 | | E(DIHE)=2220.485 E(IMPR)=77.723 E(VDW )=1477.856 E(ELEC)=-21670.499 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=21.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17085.564 grad(E)=0.475 E(BOND)=557.433 E(ANGL)=224.527 | | E(DIHE)=2220.487 E(IMPR)=77.751 E(VDW )=1477.912 E(ELEC)=-21670.607 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=21.601 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17085.929 grad(E)=0.474 E(BOND)=557.164 E(ANGL)=224.292 | | E(DIHE)=2220.455 E(IMPR)=77.673 E(VDW )=1478.109 E(ELEC)=-21670.553 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=21.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17085.952 grad(E)=0.588 E(BOND)=557.102 E(ANGL)=224.231 | | E(DIHE)=2220.445 E(IMPR)=77.700 E(VDW )=1478.173 E(ELEC)=-21670.536 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.318 grad(E)=0.508 E(BOND)=556.886 E(ANGL)=224.095 | | E(DIHE)=2220.420 E(IMPR)=77.522 E(VDW )=1478.412 E(ELEC)=-21670.570 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=21.598 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17086.319 grad(E)=0.484 E(BOND)=556.893 E(ANGL)=224.099 | | E(DIHE)=2220.421 E(IMPR)=77.519 E(VDW )=1478.399 E(ELEC)=-21670.568 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=21.598 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.677 grad(E)=0.371 E(BOND)=556.939 E(ANGL)=224.106 | | E(DIHE)=2220.443 E(IMPR)=77.519 E(VDW )=1478.467 E(ELEC)=-21671.048 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=21.576 | | 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= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.818 grad(E)=0.486 E(BOND)=557.085 E(ANGL)=224.174 | | E(DIHE)=2220.469 E(IMPR)=77.614 E(VDW )=1478.550 E(ELEC)=-21671.592 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=21.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17087.129 grad(E)=0.743 E(BOND)=557.552 E(ANGL)=224.391 | | E(DIHE)=2220.606 E(IMPR)=77.660 E(VDW )=1478.673 E(ELEC)=-21672.868 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=21.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17087.180 grad(E)=0.542 E(BOND)=557.396 E(ANGL)=224.314 | | E(DIHE)=2220.568 E(IMPR)=77.561 E(VDW )=1478.637 E(ELEC)=-21672.520 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=21.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17087.560 grad(E)=0.471 E(BOND)=557.653 E(ANGL)=224.349 | | E(DIHE)=2220.632 E(IMPR)=77.438 E(VDW )=1478.756 E(ELEC)=-21673.212 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=21.436 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17087.561 grad(E)=0.490 E(BOND)=557.670 E(ANGL)=224.353 | | E(DIHE)=2220.635 E(IMPR)=77.441 E(VDW )=1478.762 E(ELEC)=-21673.247 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=21.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17087.894 grad(E)=0.462 E(BOND)=557.641 E(ANGL)=224.141 | | E(DIHE)=2220.658 E(IMPR)=77.402 E(VDW )=1478.873 E(ELEC)=-21673.368 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=21.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17087.900 grad(E)=0.514 E(BOND)=557.646 E(ANGL)=224.115 | | E(DIHE)=2220.661 E(IMPR)=77.424 E(VDW )=1478.891 E(ELEC)=-21673.387 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=21.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.248 grad(E)=0.486 E(BOND)=557.581 E(ANGL)=223.980 | | E(DIHE)=2220.678 E(IMPR)=77.382 E(VDW )=1478.971 E(ELEC)=-21673.509 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=21.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17088.249 grad(E)=0.499 E(BOND)=557.582 E(ANGL)=223.977 | | E(DIHE)=2220.679 E(IMPR)=77.387 E(VDW )=1478.974 E(ELEC)=-21673.512 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=21.290 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.666 grad(E)=0.401 E(BOND)=557.688 E(ANGL)=224.188 | | E(DIHE)=2220.692 E(IMPR)=77.234 E(VDW )=1479.003 E(ELEC)=-21674.077 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=21.229 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17088.682 grad(E)=0.483 E(BOND)=557.736 E(ANGL)=224.258 | | E(DIHE)=2220.696 E(IMPR)=77.237 E(VDW )=1479.012 E(ELEC)=-21674.213 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=21.215 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.948 grad(E)=0.642 E(BOND)=558.070 E(ANGL)=224.701 | | E(DIHE)=2220.676 E(IMPR)=77.140 E(VDW )=1479.079 E(ELEC)=-21675.165 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=21.158 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17088.984 grad(E)=0.461 E(BOND)=557.964 E(ANGL)=224.575 | | E(DIHE)=2220.681 E(IMPR)=77.096 E(VDW )=1479.061 E(ELEC)=-21674.921 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=21.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.352 grad(E)=0.310 E(BOND)=558.095 E(ANGL)=224.678 | | E(DIHE)=2220.614 E(IMPR)=76.995 E(VDW )=1479.126 E(ELEC)=-21675.401 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=21.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17089.397 grad(E)=0.404 E(BOND)=558.202 E(ANGL)=224.757 | | E(DIHE)=2220.581 E(IMPR)=77.005 E(VDW )=1479.162 E(ELEC)=-21675.640 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=21.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17089.780 grad(E)=0.351 E(BOND)=557.850 E(ANGL)=224.445 | | E(DIHE)=2220.505 E(IMPR)=77.183 E(VDW )=1479.214 E(ELEC)=-21675.489 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=21.