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 09:05:57 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/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_8.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2803.23 COOR>REMARK E-NOE_restraints: 23.8252 COOR>REMARK E-CDIH_restraints: 2.38044 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.918963E-02 COOR>REMARK RMS-CDIH_restraints: 0.520901 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 3 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:56:58 created by user: COOR>ATOM 1 HA MET 1 1.579 -0.659 -1.943 1.00 0.00 COOR>ATOM 2 CB MET 1 2.101 1.416 -1.824 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.744000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.245000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.496000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.393000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.692000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -45.827000 X-PLOR>evaluate ($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= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1728(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 121(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2376(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1986(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2634(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2256(MAXA= 36000) NBOND= 2087(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2256(MAXA= 36000) NBOND= 2087(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2280(MAXA= 36000) NBOND= 2103(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2928(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2412(MAXA= 36000) NBOND= 2191(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 349(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2466(MAXA= 36000) NBOND= 2227(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3114(MAXA= 36000) NBOND= 2659(MAXB= 36000) NTHETA= 3543(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3342(MAXA= 36000) NBOND= 2811(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3753(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3789(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3870(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 3795(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3354(MAXA= 36000) NBOND= 2819(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3525(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3711(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 782(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4359(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4392(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3861(MAXA= 36000) NBOND= 3157(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4509(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 3984(MAXA= 36000) NBOND= 3239(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4242(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4890(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4455(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5103(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4488(MAXA= 36000) NBOND= 3575(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5136(MAXA= 36000) NBOND= 4007(MAXB= 36000) NTHETA= 4217(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4503(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5151(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5457(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5457(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5457(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5457(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5457(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(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= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(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 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 3 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 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 4809 SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN: 2 atoms have been selected out of 4809 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 4809 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4809 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 4809 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4809 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4809 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4809 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3132 atoms have been selected out of 4809 SELRPN: 3132 atoms have been selected out of 4809 SELRPN: 3132 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4809 SELRPN: 1677 atoms have been selected out of 4809 SELRPN: 1677 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9396 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12529 exclusions, 4287 interactions(1-4) and 8242 GB exclusions NBONDS: found 461069 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8471.834 grad(E)=16.711 E(BOND)=214.145 E(ANGL)=348.117 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=969.971 E(ELEC)=-10755.541 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8558.700 grad(E)=15.653 E(BOND)=219.602 E(ANGL)=355.828 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=961.437 E(ELEC)=-10847.041 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8662.929 grad(E)=15.419 E(BOND)=293.861 E(ANGL)=459.776 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=938.422 E(ELEC)=-11106.461 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8807.425 grad(E)=14.664 E(BOND)=402.021 E(ANGL)=393.872 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=919.505 E(ELEC)=-11274.295 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8868.909 grad(E)=14.898 E(BOND)=600.956 E(ANGL)=355.030 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=899.111 E(ELEC)=-11475.479 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9073.141 grad(E)=14.637 E(BOND)=637.173 E(ANGL)=357.209 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=901.478 E(ELEC)=-11720.474 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9206.152 grad(E)=15.882 E(BOND)=909.719 E(ANGL)=375.842 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=919.600 E(ELEC)=-12162.785 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9541.987 grad(E)=17.688 E(BOND)=782.139 E(ANGL)=430.755 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=968.316 E(ELEC)=-12474.670 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9542.020 grad(E)=17.626 E(BOND)=782.163 E(ANGL)=428.460 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=967.573 E(ELEC)=-12471.688 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9886.458 grad(E)=16.401 E(BOND)=768.674 E(ANGL)=423.405 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1014.013 E(ELEC)=-12844.022 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9889.251 grad(E)=16.063 E(BOND)=760.031 E(ANGL)=406.027 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1008.205 E(ELEC)=-12814.987 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10029.036 grad(E)=15.112 E(BOND)=544.296 E(ANGL)=386.260 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=995.515 E(ELEC)=-12706.580 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10033.443 grad(E)=14.733 E(BOND)=567.360 E(ANGL)=373.461 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=997.098 E(ELEC)=-12722.836 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10099.515 grad(E)=14.365 E(BOND)=486.834 E(ANGL)=357.848 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=994.406 E(ELEC)=-12690.076 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10115.754 grad(E)=14.616 E(BOND)=441.760 E(ANGL)=362.282 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=992.628 E(ELEC)=-12663.897 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10169.444 grad(E)=14.858 E(BOND)=384.436 E(ANGL)=433.722 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=979.984 E(ELEC)=-12719.060 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10171.949 grad(E)=14.596 E(BOND)=392.360 E(ANGL)=411.737 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=981.947 E(ELEC)=-12709.466 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10258.181 grad(E)=14.469 E(BOND)=350.493 E(ANGL)=406.507 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=976.915 E(ELEC)=-12743.568 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10334.812 grad(E)=15.132 E(BOND)=347.761 E(ANGL)=405.532 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=975.305 E(ELEC)=-12814.882 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461308 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10522.936 grad(E)=15.296 E(BOND)=462.816 E(ANGL)=384.017 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=954.124 E(ELEC)=-13075.365 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10527.964 grad(E)=15.641 E(BOND)=499.927 E(ANGL)=393.585 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=952.683 E(ELEC)=-13125.632 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10553.516 grad(E)=16.151 E(BOND)=835.952 E(ANGL)=422.891 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=921.825 E(ELEC)=-13485.657 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10633.131 grad(E)=14.391 E(BOND)=640.515 E(ANGL)=361.425 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=932.974 E(ELEC)=-13319.517 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10666.901 grad(E)=14.266 E(BOND)=594.471 E(ANGL)=360.226 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=929.732 E(ELEC)=-13302.802 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10695.662 grad(E)=14.517 E(BOND)=532.277 E(ANGL)=365.101 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=923.557 E(ELEC)=-13268.069 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10739.963 grad(E)=15.012 E(BOND)=484.731 E(ANGL)=406.816 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=930.403 E(ELEC)=-13313.386 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10744.477 grad(E)=14.610 E(BOND)=492.711 E(ANGL)=385.870 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=928.357 E(ELEC)=-13302.887 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10814.120 grad(E)=14.547 E(BOND)=463.564 E(ANGL)=394.819 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=945.390 E(ELEC)=-13369.366 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10828.411 grad(E)=14.856 E(BOND)=465.532 E(ANGL)=411.134 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=962.577 E(ELEC)=-13419.127 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10856.777 grad(E)=15.358 E(BOND)=436.310 E(ANGL)=386.595 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=977.514 E(ELEC)=-13408.669 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10878.225 grad(E)=14.405 E(BOND)=443.357 E(ANGL)=368.933 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=970.883 E(ELEC)=-13412.871 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10917.394 grad(E)=14.278 E(BOND)=454.347 E(ANGL)=365.638 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=975.200 E(ELEC)=-13464.052 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10976.762 grad(E)=14.644 E(BOND)=551.954 E(ANGL)=379.543 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=999.048 E(ELEC)=-13658.780 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-10998.328 grad(E)=15.885 E(BOND)=670.653 E(ANGL)=413.778 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1026.246 E(ELEC)=-13860.477 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11032.262 grad(E)=14.576 E(BOND)=600.529 E(ANGL)=373.068 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1010.545 E(ELEC)=-13767.875 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11121.871 grad(E)=14.302 E(BOND)=542.133 E(ANGL)=365.646 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1026.547 E(ELEC)=-13807.670 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461731 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-11170.139 grad(E)=14.719 E(BOND)=505.755 E(ANGL)=379.836 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1062.587 E(ELEC)=-13869.790 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-10961.931 grad(E)=18.743 E(BOND)=586.510 E(ANGL)=612.266 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1158.542 E(ELEC)=-14070.723 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11212.367 grad(E)=14.375 E(BOND)=499.494 E(ANGL)=384.211 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1084.064 E(ELEC)=-13931.609 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11241.622 grad(E)=14.216 E(BOND)=469.022 E(ANGL)=370.834 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1083.801 E(ELEC)=-13916.753 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4809 X-PLOR> vector do (refx=x) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1893 atoms have been selected out of 4809 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4809 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4809 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4809 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4809 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4809 SELRPN: 0 atoms have been selected out of 4809 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14427 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12529 exclusions, 4287 interactions(1-4) and 8242 GB exclusions NBONDS: found 461827 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 =-11241.622 grad(E)=14.216 E(BOND)=469.022 E(ANGL)=370.834 | | E(DIHE)=711.941 E(IMPR)=13.326 E(VDW )=1083.801 E(ELEC)=-13916.753 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.779 grad(E)=13.936 E(BOND)=459.418 E(ANGL)=369.074 | | E(DIHE)=711.894 E(IMPR)=10.369 E(VDW )=1081.718 E(ELEC)=-13917.384 | | E(HARM)=0.001 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=23.774 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11273.941 grad(E)=13.581 E(BOND)=449.159 E(ANGL)=367.165 | | E(DIHE)=711.842 E(IMPR)=10.492 E(VDW )=1079.430 E(ELEC)=-13918.080 | | E(HARM)=0.003 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=23.