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17089.798 grad(E)=0.431 E(BOND)=557.783 E(ANGL)=224.382 | | E(DIHE)=2220.485 E(IMPR)=77.262 E(VDW )=1479.230 E(ELEC)=-21675.448 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=21.117 | | 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 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.814 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.234 E(NOE)= 2.728 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 46 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.579 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.159 E(NOE)= 1.262 ========== spectrum 1 restraint 79 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.754 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.067 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.117 E(NOE)= 0.685 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.656 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.814 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.234 E(NOE)= 2.728 ========== spectrum 1 restraint 122 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.546 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.156 E(NOE)= 1.221 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.486 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.136 E(NOE)= 0.928 ========== spectrum 1 restraint 560 ========== set-i-atoms 20 LYS HB1 set-j-atoms 21 SER HN R= 4.148 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.048 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.158 E(NOE)= 1.242 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.380 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.150 E(NOE)= 1.129 ========== spectrum 1 restraint 696 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB2 R= 3.902 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.799 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.159 E(NOE)= 1.263 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 13 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 13 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.180659E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.784 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.783868 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.272 1.329 -0.057 0.806 250.000 ( 56 C | 57 N ) 1.252 1.329 -0.077 1.477 250.000 ( 63 CA | 63 C ) 1.472 1.525 -0.053 0.693 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187253E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ1 ) 115.737 109.469 6.268 0.598 50.000 ( 21 CB | 21 OG | 21 HG ) 103.433 109.497 -6.064 0.560 50.000 ( 35 C | 36 N | 36 HN ) 124.355 119.249 5.106 0.397 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.798 108.693 5.105 0.397 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.942 120.002 -5.059 0.390 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 112.627 120.002 -7.374 0.828 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.663 109.283 -5.620 0.481 50.000 ( 59 C | 60 N | 60 HN ) 124.446 119.249 5.197 0.411 50.000 ( 75 HN | 75 N | 75 CA ) 114.162 119.237 -5.075 0.392 50.000 ( 75 CA | 75 CB | 75 HB1 ) 102.473 109.283 -6.810 0.706 50.000 ( 89 HN | 89 N | 89 CA ) 113.225 119.237 -6.012 0.550 50.000 ( 89 N | 89 CA | 89 C ) 105.503 111.140 -5.637 2.420 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.080 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07991 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -173.162 180.000 -6.838 1.424 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.267 180.000 5.733 1.001 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.108 180.000 -5.892 1.058 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.384 180.000 -5.616 0.961 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.399 180.000 -6.601 1.327 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 172.943 180.000 7.057 1.517 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.344 180.000 6.656 1.349 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 168.731 180.000 11.269 3.868 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.081 180.000 -6.919 1.458 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.248 180.000 6.752 1.389 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.742 180.000 5.258 0.842 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.374 180.000 -7.626 1.772 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.992 180.000 -5.008 0.764 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.266 180.000 6.734 1.381 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -174.980 180.000 -5.020 0.768 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 172.985 180.000 7.015 1.499 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.814 180.000 7.186 1.573 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.915 180.000 6.085 1.128 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.956 180.000 -7.044 1.511 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.651 180.000 6.349 1.228 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -173.796 180.000 -6.204 1.172 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.157 180.000 -6.843 1.427 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.462 180.000 6.538 1.302 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.616 180.000 7.384 1.661 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.011 180.000 -5.989 1.093 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -171.566 180.000 -8.434 2.167 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -167.649 180.000 -12.351 4.647 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.710 180.000 5.290 0.852 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.181 180.000 -5.819 1.032 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.553 180.000 5.447 0.904 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.562 180.000 6.438 1.263 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.281 180.000 -7.719 1.815 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.878 180.000 6.122 1.142 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 33 RMS deviation= 1.520 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.52038 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 33.0000 (real) X-PLOR> X-PLOR> if ($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 4791 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4791 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 176688 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3517.710 grad(E)=2.568 E(BOND)=53.732 E(ANGL)=183.249 | | E(DIHE)=444.097 E(IMPR)=77.262 E(VDW )=-500.742 E(ELEC)=-3801.816 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=21.117 | | 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 | ------------------------------------------------------------------------------- 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 4791 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_13.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= 4791 current= 0 HEAP: maximum use= 2445679 current use= 822672 X-PLOR: total CPU time= 894.1200 s X-PLOR: entry time at 09:06:26 28-Dec-04 X-PLOR: exit time at 09:21:20 28-Dec-04