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11472.520 grad(E)=8.133 E(BOND)=327.408 E(ANGL)=339.598 | | E(DIHE)=710.939 E(IMPR)=12.837 E(VDW )=1041.714 E(ELEC)=-13930.014 | | E(HARM)=0.268 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=22.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-11557.240 grad(E)=6.944 E(BOND)=317.376 E(ANGL)=319.332 | | E(DIHE)=709.840 E(IMPR)=16.321 E(VDW )=999.812 E(ELEC)=-13944.385 | | E(HARM)=1.164 E(CDIH)=1.657 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11682.639 grad(E)=5.266 E(BOND)=297.741 E(ANGL)=284.733 | | E(DIHE)=708.515 E(IMPR)=22.540 E(VDW )=945.595 E(ELEC)=-13964.466 | | E(HARM)=1.844 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=19.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11796.456 grad(E)=7.483 E(BOND)=356.858 E(ANGL)=239.185 | | E(DIHE)=705.578 E(IMPR)=40.218 E(VDW )=847.588 E(ELEC)=-14008.206 | | E(HARM)=5.210 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=15.127 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11979.489 grad(E)=7.330 E(BOND)=350.345 E(ANGL)=192.334 | | E(DIHE)=700.441 E(IMPR)=104.851 E(VDW )=727.812 E(ELEC)=-14082.977 | | E(HARM)=15.525 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11981.030 grad(E)=6.476 E(BOND)=335.513 E(ANGL)=191.618 | | E(DIHE)=700.988 E(IMPR)=100.982 E(VDW )=738.413 E(ELEC)=-14075.027 | | E(HARM)=14.013 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=9.291 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12114.242 grad(E)=6.303 E(BOND)=334.982 E(ANGL)=206.265 | | E(DIHE)=695.062 E(IMPR)=104.786 E(VDW )=662.125 E(ELEC)=-14153.962 | | E(HARM)=26.632 E(CDIH)=3.842 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-12117.281 grad(E)=5.453 E(BOND)=319.458 E(ANGL)=201.734 | | E(DIHE)=695.808 E(IMPR)=104.100 E(VDW )=670.783 E(ELEC)=-14143.787 | | E(HARM)=24.655 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12216.872 grad(E)=4.933 E(BOND)=310.005 E(ANGL)=201.023 | | E(DIHE)=691.847 E(IMPR)=101.742 E(VDW )=635.416 E(ELEC)=-14198.514 | | E(HARM)=33.416 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12219.655 grad(E)=5.616 E(BOND)=320.330 E(ANGL)=203.855 | | E(DIHE)=691.098 E(IMPR)=101.646 E(VDW )=629.084 E(ELEC)=-14209.226 | | E(HARM)=35.454 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=5.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12305.668 grad(E)=5.735 E(BOND)=321.176 E(ANGL)=209.179 | | E(DIHE)=687.583 E(IMPR)=100.024 E(VDW )=594.967 E(ELEC)=-14273.618 | | E(HARM)=48.362 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=4.481 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-12308.107 grad(E)=4.853 E(BOND)=309.220 E(ANGL)=206.610 | | E(DIHE)=688.059 E(IMPR)=99.956 E(VDW )=599.479 E(ELEC)=-14264.505 | | E(HARM)=46.305 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=4.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-12391.085 grad(E)=3.419 E(BOND)=298.813 E(ANGL)=209.646 | | E(DIHE)=685.397 E(IMPR)=98.756 E(VDW )=574.485 E(ELEC)=-14323.405 | | E(HARM)=59.071 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12396.635 grad(E)=4.220 E(BOND)=310.601 E(ANGL)=214.797 | | E(DIHE)=684.578 E(IMPR)=99.376 E(VDW )=566.901 E(ELEC)=-14343.098 | | E(HARM)=63.996 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12467.964 grad(E)=3.543 E(BOND)=300.238 E(ANGL)=214.602 | | E(DIHE)=682.042 E(IMPR)=103.712 E(VDW )=546.981 E(ELEC)=-14399.040 | | E(HARM)=77.837 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=4.499 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.436 grad(E)=3.833 E(BOND)=303.651 E(ANGL)=215.549 | | E(DIHE)=681.826 E(IMPR)=104.214 E(VDW )=545.373 E(ELEC)=-14403.944 | | E(HARM)=79.193 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12530.687 grad(E)=3.564 E(BOND)=303.001 E(ANGL)=213.730 | | E(DIHE)=679.887 E(IMPR)=104.128 E(VDW )=529.589 E(ELEC)=-14461.769 | | E(HARM)=93.850 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=4.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12530.821 grad(E)=3.734 E(BOND)=305.178 E(ANGL)=214.093 | | E(DIHE)=679.796 E(IMPR)=104.164 E(VDW )=528.893 E(ELEC)=-14464.578 | | E(HARM)=94.636 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12590.703 grad(E)=3.527 E(BOND)=301.185 E(ANGL)=198.960 | | E(DIHE)=679.410 E(IMPR)=102.715 E(VDW )=523.310 E(ELEC)=-14509.942 | | E(HARM)=106.275 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12590.710 grad(E)=3.566 E(BOND)=301.625 E(ANGL)=198.915 | | E(DIHE)=679.407 E(IMPR)=102.705 E(VDW )=523.264 E(ELEC)=-14510.440 | | E(HARM)=106.419 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12650.916 grad(E)=3.433 E(BOND)=299.071 E(ANGL)=190.883 | | E(DIHE)=678.792 E(IMPR)=100.648 E(VDW )=521.119 E(ELEC)=-14569.872 | | E(HARM)=120.810 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12651.457 grad(E)=3.777 E(BOND)=302.880 E(ANGL)=191.210 | | E(DIHE)=678.736 E(IMPR)=100.500 E(VDW )=521.045 E(ELEC)=-14576.054 | | E(HARM)=122.486 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=5.858 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12709.660 grad(E)=3.622 E(BOND)=303.017 E(ANGL)=180.787 | | E(DIHE)=678.682 E(IMPR)=96.944 E(VDW )=525.190 E(ELEC)=-14645.271 | | E(HARM)=143.023 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=6.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12709.751 grad(E)=3.484 E(BOND)=301.385 E(ANGL)=180.713 | | E(DIHE)=678.681 E(IMPR)=97.050 E(VDW )=524.971 E(ELEC)=-14642.647 | | E(HARM)=142.166 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=6.577 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12758.256 grad(E)=3.476 E(BOND)=300.239 E(ANGL)=171.523 | | E(DIHE)=679.093 E(IMPR)=94.766 E(VDW )=529.462 E(ELEC)=-14700.507 | | E(HARM)=158.894 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=7.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12758.288 grad(E)=3.389 E(BOND)=299.316 E(ANGL)=171.551 | | E(DIHE)=679.082 E(IMPR)=94.810 E(VDW )=529.323 E(ELEC)=-14699.064 | | E(HARM)=158.442 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12797.807 grad(E)=3.299 E(BOND)=311.895 E(ANGL)=172.429 | | E(DIHE)=678.345 E(IMPR)=90.298 E(VDW )=531.213 E(ELEC)=-14765.684 | | E(HARM)=175.251 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12798.590 grad(E)=2.872 E(BOND)=306.138 E(ANGL)=171.325 | | E(DIHE)=678.429 E(IMPR)=90.775 E(VDW )=530.866 E(ELEC)=-14757.542 | | E(HARM)=173.057 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=7.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12835.284 grad(E)=2.380 E(BOND)=301.822 E(ANGL)=168.539 | | E(DIHE)=677.681 E(IMPR)=89.581 E(VDW )=532.968 E(ELEC)=-14798.947 | | E(HARM)=185.279 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-12838.308 grad(E)=3.080 E(BOND)=308.391 E(ANGL)=169.414 | | E(DIHE)=677.418 E(IMPR)=89.246 E(VDW )=533.999 E(ELEC)=-14814.736 | | E(HARM)=190.247 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=7.026 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12880.294 grad(E)=2.841 E(BOND)=299.935 E(ANGL)=174.751 | | E(DIHE)=676.163 E(IMPR)=87.807 E(VDW )=537.599 E(ELEC)=-14873.801 | | E(HARM)=209.310 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=6.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12880.443 grad(E)=3.016 E(BOND)=301.141 E(ANGL)=175.641 | | E(DIHE)=676.092 E(IMPR)=87.750 E(VDW )=537.887 E(ELEC)=-14877.547 | | E(HARM)=210.598 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=6.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12912.712 grad(E)=3.293 E(BOND)=306.057 E(ANGL)=190.655 | | E(DIHE)=673.749 E(IMPR)=85.711 E(VDW )=539.440 E(ELEC)=-14944.450 | | E(HARM)=228.443 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12914.046 grad(E)=2.712 E(BOND)=300.314 E(ANGL)=186.883 | | E(DIHE)=674.121 E(IMPR)=85.966 E(VDW )=539.037 E(ELEC)=-14933.316 | | E(HARM)=225.294 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=6.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12941.565 grad(E)=2.450 E(BOND)=299.777 E(ANGL)=191.331 | | E(DIHE)=673.041 E(IMPR)=84.731 E(VDW )=541.467 E(ELEC)=-14973.603 | | E(HARM)=233.946 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12941.584 grad(E)=2.513 E(BOND)=300.327 E(ANGL)=191.573 | | E(DIHE)=673.013 E(IMPR)=84.702 E(VDW )=541.546 E(ELEC)=-14974.700 | | E(HARM)=234.198 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=6.651 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12970.888 grad(E)=2.354 E(BOND)=299.297 E(ANGL)=192.285 | | E(DIHE)=672.225 E(IMPR)=82.360 E(VDW )=545.455 E(ELEC)=-15012.049 | | E(HARM)=241.865 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=6.595 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14427 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13212.753 grad(E)=2.448 E(BOND)=299.297 E(ANGL)=192.285 | | E(DIHE)=672.225 E(IMPR)=82.360 E(VDW )=545.455 E(ELEC)=-15012.049 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=6.595 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13221.137 grad(E)=1.780 E(BOND)=294.648 E(ANGL)=190.483 | | E(DIHE)=672.048 E(IMPR)=82.713 E(VDW )=545.085 E(ELEC)=-15013.687 | | E(HARM)=0.008 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=6.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13228.219 grad(E)=2.011 E(BOND)=294.213 E(ANGL)=187.715 | | E(DIHE)=671.683 E(IMPR)=83.462 E(VDW )=544.344 E(ELEC)=-15017.114 | | E(HARM)=0.077 E(CDIH)=0.944 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-13243.808 grad(E)=1.522 E(BOND)=291.422 E(ANGL)=182.327 | | E(DIHE)=671.492 E(IMPR)=83.818 E(VDW )=544.369 E(ELEC)=-15024.688 | | E(HARM)=0.227 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13248.776 grad(E)=2.266 E(BOND)=296.508 E(ANGL)=178.939 | | E(DIHE)=671.318 E(IMPR)=84.254 E(VDW )=544.512 E(ELEC)=-15032.040 | | E(HARM)=0.509 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13272.054 grad(E)=2.213 E(BOND)=301.084 E(ANGL)=174.304 | | E(DIHE)=670.904 E(IMPR)=87.015 E(VDW )=542.302 E(ELEC)=-15056.742 | | E(HARM)=1.511 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=6.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13272.462 grad(E)=2.519 E(BOND)=303.960 E(ANGL)=174.300 | | E(DIHE)=670.847 E(IMPR)=87.479 E(VDW )=542.022 E(ELEC)=-15060.473 | | E(HARM)=1.725 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13300.059 grad(E)=2.111 E(BOND)=309.859 E(ANGL)=179.175 | | E(DIHE)=668.951 E(IMPR)=90.391 E(VDW )=536.612 E(ELEC)=-15096.100 | | E(HARM)=3.912 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=5.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13300.850 grad(E)=2.481 E(BOND)=314.224 E(ANGL)=181.271 | | E(DIHE)=668.580 E(IMPR)=91.063 E(VDW )=535.650 E(ELEC)=-15103.241 | | E(HARM)=4.490 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=5.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13326.974 grad(E)=2.635 E(BOND)=313.210 E(ANGL)=193.983 | | E(DIHE)=666.615 E(IMPR)=95.233 E(VDW )=532.477 E(ELEC)=-15144.042 | | E(HARM)=8.808 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13327.034 grad(E)=2.511 E(BOND)=312.343 E(ANGL)=193.161 | | E(DIHE)=666.703 E(IMPR)=95.023 E(VDW )=532.594 E(ELEC)=-15142.171 | | E(HARM)=8.570 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13354.945 grad(E)=2.260 E(BOND)=303.336 E(ANGL)=208.084 | | E(DIHE)=664.708 E(IMPR)=98.996 E(VDW )=533.454 E(ELEC)=-15184.349 | | E(HARM)=14.455 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=5.222 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13355.069 grad(E)=2.416 E(BOND)=304.083 E(ANGL)=209.474 | | E(DIHE)=664.567 E(IMPR)=99.299 E(VDW )=533.564 E(ELEC)=-15187.367 | | E(HARM)=14.949 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=5.211 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13377.245 grad(E)=2.828 E(BOND)=304.077 E(ANGL)=224.789 | | E(DIHE)=662.315 E(IMPR)=102.207 E(VDW )=536.797 E(ELEC)=-15236.684 | | E(HARM)=23.013 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=5.006 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-13377.733 grad(E)=2.446 E(BOND)=301.454 E(ANGL)=222.337 | | E(DIHE)=662.601 E(IMPR)=101.819 E(VDW )=536.314 E(ELEC)=-15230.344 | | E(HARM)=21.856 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=5.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13405.738 grad(E)=2.432 E(BOND)=300.260 E(ANGL)=229.939 | | E(DIHE)=660.989 E(IMPR)=103.886 E(VDW )=541.263 E(ELEC)=-15278.451 | | E(HARM)=30.287 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13407.364 grad(E)=3.080 E(BOND)=304.943 E(ANGL)=233.588 | | E(DIHE)=660.508 E(IMPR)=104.555 E(VDW )=542.950 E(ELEC)=-15293.282 | | E(HARM)=33.235 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13448.620 grad(E)=2.278 E(BOND)=305.220 E(ANGL)=240.385 | | E(DIHE)=658.960 E(IMPR)=105.612 E(VDW )=551.729 E(ELEC)=-15364.427 | | E(HARM)=47.260 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=4.678 | | 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 462548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13455.935 grad(E)=3.131 E(BOND)=317.414 E(ANGL)=249.256 | | E(DIHE)=658.030 E(IMPR)=106.465 E(VDW )=558.110 E(ELEC)=-15410.502 | | E(HARM)=57.868 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-13488.470 grad(E)=3.898 E(BOND)=338.665 E(ANGL)=265.072 | | E(DIHE)=655.703 E(IMPR)=108.558 E(VDW )=576.746 E(ELEC)=-15530.743 | | E(HARM)=89.432 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=5.592 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-13492.570 grad(E)=2.854 E(BOND)=324.298 E(ANGL)=259.260 | | E(DIHE)=656.255 E(IMPR)=107.948 E(VDW )=571.599 E(ELEC)=-15500.376 | | E(HARM)=80.764 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13529.143 grad(E)=2.429 E(BOND)=326.063 E(ANGL)=253.589 | | E(DIHE)=655.311 E(IMPR)=107.913 E(VDW )=586.112 E(ELEC)=-15566.849 | | E(HARM)=101.175 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13530.648 grad(E)=2.929 E(BOND)=332.160 E(ANGL)=253.229 | | E(DIHE)=655.086 E(IMPR)=107.966 E(VDW )=590.120 E(ELEC)=-15583.615 | | E(HARM)=106.730 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13567.426 grad(E)=3.099 E(BOND)=333.624 E(ANGL)=243.614 | | E(DIHE)=654.152 E(IMPR)=106.196 E(VDW )=612.948 E(ELEC)=-15661.260 | | E(HARM)=135.040 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13567.454 grad(E)=3.018 E(BOND)=332.896 E(ANGL)=243.685 | | E(DIHE)=654.175 E(IMPR)=106.232 E(VDW )=612.282 E(ELEC)=-15659.175 | | E(HARM)=134.227 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13606.171 grad(E)=2.631 E(BOND)=321.974 E(ANGL)=234.924 | | E(DIHE)=652.656 E(IMPR)=104.295 E(VDW )=632.723 E(ELEC)=-15725.793 | | E(HARM)=164.001 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13606.272 grad(E)=2.768 E(BOND)=322.701 E(ANGL)=234.896 | | E(DIHE)=652.578 E(IMPR)=104.221 E(VDW )=633.893 E(ELEC)=-15729.409 | | E(HARM)=165.728 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=7.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13633.541 grad(E)=2.652 E(BOND)=318.404 E(ANGL)=230.624 | | E(DIHE)=651.727 E(IMPR)=102.281 E(VDW )=646.590 E(ELEC)=-15787.116 | | E(HARM)=193.887 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=8.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13634.292 grad(E)=2.244 E(BOND)=315.754 E(ANGL)=230.351 | | E(DIHE)=651.838 E(IMPR)=102.505 E(VDW )=644.626 E(ELEC)=-15778.943 | | E(HARM)=189.717 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13651.942 grad(E)=2.054 E(BOND)=317.411 E(ANGL)=228.334 | | E(DIHE)=651.264 E(IMPR)=101.344 E(VDW )=649.922 E(ELEC)=-15815.444 | | E(HARM)=205.220 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=8.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13651.964 grad(E)=1.983 E(BOND)=316.881 E(ANGL)=228.312 | | E(DIHE)=651.283 E(IMPR)=101.379 E(VDW )=649.712 E(ELEC)=-15814.191 | | E(HARM)=204.672 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=8.385 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13668.848 grad(E)=1.749 E(BOND)=319.129 E(ANGL)=227.521 | | E(DIHE)=650.448 E(IMPR)=99.317 E(VDW )=652.986 E(ELEC)=-15843.917 | | E(HARM)=215.537 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=8.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13669.709 grad(E)=2.167 E(BOND)=322.538 E(ANGL)=227.992 | | E(DIHE)=650.217 E(IMPR)=98.789 E(VDW )=654.082 E(ELEC)=-15852.343 | | E(HARM)=218.724 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=8.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13690.590 grad(E)=1.758 E(BOND)=322.181 E(ANGL)=228.608 | | E(DIHE)=648.841 E(IMPR)=96.444 E(VDW )=660.350 E(ELEC)=-15889.291 | | E(HARM)=232.189 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=8.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13691.267 grad(E)=2.083 E(BOND)=324.581 E(ANGL)=229.669 | | E(DIHE)=648.552 E(IMPR)=96.010 E(VDW )=661.846 E(ELEC)=-15897.299 | | E(HARM)=235.243 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=8.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13704.666 grad(E)=2.590 E(BOND)=329.206 E(ANGL)=233.743 | | E(DIHE)=647.193 E(IMPR)=93.847 E(VDW )=670.296 E(ELEC)=-15939.146 | | E(HARM)=250.411 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13706.247 grad(E)=1.899 E(BOND)=324.516 E(ANGL)=231.902 | | E(DIHE)=647.517 E(IMPR)=94.301 E(VDW )=668.125 E(ELEC)=-15928.885 | | E(HARM)=246.556 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=7.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13722.029 grad(E)=1.574 E(BOND)=323.177 E(ANGL)=234.304 | | E(DIHE)=646.396 E(IMPR)=93.874 E(VDW )=670.429 E(ELEC)=-15954.408 | | E(HARM)=255.240 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=7.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13723.308 grad(E)=2.023 E(BOND)=326.027 E(ANGL)=235.979 | | E(DIHE)=645.984 E(IMPR)=93.774 E(VDW )=671.397 E(ELEC)=-15964.026 | | E(HARM)=258.671 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=7.394 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13741.512 grad(E)=1.978 E(BOND)=327.148 E(ANGL)=240.067 | | E(DIHE)=644.040 E(IMPR)=93.807 E(VDW )=672.049 E(ELEC)=-15997.692 | | E(HARM)=270.485 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4809 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4809 atoms have been selected out of 4809 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4809 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.03009 -7.66954 -19.41770 velocity [A/ps] : 0.00723 -0.01137 -0.01132 ang. mom. [amu A/ps] : -21504.85237 -473.95874 133370.06722 kin. ener. [Kcal/mol] : 0.08900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.03009 -7.66954 -19.41770 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)=-12619.534 E(kin)=1392.463 temperature=97.140 | | Etotal =-14011.997 grad(E)=2.047 E(BOND)=327.148 E(ANGL)=240.067 | | E(DIHE)=644.040 E(IMPR)=93.807 E(VDW )=672.049 E(ELEC)=-15997.692 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11248.316 E(kin)=1266.191 temperature=88.331 | | Etotal =-12514.507 grad(E)=16.443 E(BOND)=785.936 E(ANGL)=533.544 | | E(DIHE)=641.992 E(IMPR)=119.072 E(VDW )=615.849 E(ELEC)=-15689.819 | | E(HARM)=463.549 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=11.711 | | 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)=-11768.429 E(kin)=1212.520 temperature=84.587 | | Etotal =-12980.949 grad(E)=13.497 E(BOND)=609.582 E(ANGL)=449.202 | | E(DIHE)=643.243 E(IMPR)=107.960 E(VDW )=691.773 E(ELEC)=-15850.820 | | E(HARM)=355.543 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=9.784 | | 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 50 steps ----------------------- | E(kin)+E(total)=430.907 E(kin)=143.161 temperature=9.987 | | Etotal =351.856 grad(E)=2.301 E(BOND)=80.812 E(ANGL)=66.522 | | E(DIHE)=1.207 E(IMPR)=6.698 E(VDW )=36.286 E(ELEC)=111.128 | | E(HARM)=163.048 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11381.248 E(kin)=1458.266 temperature=101.730 | | Etotal =-12839.513 grad(E)=15.535 E(BOND)=612.627 E(ANGL)=530.200 | | E(DIHE)=636.420 E(IMPR)=118.386 E(VDW )=736.281 E(ELEC)=-15931.111 | | E(HARM)=443.902 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=10.646 | | 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)=-11288.123 E(kin)=1461.855 temperature=101.981 | | Etotal =-12749.979 grad(E)=14.866 E(BOND)=650.288 E(ANGL)=508.299 | | E(DIHE)=637.174 E(IMPR)=121.139 E(VDW )=680.816 E(ELEC)=-15833.164 | | E(HARM)=469.922 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=11.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.593 E(kin)=95.932 temperature=6.692 | | Etotal =104.901 grad(E)=1.370 E(BOND)=67.710 E(ANGL)=47.383 | | E(DIHE)=2.392 E(IMPR)=2.580 E(VDW )=36.428 E(ELEC)=90.626 | | E(HARM)=24.385 E(CDIH)=0.995 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11528.276 E(kin)=1337.188 temperature=93.284 | | Etotal =-12865.464 grad(E)=14.181 E(BOND)=629.935 E(ANGL)=478.751 | | E(DIHE)=640.209 E(IMPR)=114.550 E(VDW )=686.295 E(ELEC)=-15841.992 | | E(HARM)=412.732 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=10.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=389.184 E(kin)=174.330 temperature=12.161 | | Etotal =284.149 grad(E)=2.013 E(BOND)=77.278 E(ANGL)=64.871 | | E(DIHE)=3.578 E(IMPR)=8.317 E(VDW )=36.767 E(ELEC)=101.780 | | E(HARM)=129.848 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=1.576 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11397.450 E(kin)=1496.051 temperature=104.366 | | Etotal =-12893.501 grad(E)=13.757 E(BOND)=610.760 E(ANGL)=454.010 | | E(DIHE)=645.682 E(IMPR)=119.731 E(VDW )=670.926 E(ELEC)=-15859.959 | | E(HARM)=450.191 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=10.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11400.385 E(kin)=1437.287 temperature=100.267 | | Etotal =-12837.672 grad(E)=14.490 E(BOND)=635.353 E(ANGL)=498.007 | | E(DIHE)=640.284 E(IMPR)=119.619 E(VDW )=697.679 E(ELEC)=-15876.245 | | E(HARM)=433.855 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=10.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.801 E(kin)=79.760 temperature=5.564 | | Etotal =76.467 grad(E)=1.132 E(BOND)=60.474 E(ANGL)=34.018 | | E(DIHE)=3.815 E(IMPR)=1.378 E(VDW )=26.632 E(ELEC)=26.539 | | E(HARM)=14.800 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=1.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11485.646 E(kin)=1370.554 temperature=95.612 | | Etotal =-12856.200 grad(E)=14.284 E(BOND)=631.741 E(ANGL)=485.170 | | E(DIHE)=640.234 E(IMPR)=116.239 E(VDW )=690.089 E(ELEC)=-15853.410 | | E(HARM)=419.773 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=10.624 | | 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 150 steps ----------------------- | E(kin)+E(total)=323.548 E(kin)=156.869 temperature=10.943 | | Etotal =236.533 grad(E)=1.775 E(BOND)=72.158 E(ANGL)=57.216 | | E(DIHE)=3.659 E(IMPR)=7.243 E(VDW )=34.153 E(ELEC)=86.033 | | E(HARM)=106.829 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=1.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11449.878 E(kin)=1392.680 temperature=97.155 | | Etotal =-12842.558 grad(E)=14.827 E(BOND)=645.449 E(ANGL)=470.645 | | E(DIHE)=651.981 E(IMPR)=117.033 E(VDW )=694.282 E(ELEC)=-15850.475 | | E(HARM)=416.461 E(CDIH)=3.630 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11424.915 E(kin)=1441.267 temperature=100.545 | | Etotal =-12866.182 grad(E)=14.438 E(BOND)=623.457 E(ANGL)=472.709 | | E(DIHE)=649.781 E(IMPR)=122.516 E(VDW )=685.715 E(ELEC)=-15862.727 | | E(HARM)=429.591 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=9.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.096 E(kin)=60.467 temperature=4.218 | | Etotal =57.297 grad(E)=0.686 E(BOND)=48.098 E(ANGL)=22.381 | | E(DIHE)=1.980 E(IMPR)=4.789 E(VDW )=12.963 E(ELEC)=16.130 | | E(HARM)=9.322 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=0.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11470.463 E(kin)=1388.232 temperature=96.845 | | Etotal =-12858.696 grad(E)=14.323 E(BOND)=629.670 E(ANGL)=482.054 | | E(DIHE)=642.621 E(IMPR)=117.809 E(VDW )=688.996 E(ELEC)=-15855.739 | | E(HARM)=422.228 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=10.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=281.509 E(kin)=142.504 temperature=9.941 | | Etotal =206.882 grad(E)=1.576 E(BOND)=67.055 E(ANGL)=51.084 | | E(DIHE)=5.302 E(IMPR)=7.243 E(VDW )=30.339 E(ELEC)=75.050 | | E(HARM)=92.731 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.03253 -7.66588 -19.41560 velocity [A/ps] : -0.00466 0.02258 0.02281 ang. mom. [amu A/ps] : 87888.40044 195983.21701 93916.86178 kin. ener. [Kcal/mol] : 0.30216 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: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4809 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.03253 -7.66588 -19.41560 velocity [A/ps] : 0.03367 0.00479 0.02019 ang. mom. [amu A/ps] : 87212.88979 106550.26971 30534.66501 kin. ener. [Kcal/mol] : 0.44933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.03253 -7.66588 -19.41560 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)=-10383.330 E(kin)=2875.689 temperature=200.612 | | Etotal =-13259.019 grad(E)=14.528 E(BOND)=645.449 E(ANGL)=470.645 | | E(DIHE)=651.981 E(IMPR)=117.033 E(VDW )=694.282 E(ELEC)=-15850.475 | | E(HARM)=0.000 E(CDIH)=3.630 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 | ------------------------------------------------------------------------------- NBONDS: found 464006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8456.782 E(kin)=2650.079 temperature=184.873 | | Etotal =-11106.861 grad(E)=24.235 E(BOND)=1235.260 E(ANGL)=888.149 | | E(DIHE)=647.037 E(IMPR)=137.644 E(VDW )=642.346 E(ELEC)=-15552.856 | | E(HARM)=872.485 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=13.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9212.609 E(kin)=2551.872 temperature=178.022 | | Etotal =-11764.481 grad(E)=21.465 E(BOND)=1033.771 E(ANGL)=755.859 | | E(DIHE)=649.659 E(IMPR)=125.473 E(VDW )=697.869 E(ELEC)=-15704.677 | | E(HARM)=658.354 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=14.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=621.499 E(kin)=183.788 temperature=12.821 | | Etotal =519.536 grad(E)=1.936 E(BOND)=107.455 E(ANGL)=94.273 | | E(DIHE)=2.266 E(IMPR)=7.694 E(VDW )=44.965 E(ELEC)=111.682 | | E(HARM)=282.314 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8593.770 E(kin)=2882.907 temperature=201.115 | | Etotal =-11476.677 grad(E)=23.781 E(BOND)=1106.799 E(ANGL)=899.805 | | E(DIHE)=640.174 E(IMPR)=127.096 E(VDW )=784.670 E(ELEC)=-15800.886 | | E(HARM)=747.938 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=12.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8496.632 E(kin)=2896.728 temperature=202.079 | | Etotal =-11393.360 grad(E)=22.964 E(BOND)=1128.645 E(ANGL)=848.755 | | E(DIHE)=641.234 E(IMPR)=130.948 E(VDW )=698.377 E(ELEC)=-15665.525 | | E(HARM)=803.135 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=14.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.725 E(kin)=101.642 temperature=7.091 | | Etotal =113.418 grad(E)=1.163 E(BOND)=68.292 E(ANGL)=56.954 | | E(DIHE)=1.635 E(IMPR)=4.374 E(VDW )=42.455 E(ELEC)=62.639 | | E(HARM)=26.563 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=3.589 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8854.620 E(kin)=2724.300 temperature=190.051 | | Etotal =-11578.921 grad(E)=22.215 E(BOND)=1081.208 E(ANGL)=802.307 | | E(DIHE)=645.447 E(IMPR)=128.211 E(VDW )=698.123 E(ELEC)=-15685.101 | | E(HARM)=730.745 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=14.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=567.825 E(kin)=227.566 temperature=15.875 | | Etotal =419.313 grad(E)=1.764 E(BOND)=101.762 E(ANGL)=90.681 | | E(DIHE)=4.653 E(IMPR)=6.831 E(VDW )=43.729 E(ELEC)=92.636 | | E(HARM)=213.176 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8569.959 E(kin)=2847.879 temperature=198.672 | | Etotal =-11417.838 grad(E)=22.585 E(BOND)=1133.499 E(ANGL)=815.134 | | E(DIHE)=646.967 E(IMPR)=127.866 E(VDW )=699.750 E(ELEC)=-15643.234 | | E(HARM)=784.442 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=14.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8620.451 E(kin)=2861.182 temperature=199.600 | | Etotal =-11481.633 grad(E)=22.672 E(BOND)=1115.842 E(ANGL)=837.228 | | E(DIHE)=644.767 E(IMPR)=125.432 E(VDW )=731.612 E(ELEC)=-15718.737 | | E(HARM)=759.320 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=16.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.730 E(kin)=82.990 temperature=5.789 | | Etotal =85.794 grad(E)=0.895 E(BOND)=64.209 E(ANGL)=40.788 | | E(DIHE)=1.925 E(IMPR)=5.099 E(VDW )=33.650 E(ELEC)=52.878 | | E(HARM)=14.063 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8776.564 E(kin)=2769.927 temperature=193.234 | | Etotal =-11546.491 grad(E)=22.367 E(BOND)=1092.753 E(ANGL)=813.948 | | E(DIHE)=645.220 E(IMPR)=127.284 E(VDW )=709.286 E(ELEC)=-15696.313 | | E(HARM)=740.270 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=15.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=476.768 E(kin)=202.444 temperature=14.123 | | Etotal =348.959 grad(E)=1.545 E(BOND)=92.437 E(ANGL)=79.420 | | E(DIHE)=3.971 E(IMPR)=6.441 E(VDW )=43.606 E(ELEC)=83.093 | | E(HARM)=174.766 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8670.253 E(kin)=2925.817 temperature=204.109 | | Etotal =-11596.070 grad(E)=22.009 E(BOND)=1052.861 E(ANGL)=775.162 | | E(DIHE)=652.153 E(IMPR)=122.981 E(VDW )=713.413 E(ELEC)=-15639.595 | | E(HARM)=709.044 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=13.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8594.953 E(kin)=2885.901 temperature=201.324 | | Etotal =-11480.854 grad(E)=22.748 E(BOND)=1111.152 E(ANGL)=820.285 | | E(DIHE)=651.148 E(IMPR)=128.863 E(VDW )=699.117 E(ELEC)=-15666.111 | | E(HARM)=753.423 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=15.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.450 E(kin)=56.261 temperature=3.925 | | Etotal =68.872 grad(E)=0.502 E(BOND)=51.174 E(ANGL)=29.097 | | E(DIHE)=3.043 E(IMPR)=4.339 E(VDW )=7.158 E(ELEC)=32.631 | | E(HARM)=32.016 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8731.161 E(kin)=2798.921 temperature=195.256 | | Etotal =-11530.082 grad(E)=22.462 E(BOND)=1097.353 E(ANGL)=815.532 | | E(DIHE)=646.702 E(IMPR)=127.679 E(VDW )=706.744 E(ELEC)=-15688.763 | | E(HARM)=743.558 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=15.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=420.648 E(kin)=184.529 temperature=12.873 | | Etotal =305.488 grad(E)=1.372 E(BOND)=84.419 E(ANGL)=70.355 | | E(DIHE)=4.553 E(IMPR)=6.024 E(VDW )=38.188 E(ELEC)=74.937 | | E(HARM)=152.303 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02497 -7.66955 -19.41986 velocity [A/ps] : -0.03040 0.01447 0.03448 ang. mom. [amu A/ps] : 83492.83041 -5235.48910 -79793.03312 kin. ener. [Kcal/mol] : 0.66743 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: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4809 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02497 -7.66955 -19.41986 velocity [A/ps] : -0.01122 0.01432 -0.02875 ang. mom. [amu A/ps] : 124813.06787-144301.35300 60495.21688 kin. ener. [Kcal/mol] : 0.33255 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02497 -7.66955 -19.41986 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)=-7936.632 E(kin)=4368.482 temperature=304.751 | | Etotal =-12305.114 grad(E)=21.573 E(BOND)=1052.861 E(ANGL)=775.162 | | E(DIHE)=652.153 E(IMPR)=122.981 E(VDW )=713.413 E(ELEC)=-15639.595 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=13.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5612.463 E(kin)=4053.431 temperature=282.772 | | Etotal =-9665.894 grad(E)=29.966 E(BOND)=1774.393 E(ANGL)=1195.811 | | E(DIHE)=657.492 E(IMPR)=151.844 E(VDW )=593.775 E(ELEC)=-15271.467 | | E(HARM)=1209.234 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=17.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6565.506 E(kin)=3917.166 temperature=273.266 | | Etotal =-10482.672 grad(E)=27.571 E(BOND)=1501.716 E(ANGL)=1067.940 | | E(DIHE)=653.790 E(IMPR)=134.623 E(VDW )=690.916 E(ELEC)=-15489.360 | | E(HARM)=928.812 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=22.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=773.360 E(kin)=205.740 temperature=14.353 | | Etotal =672.157 grad(E)=1.734 E(BOND)=130.789 E(ANGL)=104.414 | | E(DIHE)=2.287 E(IMPR)=7.564 E(VDW )=58.617 E(ELEC)=141.079 | | E(HARM)=397.048 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=3.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5700.749 E(kin)=4317.855 temperature=301.219 | | Etotal =-10018.605 grad(E)=29.863 E(BOND)=1643.659 E(ANGL)=1238.663 | | E(DIHE)=654.449 E(IMPR)=140.532 E(VDW )=841.538 E(ELEC)=-15594.413 | | E(HARM)=1033.572 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=15.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5610.889 E(kin)=4323.070 temperature=301.583 | | Etotal =-9933.959 grad(E)=29.218 E(BOND)=1646.007 E(ANGL)=1193.345 | | E(DIHE)=656.444 E(IMPR)=145.422 E(VDW )=707.207 E(ELEC)=-15400.428 | | E(HARM)=1093.882 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=16.229 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.625 E(kin)=95.848 temperature=6.686 | | Etotal =108.954 grad(E)=0.804 E(BOND)=73.213 E(ANGL)=54.918 | | E(DIHE)=1.869 E(IMPR)=6.869 E(VDW )=78.977 E(ELEC)=98.191 | | E(HARM)=38.920 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=1.168 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6088.197 E(kin)=4120.118 temperature=287.425 | | Etotal =-10208.315 grad(E)=28.395 E(BOND)=1573.862 E(ANGL)=1130.643 | | E(DIHE)=655.117 E(IMPR)=140.022 E(VDW )=699.061 E(ELEC)=-15444.894 | | E(HARM)=1011.347 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=19.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=726.572 E(kin)=258.742 temperature=18.050 | | Etotal =554.170 grad(E)=1.583 E(BOND)=128.210 E(ANGL)=104.359 | | E(DIHE)=2.474 E(IMPR)=9.020 E(VDW )=70.021 E(ELEC)=129.420 | | E(HARM)=293.927 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5611.556 E(kin)=4261.501 temperature=297.288 | | Etotal =-9873.057 grad(E)=29.598 E(BOND)=1658.623 E(ANGL)=1196.423 | | E(DIHE)=656.767 E(IMPR)=145.591 E(VDW )=674.663 E(ELEC)=-15332.974 | | E(HARM)=1100.678 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=21.078 | | 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)=-5684.647 E(kin)=4283.444 temperature=298.818 | | Etotal =-9968.091 grad(E)=29.039 E(BOND)=1628.698 E(ANGL)=1172.943 | | E(DIHE)=651.977 E(IMPR)=136.398 E(VDW )=714.434 E(ELEC)=-15382.430 | | E(HARM)=1084.872 E(CDIH)=8.478 E(NCS )=0.000 E(NOE )=16.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.994 E(kin)=81.400 temperature=5.679 | | Etotal =93.774 grad(E)=0.731 E(BOND)=62.364 E(ANGL)=43.082 | | E(DIHE)=2.841 E(IMPR)=4.192 E(VDW )=66.199 E(ELEC)=79.860 | | E(HARM)=28.149 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5953.681 E(kin)=4174.560 temperature=291.223 | | Etotal =-10128.241 grad(E)=28.609 E(BOND)=1592.140 E(ANGL)=1144.743 | | E(DIHE)=654.070 E(IMPR)=138.814 E(VDW )=704.186 E(ELEC)=-15424.073 | | E(HARM)=1035.855 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=18.379 | | 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 150 steps ----------------------- | E(kin)+E(total)=623.470 E(kin)=229.713 temperature=16.025 | | Etotal =469.565 grad(E)=1.393 E(BOND)=113.681 E(ANGL)=90.977 | | E(DIHE)=2.994 E(IMPR)=7.938 E(VDW )=69.152 E(ELEC)=118.993 | | E(HARM)=243.024 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=4.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5780.250 E(kin)=4443.033 temperature=309.952 | | Etotal =-10223.284 grad(E)=27.742 E(BOND)=1549.681 E(ANGL)=1085.773 | | E(DIHE)=665.136 E(IMPR)=139.224 E(VDW )=772.842 E(ELEC)=-15497.966 | | E(HARM)=1039.314 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=17.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5689.494 E(kin)=4331.573 temperature=302.176 | | Etotal =-10021.066 grad(E)=28.968 E(BOND)=1622.391 E(ANGL)=1156.442 | | E(DIHE)=661.962 E(IMPR)=140.262 E(VDW )=692.124 E(ELEC)=-15400.138 | | E(HARM)=1080.375 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=18.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.999 E(kin)=65.141 temperature=4.544 | | Etotal =78.695 grad(E)=0.611 E(BOND)=61.769 E(ANGL)=39.947 | | E(DIHE)=4.091 E(IMPR)=2.003 E(VDW )=43.742 E(ELEC)=62.824 | | E(HARM)=21.004 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=2.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5887.634 E(kin)=4213.813 temperature=293.961 | | Etotal =-10101.447 grad(E)=28.699 E(BOND)=1599.703 E(ANGL)=1147.668 | | E(DIHE)=656.043 E(IMPR)=139.176 E(VDW )=701.170 E(ELEC)=-15418.089 | | E(HARM)=1046.985 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=18.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=552.345 E(kin)=212.742 temperature=14.841 | | Etotal =411.182 grad(E)=1.254 E(BOND)=104.009 E(ANGL)=81.438 | | E(DIHE)=4.752 E(IMPR)=6.975 E(VDW )=63.969 E(ELEC)=108.229 | | E(HARM)=211.607 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02535 -7.66661 -19.41681 velocity [A/ps] : 0.01544 -0.00893 -0.03889 ang. mom. [amu A/ps] :-159396.51901 147758.53622 18924.12108 kin. ener. [Kcal/mol] : 0.52602 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: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4809 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02535 -7.66661 -19.41681 velocity [A/ps] : 0.03270 0.01355 0.03553 ang. mom. [amu A/ps] : -67237.70825-359268.45546-114598.77372 kin. ener. [Kcal/mol] : 0.72279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02535 -7.66661 -19.41681 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)=-5536.035 E(kin)=5726.562 temperature=399.492 | | Etotal =-11262.598 grad(E)=27.226 E(BOND)=1549.681 E(ANGL)=1085.773 | | E(DIHE)=665.136 E(IMPR)=139.224 E(VDW )=772.842 E(ELEC)=-15497.966 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=17.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2659.953 E(kin)=5531.737 temperature=385.901 | | Etotal =-8191.689 grad(E)=34.788 E(BOND)=2284.873 E(ANGL)=1543.412 | | E(DIHE)=660.889 E(IMPR)=174.250 E(VDW )=597.211 E(ELEC)=-15024.366 | | E(HARM)=1545.706 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=18.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3890.408 E(kin)=5260.928 temperature=367.009 | | Etotal =-9151.336 grad(E)=32.372 E(BOND)=1977.820 E(ANGL)=1398.299 | | E(DIHE)=664.306 E(IMPR)=149.618 E(VDW )=725.813 E(ELEC)=-15264.299 | | E(HARM)=1169.936 E(CDIH)=10.138 E(NCS )=0.000 E(NOE )=17.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=957.185 E(kin)=216.492 temperature=15.103 | | Etotal =849.054 grad(E)=1.594 E(BOND)=163.430 E(ANGL)=132.467 | | E(DIHE)=4.553 E(IMPR)=13.272 E(VDW )=94.215 E(ELEC)=168.828 | | E(HARM)=517.414 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2696.747 E(kin)=5745.887 temperature=400.840 | | Etotal =-8442.634 grad(E)=34.867 E(BOND)=2191.141 E(ANGL)=1596.392 | | E(DIHE)=659.382 E(IMPR)=149.990 E(VDW )=818.326 E(ELEC)=-15280.161 | | E(HARM)=1389.850 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=25.559 | | 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)=-2642.055 E(kin)=5746.829 temperature=400.906 | | Etotal =-8388.884 grad(E)=34.260 E(BOND)=2162.697 E(ANGL)=1547.196 | | E(DIHE)=665.022 E(IMPR)=155.339 E(VDW )=684.731 E(ELEC)=-15052.297 | | E(HARM)=1414.743 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=24.512 | | 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)=22.231 E(kin)=97.458 temperature=6.799 | | Etotal =100.225 grad(E)=0.769 E(BOND)=76.324 E(ANGL)=49.438 | | E(DIHE)=4.350 E(IMPR)=7.195 E(VDW )=80.963 E(ELEC)=103.054 | | E(HARM)=38.164 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=2.679 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3266.231 E(kin)=5503.879 temperature=383.958 | | Etotal =-8770.110 grad(E)=33.316 E(BOND)=2070.258 E(ANGL)=1472.747 | | E(DIHE)=664.664 E(IMPR)=152.478 E(VDW )=705.272 E(ELEC)=-15158.298 | | E(HARM)=1292.339 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=20.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=920.839 E(kin)=295.310 temperature=20.601 | | Etotal =714.704 grad(E)=1.568 E(BOND)=157.519 E(ANGL)=124.653 | | E(DIHE)=4.467 E(IMPR)=11.052 E(VDW )=90.209 E(ELEC)=175.493 | | E(HARM)=386.742 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=4.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2749.966 E(kin)=5733.862 temperature=400.001 | | Etotal =-8483.828 grad(E)=34.129 E(BOND)=2137.727 E(ANGL)=1516.929 | | E(DIHE)=661.012 E(IMPR)=160.306 E(VDW )=744.504 E(ELEC)=-15090.633 | | E(HARM)=1363.160 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=18.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.724 E(kin)=5740.961 temperature=400.497 | | Etotal =-8525.685 grad(E)=33.967 E(BOND)=2139.717 E(ANGL)=1519.504 | | E(DIHE)=659.899 E(IMPR)=152.959 E(VDW )=750.804 E(ELEC)=-15135.206 | | E(HARM)=1357.147 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=20.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.347 E(kin)=78.428 temperature=5.471 | | Etotal =76.137 grad(E)=0.529 E(BOND)=63.243 E(ANGL)=47.855 | | E(DIHE)=1.999 E(IMPR)=8.237 E(VDW )=52.228 E(ELEC)=70.901 | | E(HARM)=15.591 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3105.729 E(kin)=5582.906 temperature=389.471 | | Etotal =-8688.635 grad(E)=33.533 E(BOND)=2093.411 E(ANGL)=1488.333 | | E(DIHE)=663.076 E(IMPR)=152.638 E(VDW )=720.449 E(ELEC)=-15150.600 | | E(HARM)=1313.942 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=20.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=785.600 E(kin)=269.592 temperature=18.807 | | Etotal =596.442 grad(E)=1.351 E(BOND)=137.648 E(ANGL)=107.741 | | E(DIHE)=4.436 E(IMPR)=10.203 E(VDW )=82.432 E(ELEC)=149.419 | | E(HARM)=317.376 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2734.364 E(kin)=5894.559 temperature=411.212 | | Etotal =-8628.923 grad(E)=33.101 E(BOND)=2061.084 E(ANGL)=1472.730 | | E(DIHE)=667.529 E(IMPR)=153.490 E(VDW )=729.601 E(ELEC)=-15041.549 | | E(HARM)=1297.081 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=25.460 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2739.734 E(kin)=5733.940 temperature=400.007 | | Etotal =-8473.674 grad(E)=34.044 E(BOND)=2143.397 E(ANGL)=1512.758 | | E(DIHE)=671.190 E(IMPR)=164.682 E(VDW )=710.202 E(ELEC)=-15067.563 | | E(HARM)=1363.172 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=20.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.366 E(kin)=74.060 temperature=5.166 | | Etotal =75.431 grad(E)=0.574 E(BOND)=59.427 E(ANGL)=49.717 | | E(DIHE)=3.459 E(IMPR)=6.624 E(VDW )=22.582 E(ELEC)=40.308 | | E(HARM)=25.535 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3014.230 E(kin)=5620.665 temperature=392.105 | | Etotal =-8634.895 grad(E)=33.661 E(BOND)=2105.908 E(ANGL)=1494.439 | | E(DIHE)=665.104 E(IMPR)=155.649 E(VDW )=717.888 E(ELEC)=-15129.841 | | E(HARM)=1326.250 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=20.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=698.670 E(kin)=245.272 temperature=17.110 | | Etotal =526.207 grad(E)=1.225 E(BOND)=124.746 E(ANGL)=97.138 | | E(DIHE)=5.486 E(IMPR)=10.781 E(VDW )=72.412 E(ELEC)=135.807 | | E(HARM)=275.976 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02631 -7.66660 -19.41079 velocity [A/ps] : -0.00766 0.00094 0.05413 ang. mom. [amu A/ps] :-130838.71846 85588.05854-102539.50849 kin. ener. [Kcal/mol] : 0.85889 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: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4809 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02631 -7.66660 -19.41079 velocity [A/ps] : -0.04764 0.03203 0.00005 ang. mom. [amu A/ps] :-119736.18207 110343.04232 -24196.15679 kin. ener. [Kcal/mol] : 0.94705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02631 -7.66660 -19.41079 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)=-2744.869 E(kin)=7181.135 temperature=500.965 | | Etotal =-9926.004 grad(E)=32.617 E(BOND)=2061.084 E(ANGL)=1472.730 | | E(DIHE)=667.529 E(IMPR)=153.490 E(VDW )=729.601 E(ELEC)=-15041.549 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=25.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=335.426 E(kin)=6969.251 temperature=486.184 | | Etotal =-6633.824 grad(E)=38.862 E(BOND)=2761.236 E(ANGL)=1807.338 | | E(DIHE)=667.560 E(IMPR)=162.475 E(VDW )=574.437 E(ELEC)=-14579.267 | | E(HARM)=1938.069 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=20.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1040.558 E(kin)=6660.025 temperature=464.612 | | Etotal =-7700.583 grad(E)=36.920 E(BOND)=2483.941 E(ANGL)=1701.883 | | E(DIHE)=677.616 E(IMPR)=159.805 E(VDW )=702.669 E(ELEC)=-14877.035 | | E(HARM)=1418.280 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=21.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1043.824 E(kin)=241.436 temperature=16.843 | | Etotal =961.462 grad(E)=1.596 E(BOND)=168.309 E(ANGL)=100.778 | | E(DIHE)=4.724 E(IMPR)=5.990 E(VDW )=68.015 E(ELEC)=178.430 | | E(HARM)=638.682 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=1.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=255.709 E(kin)=7116.172 temperature=496.433 | | Etotal =-6860.463 grad(E)=39.278 E(BOND)=2675.830 E(ANGL)=1954.089 | | E(DIHE)=648.792 E(IMPR)=160.444 E(VDW )=729.112 E(ELEC)=-14790.804 | | E(HARM)=1726.258 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=29.175 | | 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 50 steps ----------------------------- | E(kin)+E(total)=331.185 E(kin)=7184.922 temperature=501.229 | | Etotal =-6853.736 grad(E)=38.795 E(BOND)=2711.015 E(ANGL)=1890.364 | | E(DIHE)=661.946 E(IMPR)=163.924 E(VDW )=593.211 E(ELEC)=-14628.877 | | E(HARM)=1722.725 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=23.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.035 E(kin)=92.962 temperature=6.485 | | Etotal =118.557 grad(E)=0.612 E(BOND)=85.526 E(ANGL)=62.524 | | E(DIHE)=7.403 E(IMPR)=3.479 E(VDW )=67.323 E(ELEC)=95.295 | | E(HARM)=79.562 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-354.686 E(kin)=6922.473 temperature=482.921 | | Etotal =-7277.160 grad(E)=37.857 E(BOND)=2597.478 E(ANGL)=1796.123 | | E(DIHE)=669.781 E(IMPR)=161.864 E(VDW )=647.940 E(ELEC)=-14752.956 | | E(HARM)=1570.503 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=22.594 | | 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)=1008.969 E(kin)=319.915 temperature=22.318 | | Etotal =805.307 grad(E)=1.530 E(BOND)=175.248 E(ANGL)=126.151 | | E(DIHE)=9.997 E(IMPR)=5.314 E(VDW )=87.031 E(ELEC)=189.353 | | E(HARM)=479.890 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=107.639 E(kin)=7171.514 temperature=500.294 | | Etotal =-7063.875 grad(E)=38.359 E(BOND)=2606.484 E(ANGL)=1899.807 | | E(DIHE)=647.465 E(IMPR)=172.082 E(VDW )=576.759 E(ELEC)=-14610.177 | | E(HARM)=1607.994 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=24.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=153.730 E(kin)=7191.858 temperature=501.713 | | Etotal =-7038.128 grad(E)=38.481 E(BOND)=2653.254 E(ANGL)=1871.056 | | E(DIHE)=649.084 E(IMPR)=159.816 E(VDW )=683.129 E(ELEC)=-14759.320 | | E(HARM)=1668.517 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=26.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.793 E(kin)=63.871 temperature=4.456 | | Etotal =76.117 grad(E)=0.489 E(BOND)=64.575 E(ANGL)=50.606 | | E(DIHE)=2.879 E(IMPR)=8.327 E(VDW )=52.323 E(ELEC)=81.889 | | E(HARM)=61.931 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=3.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-185.214 E(kin)=7012.268 temperature=489.185 | | Etotal =-7197.482 grad(E)=38.065 E(BOND)=2616.070 E(ANGL)=1821.101 | | E(DIHE)=662.882 E(IMPR)=161.181 E(VDW )=659.670 E(ELEC)=-14755.077 | | E(HARM)=1603.174 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=23.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=858.669 E(kin)=292.774 temperature=20.424 | | Etotal =668.562 grad(E)=1.314 E(BOND)=150.186 E(ANGL)=112.742 | | E(DIHE)=12.829 E(IMPR)=6.547 E(VDW )=78.977 E(ELEC)=161.702 | | E(HARM)=396.160 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=110.613 E(kin)=7305.669 temperature=509.653 | | Etotal =-7195.056 grad(E)=37.755 E(BOND)=2644.728 E(ANGL)=1751.124 | | E(DIHE)=672.334 E(IMPR)=165.554 E(VDW )=692.397 E(ELEC)=-14755.162 | | E(HARM)=1598.867 E(CDIH)=11.886 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=158.070 E(kin)=7170.213 temperature=500.203 | | Etotal =-7012.143 grad(E)=38.520 E(BOND)=2657.721 E(ANGL)=1862.865 | | E(DIHE)=665.943 E(IMPR)=170.792 E(VDW )=643.591 E(ELEC)=-14704.609 | | E(HARM)=1659.314 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=20.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.265 E(kin)=61.858 temperature=4.315 | | Etotal =70.760 grad(E)=0.410 E(BOND)=73.362 E(ANGL)=45.276 | | E(DIHE)=7.927 E(IMPR)=3.499 E(VDW )=26.142 E(ELEC)=55.549 | | E(HARM)=53.988 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-99.393 E(kin)=7051.754 temperature=491.939 | | Etotal =-7151.148 grad(E)=38.179 E(BOND)=2626.483 E(ANGL)=1831.542 | | E(DIHE)=663.647 E(IMPR)=163.584 E(VDW )=655.650 E(ELEC)=-14742.460 | | E(HARM)=1617.209 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=22.956 | | 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 200 steps ----------------------- | E(kin)+E(total)=758.546 E(kin)=264.427 temperature=18.447 | | Etotal =585.597 grad(E)=1.173 E(BOND)=136.337 E(ANGL)=101.846 | | E(DIHE)=11.870 E(IMPR)=7.248 E(VDW )=69.981 E(ELEC)=144.428 | | E(HARM)=345.002 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.02299 -0.01863 0.01394 ang. mom. [amu A/ps] : 34224.31080 225594.45343 -60706.26520 kin. ener. [Kcal/mol] : 0.30750 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: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4809 SELRPN: 0 atoms have been selected out of 4809 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.08116 -0.00444 -0.00578 ang. mom. [amu A/ps] : 326880.30834 -8719.03378 81477.90137 kin. ener. [Kcal/mol] : 1.90775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 12529 exclusions, 4287 interactions(1-4) and 8242 GB exclusions NBONDS: found 465369 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)=-359.337 E(kin)=7089.918 temperature=494.602 | | Etotal =-7449.255 grad(E)=37.268 E(BOND)=2644.728 E(ANGL)=1751.124 | | E(DIHE)=2017.002 E(IMPR)=165.554 E(VDW )=692.397 E(ELEC)=-14755.162 | | E(HARM)=0.000 E(CDIH)=11.886 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 | ------------------------------------------------------------------------------- NBONDS: found 465324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-132.449 E(kin)=7193.457 temperature=501.825 | | Etotal =-7325.906 grad(E)=37.457 E(BOND)=2459.930 E(ANGL)=2011.931 | | E(DIHE)=1711.531 E(IMPR)=197.694 E(VDW )=455.002 E(ELEC)=-14219.785 | | E(HARM)=0.000 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=43.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-163.183 E(kin)=7141.144 temperature=498.175 | | Etotal =-7304.327 grad(E)=37.543 E(BOND)=2505.109 E(ANGL)=1959.895 | | E(DIHE)=1838.967 E(IMPR)=184.871 E(VDW )=637.740 E(ELEC)=-14474.063 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=28.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.581 E(kin)=95.764 temperature=6.681 | | Etotal =107.807 grad(E)=0.349 E(BOND)=71.489 E(ANGL)=55.794 | | E(DIHE)=88.224 E(IMPR)=10.233 E(VDW )=112.475 E(ELEC)=176.366 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=5.444 | | 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 465857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-328.485 E(kin)=7096.002 temperature=495.026 | | Etotal =-7424.488 grad(E)=38.158 E(BOND)=2465.604 E(ANGL)=2115.372 | | E(DIHE)=1636.433 E(IMPR)=199.351 E(VDW )=397.386 E(ELEC)=-14281.155 | | E(HARM)=0.000 E(CDIH)=12.709 E(NCS )=0.000 E(NOE )=29.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-251.759 E(kin)=7192.405 temperature=501.751 | | Etotal =-7444.164 grad(E)=37.396 E(BOND)=2470.454 E(ANGL)=2027.958 | | E(DIHE)=1651.455 E(IMPR)=197.026 E(VDW )=388.066 E(ELEC)=-14232.326 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=39.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.209 E(kin)=83.157 temperature=5.801 | | Etotal =98.194 grad(E)=0.537 E(BOND)=64.572 E(ANGL)=41.754 | | E(DIHE)=19.229 E(IMPR)=6.673 E(VDW )=32.457 E(ELEC)=34.693 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-207.471 E(kin)=7166.775 temperature=499.963 | | Etotal =-7374.245 grad(E)=37.469 E(BOND)=2487.781 E(ANGL)=1993.927 | | E(DIHE)=1745.211 E(IMPR)=190.948 E(VDW )=512.903 E(ELEC)=-14353.194 | | E(HARM)=0.000 E(CDIH)=14.251 E(NCS )=0.000 E(NOE )=33.928 | | 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 100 steps ----------------------- | E(kin)+E(total)=91.725 E(kin)=93.273 temperature=6.507 | | Etotal =124.583 grad(E)=0.459 E(BOND)=70.288 E(ANGL)=59.886 | | E(DIHE)=113.432 E(IMPR)=10.562 E(VDW )=149.787 E(ELEC)=175.395 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=7.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-598.355 E(kin)=7244.883 temperature=505.412 | | Etotal =-7843.237 grad(E)=37.249 E(BOND)=2333.759 E(ANGL)=2113.557 | | E(DIHE)=1610.222 E(IMPR)=211.240 E(VDW )=518.004 E(ELEC)=-14692.350 | | E(HARM)=0.000 E(CDIH)=21.520 E(NCS )=0.000 E(NOE )=40.810 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-505.039 E(kin)=7203.913 temperature=502.554 | | Etotal =-7708.952 grad(E)=37.051 E(BOND)=2436.023 E(ANGL)=2050.020 | | E(DIHE)=1621.363 E(IMPR)=207.488 E(VDW )=400.439 E(ELEC)=-14478.363 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=40.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.458 E(kin)=82.245 temperature=5.738 | | Etotal =100.453 grad(E)=0.477 E(BOND)=66.741 E(ANGL)=45.807 | | E(DIHE)=10.043 E(IMPR)=3.527 E(VDW )=39.419 E(ELEC)=100.426 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=4.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-306.660 E(kin)=7179.154 temperature=500.827 | | Etotal =-7485.814 grad(E)=37.330 E(BOND)=2470.529 E(ANGL)=2012.624 | | E(DIHE)=1703.928 E(IMPR)=196.462 E(VDW )=475.415 E(ELEC)=-14394.917 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=36.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.662 E(kin)=91.439 temperature=6.379 | | Etotal =196.484 grad(E)=0.505 E(BOND)=73.305 E(ANGL)=61.559 | | E(DIHE)=109.636 E(IMPR)=11.803 E(VDW )=135.226 E(ELEC)=165.385 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-970.223 E(kin)=7205.933 temperature=502.695 | | Etotal =-8176.155 grad(E)=36.600 E(BOND)=2397.661 E(ANGL)=1931.150 | | E(DIHE)=1587.326 E(IMPR)=224.316 E(VDW )=548.815 E(ELEC)=-14912.316 | | E(HARM)=0.000 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=36.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-866.765 E(kin)=7211.894 temperature=503.111 | | Etotal =-8078.659 grad(E)=36.621 E(BOND)=2386.114 E(ANGL)=1979.013 | | E(DIHE)=1585.604 E(IMPR)=211.418 E(VDW )=551.091 E(ELEC)=-14846.634 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=40.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.024 E(kin)=70.647 temperature=4.928 | | Etotal =97.796 grad(E)=0.358 E(BOND)=52.934 E(ANGL)=42.024 | | E(DIHE)=4.837 E(IMPR)=6.707 E(VDW )=16.971 E(ELEC)=39.928 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 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)=-446.686 E(kin)=7187.339 temperature=501.398 | | Etotal =-7634.025 grad(E)=37.153 E(BOND)=2449.425 E(ANGL)=2004.221 | | E(DIHE)=1674.347 E(IMPR)=200.201 E(VDW )=494.334 E(ELEC)=-14507.846 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=37.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=286.825 E(kin)=87.861 temperature=6.129 | | Etotal =311.842 grad(E)=0.564 E(BOND)=77.890 E(ANGL)=59.123 | | E(DIHE)=107.917 E(IMPR)=12.557 E(VDW )=121.903 E(ELEC)=243.252 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=6.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1092.893 E(kin)=7249.936 temperature=505.765 | | Etotal =-8342.829 grad(E)=35.695 E(BOND)=2307.580 E(ANGL)=2054.030 | | E(DIHE)=1555.854 E(IMPR)=234.964 E(VDW )=581.548 E(ELEC)=-15130.134 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=46.638 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1025.962 E(kin)=7181.287 temperature=500.976 | | Etotal =-8207.249 grad(E)=36.363 E(BOND)=2361.968 E(ANGL)=2048.996 | | E(DIHE)=1578.640 E(IMPR)=228.068 E(VDW )=604.254 E(ELEC)=-15081.476 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=38.679 | | 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)=51.022 E(kin)=53.747 temperature=3.749 | | Etotal =73.434 grad(E)=0.247 E(BOND)=42.060 E(ANGL)=48.189 | | E(DIHE)=14.772 E(IMPR)=4.898 E(VDW )=20.821 E(ELEC)=73.179 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-562.542 E(kin)=7186.129 temperature=501.313 | | Etotal =-7748.670 grad(E)=36.995 E(BOND)=2431.934 E(ANGL)=2013.176 | | E(DIHE)=1655.206 E(IMPR)=205.774 E(VDW )=516.318 E(ELEC)=-14622.572 | | E(HARM)=0.000 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=37.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=346.446 E(kin)=82.215 temperature=5.735 | | Etotal =362.558 grad(E)=0.605 E(BOND)=80.194 E(ANGL)=59.846 | | E(DIHE)=104.048 E(IMPR)=15.975 E(VDW )=117.933 E(ELEC)=317.894 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1325.253 E(kin)=7088.408 temperature=494.496 | | Etotal =-8413.661 grad(E)=36.309 E(BOND)=2375.529 E(ANGL)=2023.701 | | E(DIHE)=1532.925 E(IMPR)=218.731 E(VDW )=479.021 E(ELEC)=-15088.355 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=33.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1210.719 E(kin)=7193.605 temperature=501.835 | | Etotal =-8404.324 grad(E)=36.153 E(BOND)=2338.273 E(ANGL)=2023.686 | | E(DIHE)=1545.685 E(IMPR)=225.294 E(VDW )=535.745 E(ELEC)=-15123.328 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=35.363 | | 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)=71.871 E(kin)=51.469 temperature=3.591 | | Etotal =84.356 grad(E)=0.321 E(BOND)=46.537 E(ANGL)=37.119 | | E(DIHE)=15.091 E(IMPR)=9.548 E(VDW )=34.846 E(ELEC)=27.150 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=3.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-670.571 E(kin)=7187.375 temperature=501.400 | | Etotal =-7857.946 grad(E)=36.854 E(BOND)=2416.324 E(ANGL)=2014.928 | | E(DIHE)=1636.952 E(IMPR)=209.027 E(VDW )=519.556 E(ELEC)=-14706.032 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=37.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=399.041 E(kin)=77.987 temperature=5.440 | | Etotal =412.834 grad(E)=0.649 E(BOND)=83.298 E(ANGL)=56.830 | | E(DIHE)=103.564 E(IMPR)=16.756 E(VDW )=108.835 E(ELEC)=345.201 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=6.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1331.282 E(kin)=7149.964 temperature=498.791 | | Etotal =-8481.246 grad(E)=35.777 E(BOND)=2333.942 E(ANGL)=2018.252 | | E(DIHE)=1517.063 E(IMPR)=194.063 E(VDW )=471.683 E(ELEC)=-15058.170 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=28.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1292.013 E(kin)=7168.302 temperature=500.070 | | Etotal =-8460.315 grad(E)=36.032 E(BOND)=2317.464 E(ANGL)=2017.831 | | E(DIHE)=1512.937 E(IMPR)=215.053 E(VDW )=496.535 E(ELEC)=-15071.301 | | E(HARM)=0.000 E(CDIH)=17.675 E(NCS )=0.000 E(NOE )=33.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.284 E(kin)=45.837 temperature=3.198 | | Etotal =46.135 grad(E)=0.225 E(BOND)=36.173 E(ANGL)=37.615 | | E(DIHE)=9.332 E(IMPR)=10.075 E(VDW )=26.336 E(ELEC)=26.854 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-759.348 E(kin)=7184.650 temperature=501.210 | | Etotal =-7943.999 grad(E)=36.737 E(BOND)=2402.201 E(ANGL)=2015.343 | | E(DIHE)=1619.236 E(IMPR)=209.888 E(VDW )=516.267 E(ELEC)=-14758.213 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=36.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=428.751 E(kin)=74.551 temperature=5.201 | | Etotal =436.828 grad(E)=0.671 E(BOND)=85.621 E(ANGL)=54.511 | | E(DIHE)=105.305 E(IMPR)=16.112 E(VDW )=101.572 E(ELEC)=344.356 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1437.488 E(kin)=7220.414 temperature=503.705 | | Etotal =-8657.902 grad(E)=35.456 E(BOND)=2277.110 E(ANGL)=2104.689 | | E(DIHE)=1522.272 E(IMPR)=220.089 E(VDW )=498.788 E(ELEC)=-15327.739 | | E(HARM)=0.000 E(CDIH)=18.022 E(NCS )=0.000 E(NOE )=28.868 | | 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)=-1348.636 E(kin)=7181.492 temperature=500.990 | | Etotal =-8530.128 grad(E)=35.945 E(BOND)=2308.746 E(ANGL)=2056.328 | | E(DIHE)=1515.278 E(IMPR)=214.214 E(VDW )=528.699 E(ELEC)=-15203.431 | | E(HARM)=0.000 E(CDIH)=19.469 E(NCS )=0.000 E(NOE )=30.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.350 E(kin)=56.214 temperature=3.922 | | Etotal =70.897 grad(E)=0.304 E(BOND)=42.114 E(ANGL)=39.556 | | E(DIHE)=6.501 E(IMPR)=11.248 E(VDW )=43.997 E(ELEC)=80.681 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-833.009 E(kin)=7184.255 temperature=501.183 | | Etotal =-8017.265 grad(E)=36.638 E(BOND)=2390.519 E(ANGL)=2020.466 | | E(DIHE)=1606.241 E(IMPR)=210.429 E(VDW )=517.821 E(ELEC)=-14813.865 | | E(HARM)=0.000 E(CDIH)=15.264 E(NCS )=0.000 E(NOE )=35.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=446.133 E(kin)=72.520 temperature=5.059 | | Etotal =452.958 grad(E)=0.689 E(BOND)=87.130 E(ANGL)=54.583 | | E(DIHE)=104.356 E(IMPR)=15.653 E(VDW )=96.364 E(ELEC)=355.320 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1439.228 E(kin)=7091.395 temperature=494.705 | | Etotal =-8530.623 grad(E)=36.433 E(BOND)=2337.744 E(ANGL)=2174.067 | | E(DIHE)=1522.641 E(IMPR)=216.248 E(VDW )=492.257 E(ELEC)=-15323.725 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=31.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1467.001 E(kin)=7167.616 temperature=500.022 | | Etotal =-8634.617 grad(E)=35.731 E(BOND)=2291.181 E(ANGL)=2072.261 | | E(DIHE)=1536.733 E(IMPR)=215.346 E(VDW )=522.339 E(ELEC)=-15323.808 | | E(HARM)=0.000 E(CDIH)=16.800 E(NCS )=0.000 E(NOE )=34.531 | | 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)=12.900 E(kin)=49.888 temperature=3.480 | | Etotal =50.635 grad(E)=0.371 E(BOND)=48.713 E(ANGL)=39.054 | | E(DIHE)=16.945 E(IMPR)=3.403 E(VDW )=15.099 E(ELEC)=20.690 | | E(HARM)=0.000 E(CDIH)=3.809 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-903.453 E(kin)=7182.406 temperature=501.054 | | Etotal =-8085.859 grad(E)=36.537 E(BOND)=2379.481 E(ANGL)=2026.221 | | E(DIHE)=1598.518 E(IMPR)=210.975 E(VDW )=518.323 E(ELEC)=-14870.526 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=35.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=465.442 E(kin)=70.560 temperature=4.922 | | Etotal =469.362 grad(E)=0.720 E(BOND)=89.366 E(ANGL)=55.522 | | E(DIHE)=100.942 E(IMPR)=14.882 E(VDW )=91.004 E(ELEC)=371.423 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1467.998 E(kin)=7166.482 temperature=499.943 | | Etotal =-8634.480 grad(E)=35.935 E(BOND)=2319.086 E(ANGL)=2051.239 | | E(DIHE)=1510.642 E(IMPR)=230.518 E(VDW )=405.871 E(ELEC)=-15208.678 | | E(HARM)=0.000 E(CDIH)=17.238 E(NCS )=0.000 E(NOE )=39.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1499.260 E(kin)=7172.641 temperature=500.373 | | Etotal =-8671.901 grad(E)=35.624 E(BOND)=2276.733 E(ANGL)=2046.280 | | E(DIHE)=1496.502 E(IMPR)=220.518 E(VDW )=463.814 E(ELEC)=-15231.443 | | E(HARM)=0.000 E(CDIH)=16.323 E(NCS )=0.000 E(NOE )=39.373 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.481 E(kin)=52.604 temperature=3.670 | | Etotal =52.520 grad(E)=0.339 E(BOND)=32.892 E(ANGL)=37.076 | | E(DIHE)=10.582 E(IMPR)=9.931 E(VDW )=41.265 E(ELEC)=56.109 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-963.034 E(kin)=7181.430 temperature=500.986 | | Etotal =-8144.464 grad(E)=36.446 E(BOND)=2369.207 E(ANGL)=2028.227 | | E(DIHE)=1588.316 E(IMPR)=211.930 E(VDW )=512.872 E(ELEC)=-14906.617 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=36.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=476.436 E(kin)=69.037 temperature=4.816 | | Etotal =479.016 grad(E)=0.744 E(BOND)=90.808 E(ANGL)=54.296 | | E(DIHE)=100.589 E(IMPR)=14.744 E(VDW )=88.832 E(ELEC)=369.050 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=6.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1548.821 E(kin)=7177.587 temperature=500.718 | | Etotal =-8726.409 grad(E)=35.353 E(BOND)=2315.297 E(ANGL)=2021.045 | | E(DIHE)=1535.447 E(IMPR)=203.070 E(VDW )=453.084 E(ELEC)=-15300.834 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=31.568 | | 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)=-1516.036 E(kin)=7176.092 temperature=500.613 | | Etotal =-8692.128 grad(E)=35.643 E(BOND)=2279.323 E(ANGL)=2045.368 | | E(DIHE)=1524.638 E(IMPR)=210.775 E(VDW )=421.001 E(ELEC)=-15222.639 | | E(HARM)=0.000 E(CDIH)=18.250 E(NCS )=0.000 E(NOE )=31.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.227 E(kin)=41.009 temperature=2.861 | | Etotal =54.191 grad(E)=0.351 E(BOND)=39.304 E(ANGL)=38.644 | | E(DIHE)=10.264 E(IMPR)=6.167 E(VDW )=16.503 E(ELEC)=30.114 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1013.307 E(kin)=7180.945 temperature=500.952 | | Etotal =-8194.251 grad(E)=36.373 E(BOND)=2361.035 E(ANGL)=2029.785 | | E(DIHE)=1582.527 E(IMPR)=211.825 E(VDW )=504.520 E(ELEC)=-14935.347 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=35.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=481.403 E(kin)=66.993 temperature=4.674 | | Etotal =483.375 grad(E)=0.753 E(BOND)=91.129 E(ANGL)=53.293 | | E(DIHE)=97.689 E(IMPR)=14.184 E(VDW )=88.860 E(ELEC)=363.528 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=6.303 | | 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 528048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1680.859 E(kin)=7233.894 temperature=504.646 | | Etotal =-8914.753 grad(E)=35.390 E(BOND)=2269.616 E(ANGL)=1982.112 | | E(DIHE)=1512.350 E(IMPR)=207.032 E(VDW )=397.977 E(ELEC)=-15329.311 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=27.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1588.647 E(kin)=7184.677 temperature=501.212 | | Etotal =-8773.324 grad(E)=35.623 E(BOND)=2274.797 E(ANGL)=2014.728 | | E(DIHE)=1510.098 E(IMPR)=215.793 E(VDW )=449.584 E(ELEC)=-15283.882 | | E(HARM)=0.000 E(CDIH)=17.721 E(NCS )=0.000 E(NOE )=27.838 | | 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)=46.204 E(kin)=39.515 temperature=2.757 | | Etotal =66.726 grad(E)=0.258 E(BOND)=31.680 E(ANGL)=27.022 | | E(DIHE)=16.740 E(IMPR)=6.116 E(VDW )=25.057 E(ELEC)=33.282 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1061.252 E(kin)=7181.256 temperature=500.973 | | Etotal =-8242.507 grad(E)=36.310 E(BOND)=2353.849 E(ANGL)=2028.530 | | E(DIHE)=1576.492 E(IMPR)=212.155 E(VDW )=499.942 E(ELEC)=-14964.391 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=34.982 | | 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 600 steps ----------------------- | E(kin)+E(total)=487.750 E(kin)=65.156 temperature=4.545 | | Etotal =490.068 grad(E)=0.754 E(BOND)=90.908 E(ANGL)=51.784 | | E(DIHE)=95.770 E(IMPR)=13.738 E(VDW )=86.723 E(ELEC)=361.264 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=6.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1662.802 E(kin)=7257.788 temperature=506.312 | | Etotal =-8920.590 grad(E)=35.194 E(BOND)=2246.035 E(ANGL)=2075.756 | | E(DIHE)=1489.556 E(IMPR)=237.619 E(VDW )=423.706 E(ELEC)=-15428.913 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=23.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.620 E(kin)=7165.843 temperature=499.898 | | Etotal =-8856.463 grad(E)=35.484 E(BOND)=2255.181 E(ANGL)=2045.408 | | E(DIHE)=1489.975 E(IMPR)=227.259 E(VDW )=431.249 E(ELEC)=-15353.933 | | E(HARM)=0.000 E(CDIH)=18.273 E(NCS )=0.000 E(NOE )=30.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.797 E(kin)=46.744 temperature=3.261 | | Etotal =59.398 grad(E)=0.248 E(BOND)=32.345 E(ANGL)=53.314 | | E(DIHE)=13.106 E(IMPR)=9.207 E(VDW )=26.614 E(ELEC)=39.855 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=9.144 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1109.665 E(kin)=7180.070 temperature=500.891 | | Etotal =-8289.735 grad(E)=36.247 E(BOND)=2346.259 E(ANGL)=2029.829 | | E(DIHE)=1569.836 E(IMPR)=213.317 E(VDW )=494.658 E(ELEC)=-14994.356 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=34.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=497.856 E(kin)=64.060 temperature=4.469 | | Etotal =498.727 grad(E)=0.760 E(BOND)=91.653 E(ANGL)=52.098 | | E(DIHE)=94.927 E(IMPR)=14.034 E(VDW )=85.627 E(ELEC)=362.448 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=6.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1819.639 E(kin)=7163.220 temperature=499.715 | | Etotal =-8982.858 grad(E)=35.478 E(BOND)=2237.515 E(ANGL)=2035.063 | | E(DIHE)=1491.649 E(IMPR)=221.038 E(VDW )=340.782 E(ELEC)=-15357.888 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=32.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.016 E(kin)=7184.906 temperature=501.228 | | Etotal =-8916.922 grad(E)=35.422 E(BOND)=2256.570 E(ANGL)=2040.227 | | E(DIHE)=1497.615 E(IMPR)=227.761 E(VDW )=385.189 E(ELEC)=-15373.759 | | E(HARM)=0.000 E(CDIH)=17.197 E(NCS )=0.000 E(NOE )=32.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.012 E(kin)=42.049 temperature=2.933 | | Etotal =57.582 grad(E)=0.282 E(BOND)=28.129 E(ANGL)=47.502 | | E(DIHE)=5.018 E(IMPR)=9.090 E(VDW )=22.618 E(ELEC)=51.757 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1154.118 E(kin)=7180.415 temperature=500.915 | | Etotal =-8334.534 grad(E)=36.188 E(BOND)=2339.853 E(ANGL)=2030.571 | | E(DIHE)=1564.678 E(IMPR)=214.349 E(VDW )=486.839 E(ELEC)=-15021.456 | | E(HARM)=0.000 E(CDIH)=16.191 E(NCS )=0.000 E(NOE )=34.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=505.909 E(kin)=62.757 temperature=4.378 | | Etotal =507.238 grad(E)=0.767 E(BOND)=91.599 E(ANGL)=51.853 | | E(DIHE)=93.355 E(IMPR)=14.234 E(VDW )=87.405 E(ELEC)=362.938 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=6.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1766.363 E(kin)=7204.793 temperature=502.615 | | Etotal =-8971.156 grad(E)=35.211 E(BOND)=2178.932 E(ANGL)=2049.193 | | E(DIHE)=1529.061 E(IMPR)=224.624 E(VDW )=359.484 E(ELEC)=-15361.087 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=35.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.002 E(kin)=7161.363 temperature=499.586 | | Etotal =-8959.365 grad(E)=35.397 E(BOND)=2242.456 E(ANGL)=2010.254 | | E(DIHE)=1505.713 E(IMPR)=217.161 E(VDW )=327.577 E(ELEC)=-15313.157 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=33.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.443 E(kin)=45.021 temperature=3.141 | | Etotal =51.256 grad(E)=0.273 E(BOND)=29.156 E(ANGL)=36.560 | | E(DIHE)=14.499 E(IMPR)=6.948 E(VDW )=24.033 E(ELEC)=31.218 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=3.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1197.044 E(kin)=7179.145 temperature=500.826 | | Etotal =-8376.189 grad(E)=36.135 E(BOND)=2333.360 E(ANGL)=2029.217 | | E(DIHE)=1560.747 E(IMPR)=214.536 E(VDW )=476.221 E(ELEC)=-15040.903 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=34.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=514.524 E(kin)=61.916 temperature=4.319 | | Etotal =514.398 grad(E)=0.770 E(BOND)=92.075 E(ANGL)=51.227 | | E(DIHE)=91.458 E(IMPR)=13.886 E(VDW )=93.526 E(ELEC)=358.193 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=6.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1736.051 E(kin)=7132.890 temperature=497.599 | | Etotal =-8868.941 grad(E)=35.776 E(BOND)=2285.678 E(ANGL)=2076.742 | | E(DIHE)=1530.179 E(IMPR)=202.674 E(VDW )=440.380 E(ELEC)=-15443.977 | | E(HARM)=0.000 E(CDIH)=12.240 E(NCS )=0.000 E(NOE )=27.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.127 E(kin)=7164.146 temperature=499.780 | | Etotal =-8896.274 grad(E)=35.419 E(BOND)=2240.442 E(ANGL)=2041.956 | | E(DIHE)=1514.385 E(IMPR)=212.246 E(VDW )=365.911 E(ELEC)=-15317.521 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=32.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.221 E(kin)=42.742 temperature=2.982 | | Etotal =43.787 grad(E)=0.350 E(BOND)=28.770 E(ANGL)=37.082 | | E(DIHE)=6.331 E(IMPR)=5.072 E(VDW )=38.975 E(ELEC)=49.319 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1230.487 E(kin)=7178.208 temperature=500.761 | | Etotal =-8408.694 grad(E)=36.090 E(BOND)=2327.552 E(ANGL)=2030.013 | | E(DIHE)=1557.849 E(IMPR)=214.393 E(VDW )=469.327 E(ELEC)=-15058.191 | | E(HARM)=0.000 E(CDIH)=16.110 E(NCS )=0.000 E(NOE )=34.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=514.766 E(kin)=61.003 temperature=4.256 | | Etotal =513.844 grad(E)=0.770 E(BOND)=92.226 E(ANGL)=50.554 | | E(DIHE)=89.276 E(IMPR)=13.516 E(VDW )=94.912 E(ELEC)=353.438 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1828.127 E(kin)=7256.716 temperature=506.238 | | Etotal =-9084.843 grad(E)=34.565 E(BOND)=2132.917 E(ANGL)=2033.281 | | E(DIHE)=1528.119 E(IMPR)=205.973 E(VDW )=339.361 E(ELEC)=-15359.898 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=25.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.555 E(kin)=7178.485 temperature=500.780 | | Etotal =-8960.041 grad(E)=35.356 E(BOND)=2232.319 E(ANGL)=2029.450 | | E(DIHE)=1551.436 E(IMPR)=207.190 E(VDW )=395.076 E(ELEC)=-15415.380 | | E(HARM)=0.000 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=25.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.195 E(kin)=42.397 temperature=2.958 | | Etotal =51.460 grad(E)=0.311 E(BOND)=39.605 E(ANGL)=32.573 | | E(DIHE)=11.151 E(IMPR)=4.584 E(VDW )=47.769 E(ELEC)=39.434 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1262.902 E(kin)=7178.224 temperature=500.762 | | Etotal =-8441.127 grad(E)=36.047 E(BOND)=2321.950 E(ANGL)=2029.980 | | E(DIHE)=1557.472 E(IMPR)=213.969 E(VDW )=464.959 E(ELEC)=-15079.203 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=33.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=516.000 E(kin)=60.068 temperature=4.190 | | Etotal =515.257 grad(E)=0.770 E(BOND)=92.734 E(ANGL)=49.677 | | E(DIHE)=86.666 E(IMPR)=13.268 E(VDW )=94.434 E(ELEC)=353.165 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=6.675 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1692.725 E(kin)=7160.063 temperature=499.495 | | Etotal =-8852.788 grad(E)=35.543 E(BOND)=2273.635 E(ANGL)=2090.148 | | E(DIHE)=1521.966 E(IMPR)=219.233 E(VDW )=392.554 E(ELEC)=-15405.149 | | E(HARM)=0.000 E(CDIH)=26.553 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1730.170 E(kin)=7149.972 temperature=498.791 | | Etotal =-8880.142 grad(E)=35.496 E(BOND)=2240.380 E(ANGL)=2058.982 | | E(DIHE)=1539.207 E(IMPR)=212.607 E(VDW )=357.092 E(ELEC)=-15335.298 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=32.116 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.209 E(kin)=50.769 temperature=3.542 | | Etotal =64.458 grad(E)=0.404 E(BOND)=42.966 E(ANGL)=29.971 | | E(DIHE)=11.152 E(IMPR)=7.150 E(VDW )=23.916 E(ELEC)=27.003 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1288.862 E(kin)=7176.655 temperature=500.653 | | Etotal =-8465.516 grad(E)=36.017 E(BOND)=2317.419 E(ANGL)=2031.591 | | E(DIHE)=1556.457 E(IMPR)=213.894 E(VDW )=458.967 E(ELEC)=-15093.430 | | E(HARM)=0.000 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=33.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=512.911 E(kin)=59.940 temperature=4.181 | | Etotal =510.963 grad(E)=0.765 E(BOND)=92.594 E(ANGL)=49.241 | | E(DIHE)=84.369 E(IMPR)=13.008 E(VDW )=95.209 E(ELEC)=348.250 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=6.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1810.253 E(kin)=7213.921 temperature=503.252 | | Etotal =-9024.175 grad(E)=35.656 E(BOND)=2248.910 E(ANGL)=1963.961 | | E(DIHE)=1498.095 E(IMPR)=198.333 E(VDW )=338.722 E(ELEC)=-15313.061 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=26.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.619 E(kin)=7183.900 temperature=501.158 | | Etotal =-8922.519 grad(E)=35.573 E(BOND)=2256.257 E(ANGL)=2043.855 | | E(DIHE)=1507.768 E(IMPR)=212.305 E(VDW )=390.811 E(ELEC)=-15380.284 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=29.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.677 E(kin)=41.767 temperature=2.914 | | Etotal =66.613 grad(E)=0.219 E(BOND)=34.273 E(ANGL)=43.206 | | E(DIHE)=5.252 E(IMPR)=5.753 E(VDW )=77.832 E(ELEC)=72.381 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1312.533 E(kin)=7177.036 temperature=500.679 | | Etotal =-8489.569 grad(E)=35.993 E(BOND)=2314.200 E(ANGL)=2032.237 | | E(DIHE)=1553.895 E(IMPR)=213.810 E(VDW )=455.380 E(ELEC)=-15108.528 | | E(HARM)=0.000 E(CDIH)=15.974 E(NCS )=0.000 E(NOE )=33.464 | | 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 950 steps ----------------------- | E(kin)+E(total)=509.359 E(kin)=59.145 temperature=4.126 | | Etotal =507.927 grad(E)=0.753 E(BOND)=91.491 E(ANGL)=49.019 | | E(DIHE)=82.844 E(IMPR)=12.734 E(VDW )=95.593 E(ELEC)=345.360 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=6.544 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1764.643 E(kin)=7181.393 temperature=500.983 | | Etotal =-8946.036 grad(E)=35.400 E(BOND)=2241.645 E(ANGL)=2003.871 | | E(DIHE)=1514.096 E(IMPR)=210.930 E(VDW )=289.020 E(ELEC)=-15265.938 | | E(HARM)=0.000 E(CDIH)=18.327 E(NCS )=0.000 E(NOE )=42.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.180 E(kin)=7160.200 temperature=499.505 | | Etotal =-8944.380 grad(E)=35.479 E(BOND)=2244.184 E(ANGL)=2046.516 | | E(DIHE)=1510.463 E(IMPR)=211.039 E(VDW )=318.911 E(ELEC)=-15328.396 | | E(HARM)=0.000 E(CDIH)=18.535 E(NCS )=0.000 E(NOE )=34.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.195 E(kin)=58.981 temperature=4.115 | | Etotal =64.055 grad(E)=0.417 E(BOND)=49.427 E(ANGL)=34.572 | | E(DIHE)=8.088 E(IMPR)=6.399 E(VDW )=23.174 E(ELEC)=39.476 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=8.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1336.116 E(kin)=7176.194 temperature=500.620 | | Etotal =-8512.310 grad(E)=35.967 E(BOND)=2310.699 E(ANGL)=2032.951 | | E(DIHE)=1551.723 E(IMPR)=213.672 E(VDW )=448.556 E(ELEC)=-15119.521 | | E(HARM)=0.000 E(CDIH)=16.103 E(NCS )=0.000 E(NOE )=33.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=507.040 E(kin)=59.250 temperature=4.133 | | Etotal =505.095 grad(E)=0.748 E(BOND)=91.143 E(ANGL)=48.499 | | E(DIHE)=81.319 E(IMPR)=12.509 E(VDW )=97.942 E(ELEC)=340.123 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1810.399 E(kin)=7139.518 temperature=498.062 | | Etotal =-8949.917 grad(E)=35.138 E(BOND)=2256.514 E(ANGL)=1961.023 | | E(DIHE)=1506.961 E(IMPR)=196.589 E(VDW )=408.065 E(ELEC)=-15335.712 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=44.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.534 E(kin)=7171.340 temperature=500.282 | | Etotal =-8938.873 grad(E)=35.495 E(BOND)=2251.887 E(ANGL)=1999.048 | | E(DIHE)=1517.091 E(IMPR)=207.244 E(VDW )=344.262 E(ELEC)=-15307.346 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=34.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.075 E(kin)=51.499 temperature=3.593 | | Etotal =56.738 grad(E)=0.349 E(BOND)=40.588 E(ANGL)=43.775 | | E(DIHE)=7.649 E(IMPR)=7.175 E(VDW )=47.210 E(ELEC)=54.051 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1356.659 E(kin)=7175.963 temperature=500.604 | | Etotal =-8532.622 grad(E)=35.945 E(BOND)=2307.898 E(ANGL)=2031.336 | | E(DIHE)=1550.074 E(IMPR)=213.366 E(VDW )=443.590 E(ELEC)=-15128.465 | | E(HARM)=0.000 E(CDIH)=16.008 E(NCS )=0.000 E(NOE )=33.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=503.312 E(kin)=58.914 temperature=4.110 | | Etotal =501.376 grad(E)=0.741 E(BOND)=90.260 E(ANGL)=48.821 | | E(DIHE)=79.719 E(IMPR)=12.383 E(VDW )=98.667 E(ELEC)=334.536 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1786.247 E(kin)=7175.866 temperature=500.597 | | Etotal =-8962.113 grad(E)=35.306 E(BOND)=2264.709 E(ANGL)=1974.370 | | E(DIHE)=1500.368 E(IMPR)=205.116 E(VDW )=244.171 E(ELEC)=-15198.715 | | E(HARM)=0.000 E(CDIH)=19.425 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)=-1770.589 E(kin)=7165.975 temperature=499.907 | | Etotal =-8936.564 grad(E)=35.502 E(BOND)=2261.622 E(ANGL)=2023.101 | | E(DIHE)=1503.150 E(IMPR)=204.923 E(VDW )=304.331 E(ELEC)=-15288.369 | | E(HARM)=0.000 E(CDIH)=17.766 E(NCS )=0.000 E(NOE )=36.911 | | 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)=26.320 E(kin)=41.259 temperature=2.878 | | Etotal =45.115 grad(E)=0.200 E(BOND)=38.108 E(ANGL)=26.730 | | E(DIHE)=12.923 E(IMPR)=5.598 E(VDW )=53.504 E(ELEC)=43.458 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=6.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1375.474 E(kin)=7175.509 temperature=500.573 | | Etotal =-8550.983 grad(E)=35.925 E(BOND)=2305.795 E(ANGL)=2030.962 | | E(DIHE)=1547.941 E(IMPR)=212.982 E(VDW )=437.260 E(ELEC)=-15135.733 | | E(HARM)=0.000 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=33.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=499.274 E(kin)=58.264 temperature=4.065 | | Etotal =497.115 grad(E)=0.731 E(BOND)=89.081 E(ANGL)=48.069 | | E(DIHE)=78.545 E(IMPR)=12.284 E(VDW )=101.313 E(ELEC)=328.668 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1749.907 E(kin)=7216.273 temperature=503.416 | | Etotal =-8966.180 grad(E)=34.934 E(BOND)=2191.465 E(ANGL)=2056.280 | | E(DIHE)=1492.510 E(IMPR)=215.250 E(VDW )=222.009 E(ELEC)=-15198.719 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=43.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.477 E(kin)=7162.629 temperature=499.674 | | Etotal =-8884.106 grad(E)=35.518 E(BOND)=2257.600 E(ANGL)=2035.699 | | E(DIHE)=1502.089 E(IMPR)=206.841 E(VDW )=238.781 E(ELEC)=-15186.925 | | E(HARM)=0.000 E(CDIH)=17.826 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.253 E(kin)=46.050 temperature=3.212 | | Etotal =48.742 grad(E)=0.240 E(BOND)=35.182 E(ANGL)=29.839 | | E(DIHE)=5.960 E(IMPR)=9.479 E(VDW )=37.790 E(ELEC)=25.713 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1390.518 E(kin)=7174.949 temperature=500.534 | | Etotal =-8565.467 grad(E)=35.907 E(BOND)=2303.699 E(ANGL)=2031.168 | | E(DIHE)=1545.947 E(IMPR)=212.715 E(VDW )=428.630 E(ELEC)=-15137.959 | | E(HARM)=0.000 E(CDIH)=16.163 E(NCS )=0.000 E(NOE )=34.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=493.417 E(kin)=57.847 temperature=4.035 | | Etotal =491.016 grad(E)=0.722 E(BOND)=87.982 E(ANGL)=47.432 | | E(DIHE)=77.396 E(IMPR)=12.239 E(VDW )=107.324 E(ELEC)=321.658 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=6.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1878.162 E(kin)=7141.710 temperature=498.215 | | Etotal =-9019.872 grad(E)=35.656 E(BOND)=2209.538 E(ANGL)=2071.407 | | E(DIHE)=1469.854 E(IMPR)=213.014 E(VDW )=242.989 E(ELEC)=-15286.444 | | E(HARM)=0.000 E(CDIH)=21.282 E(NCS )=0.000 E(NOE )=38.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.481 E(kin)=7183.891 temperature=501.157 | | Etotal =-8995.372 grad(E)=35.474 E(BOND)=2246.911 E(ANGL)=2030.844 | | E(DIHE)=1489.543 E(IMPR)=217.650 E(VDW )=248.353 E(ELEC)=-15283.479 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=39.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.799 E(kin)=46.231 temperature=3.225 | | Etotal =67.976 grad(E)=0.318 E(BOND)=41.481 E(ANGL)=46.351 | | E(DIHE)=8.880 E(IMPR)=9.506 E(VDW )=18.699 E(ELEC)=26.203 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=3.094 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1408.058 E(kin)=7175.322 temperature=500.560 | | Etotal =-8583.380 grad(E)=35.889 E(BOND)=2301.333 E(ANGL)=2031.154 | | E(DIHE)=1543.597 E(IMPR)=212.920 E(VDW )=421.119 E(ELEC)=-15144.023 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=34.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=490.412 E(kin)=57.437 temperature=4.007 | | Etotal =488.491 grad(E)=0.715 E(BOND)=87.286 E(ANGL)=47.387 | | E(DIHE)=76.621 E(IMPR)=12.178 E(VDW )=111.134 E(ELEC)=316.270 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=6.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1855.466 E(kin)=7135.816 temperature=497.804 | | Etotal =-8991.282 grad(E)=35.542 E(BOND)=2196.466 E(ANGL)=2081.712 | | E(DIHE)=1440.676 E(IMPR)=212.262 E(VDW )=333.907 E(ELEC)=-15303.270 | | E(HARM)=0.000 E(CDIH)=15.692 E(NCS )=0.000 E(NOE )=31.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.736 E(kin)=7163.676 temperature=499.747 | | Etotal =-9027.412 grad(E)=35.487 E(BOND)=2246.953 E(ANGL)=2004.867 | | E(DIHE)=1453.545 E(IMPR)=203.939 E(VDW )=321.173 E(ELEC)=-15310.854 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=38.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.759 E(kin)=45.682 temperature=3.187 | | Etotal =46.520 grad(E)=0.272 E(BOND)=41.431 E(ANGL)=45.914 | | E(DIHE)=9.748 E(IMPR)=5.440 E(VDW )=48.493 E(ELEC)=27.510 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1426.285 E(kin)=7174.856 temperature=500.527 | | Etotal =-8601.141 grad(E)=35.873 E(BOND)=2299.158 E(ANGL)=2030.103 | | E(DIHE)=1539.995 E(IMPR)=212.561 E(VDW )=417.121 E(ELEC)=-15150.696 | | E(HARM)=0.000 E(CDIH)=16.052 E(NCS )=0.000 E(NOE )=34.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=488.745 E(kin)=57.059 temperature=3.981 | | Etotal =486.556 grad(E)=0.707 E(BOND)=86.581 E(ANGL)=47.609 | | E(DIHE)=77.144 E(IMPR)=12.110 E(VDW )=111.060 E(ELEC)=311.648 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1811.898 E(kin)=7120.600 temperature=496.742 | | Etotal =-8932.498 grad(E)=36.023 E(BOND)=2322.522 E(ANGL)=1980.644 | | E(DIHE)=1504.651 E(IMPR)=203.550 E(VDW )=268.935 E(ELEC)=-15264.068 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=31.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.392 E(kin)=7163.133 temperature=499.709 | | Etotal =-8980.526 grad(E)=35.509 E(BOND)=2250.883 E(ANGL)=2010.203 | | E(DIHE)=1473.543 E(IMPR)=198.299 E(VDW )=358.269 E(ELEC)=-15319.057 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.469 E(kin)=40.440 temperature=2.821 | | Etotal =39.388 grad(E)=0.280 E(BOND)=38.805 E(ANGL)=33.555 | | E(DIHE)=18.840 E(IMPR)=5.263 E(VDW )=69.434 E(ELEC)=46.144 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=3.652 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1441.328 E(kin)=7174.405 temperature=500.496 | | Etotal =-8615.733 grad(E)=35.859 E(BOND)=2297.301 E(ANGL)=2029.338 | | E(DIHE)=1537.439 E(IMPR)=212.013 E(VDW )=414.857 E(ELEC)=-15157.171 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=34.464 | | 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 1300 steps ----------------------- | E(kin)+E(total)=485.126 E(kin)=56.556 temperature=3.945 | | Etotal =482.715 grad(E)=0.699 E(BOND)=85.744 E(ANGL)=47.301 | | E(DIHE)=76.807 E(IMPR)=12.231 E(VDW )=110.334 E(ELEC)=307.440 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1719.896 E(kin)=7189.240 temperature=501.530 | | Etotal =-8909.136 grad(E)=35.429 E(BOND)=2268.633 E(ANGL)=1951.464 | | E(DIHE)=1489.894 E(IMPR)=231.958 E(VDW )=200.552 E(ELEC)=-15094.218 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=33.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.966 E(kin)=7156.112 temperature=499.219 | | Etotal =-8943.078 grad(E)=35.533 E(BOND)=2250.094 E(ANGL)=1998.339 | | E(DIHE)=1495.712 E(IMPR)=213.903 E(VDW )=209.624 E(ELEC)=-15162.089 | | E(HARM)=0.000 E(CDIH)=13.451 E(NCS )=0.000 E(NOE )=37.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.272 E(kin)=35.494 temperature=2.476 | | Etotal =52.602 grad(E)=0.195 E(BOND)=29.879 E(ANGL)=28.069 | | E(DIHE)=9.908 E(IMPR)=10.900 E(VDW )=35.494 E(ELEC)=68.581 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=3.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1454.129 E(kin)=7173.727 temperature=500.448 | | Etotal =-8627.856 grad(E)=35.847 E(BOND)=2295.553 E(ANGL)=2028.189 | | E(DIHE)=1535.894 E(IMPR)=212.083 E(VDW )=407.256 E(ELEC)=-15157.353 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=34.591 | | E(COUP)=0.000 E(CARB)=0.000 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)=480.565 E(kin)=56.024 temperature=3.908 | | Etotal =477.816 grad(E)=0.689 E(BOND)=84.807 E(ANGL)=47.095 | | E(DIHE)=75.806 E(IMPR)=12.189 E(VDW )=115.202 E(ELEC)=301.983 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1654.599 E(kin)=7109.480 temperature=495.966 | | Etotal =-8764.080 grad(E)=36.170 E(BOND)=2375.723 E(ANGL)=1997.937 | | E(DIHE)=1505.700 E(IMPR)=206.967 E(VDW )=191.866 E(ELEC)=-15100.607 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=49.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.921 E(kin)=7158.524 temperature=499.388 | | Etotal =-8849.445 grad(E)=35.667 E(BOND)=2270.035 E(ANGL)=2038.643 | | E(DIHE)=1496.446 E(IMPR)=210.028 E(VDW )=190.437 E(ELEC)=-15102.642 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=32.808 | | 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)=28.245 E(kin)=37.335 temperature=2.605 | | Etotal =44.896 grad(E)=0.215 E(BOND)=35.312 E(ANGL)=27.456 | | E(DIHE)=13.111 E(IMPR)=5.673 E(VDW )=21.054 E(ELEC)=25.455 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=7.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1462.586 E(kin)=7173.184 temperature=500.410 | | Etotal =-8635.770 grad(E)=35.841 E(BOND)=2294.641 E(ANGL)=2028.563 | | E(DIHE)=1534.485 E(IMPR)=212.009 E(VDW )=399.513 E(ELEC)=-15155.399 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=34.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=473.977 E(kin)=55.537 temperature=3.874 | | Etotal =471.081 grad(E)=0.679 E(BOND)=83.680 E(ANGL)=46.577 | | E(DIHE)=74.840 E(IMPR)=12.024 E(VDW )=120.135 E(ELEC)=296.754 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1636.724 E(kin)=7216.089 temperature=503.403 | | Etotal =-8852.813 grad(E)=35.753 E(BOND)=2272.746 E(ANGL)=2019.164 | | E(DIHE)=1510.560 E(IMPR)=236.253 E(VDW )=106.249 E(ELEC)=-15037.950 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=27.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1601.305 E(kin)=7166.984 temperature=499.978 | | Etotal =-8768.289 grad(E)=35.805 E(BOND)=2273.593 E(ANGL)=2064.024 | | E(DIHE)=1502.624 E(IMPR)=213.847 E(VDW )=175.759 E(ELEC)=-15046.772 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=33.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.325 E(kin)=36.659 temperature=2.557 | | Etotal =47.883 grad(E)=0.195 E(BOND)=31.283 E(ANGL)=38.156 | | E(DIHE)=9.169 E(IMPR)=11.364 E(VDW )=41.752 E(ELEC)=33.206 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1467.369 E(kin)=7172.971 temperature=500.396 | | Etotal =-8640.340 grad(E)=35.839 E(BOND)=2293.916 E(ANGL)=2029.786 | | E(DIHE)=1533.386 E(IMPR)=212.073 E(VDW )=391.797 E(ELEC)=-15151.654 | | E(HARM)=0.000 E(CDIH)=15.876 E(NCS )=0.000 E(NOE )=34.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=466.467 E(kin)=55.005 temperature=3.837 | | Etotal =463.604 grad(E)=0.668 E(BOND)=82.519 E(ANGL)=46.762 | | E(DIHE)=73.787 E(IMPR)=12.006 E(VDW )=125.147 E(ELEC)=292.331 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1718.093 E(kin)=7084.701 temperature=494.238 | | Etotal =-8802.793 grad(E)=36.110 E(BOND)=2280.936 E(ANGL)=2054.021 | | E(DIHE)=1468.652 E(IMPR)=213.293 E(VDW )=205.492 E(ELEC)=-15076.999 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=38.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.987 E(kin)=7174.684 temperature=500.515 | | Etotal =-8869.671 grad(E)=35.753 E(BOND)=2273.268 E(ANGL)=2059.732 | | E(DIHE)=1487.509 E(IMPR)=222.341 E(VDW )=164.923 E(ELEC)=-15126.790 | | E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=35.272 | | 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)=26.741 E(kin)=36.197 temperature=2.525 | | Etotal =41.963 grad(E)=0.286 E(BOND)=31.665 E(ANGL)=35.118 | | E(DIHE)=15.580 E(IMPR)=5.594 E(VDW )=24.478 E(ELEC)=35.217 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=9.444 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1474.957 E(kin)=7173.028 temperature=500.399 | | Etotal =-8647.984 grad(E)=35.836 E(BOND)=2293.227 E(ANGL)=2030.784 | | E(DIHE)=1531.857 E(IMPR)=212.415 E(VDW )=384.235 E(ELEC)=-15150.825 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=34.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=460.469 E(kin)=54.484 temperature=3.801 | | Etotal =457.731 grad(E)=0.659 E(BOND)=81.422 E(ANGL)=46.731 | | E(DIHE)=73.069 E(IMPR)=11.991 E(VDW )=129.685 E(ELEC)=287.524 | | E(HARM)=0.000 E(CDIH)=4.603 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 | ------------------------------------------------------------------------------- NBONDS: found 572451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1778.919 E(kin)=7161.857 temperature=499.620 | | Etotal =-8940.776 grad(E)=35.503 E(BOND)=2206.739 E(ANGL)=2036.356 | | E(DIHE)=1463.273 E(IMPR)=217.952 E(VDW )=316.565 E(ELEC)=-15243.074 | | E(HARM)=0.000 E(CDIH)=27.130 E(NCS )=0.000 E(NOE )=34.283 | | 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)=-1699.675 E(kin)=7175.844 temperature=500.596 | | Etotal =-8875.518 grad(E)=35.689 E(BOND)=2265.930 E(ANGL)=2035.466 | | E(DIHE)=1478.265 E(IMPR)=213.789 E(VDW )=301.178 E(ELEC)=-15222.266 | | E(HARM)=0.000 E(CDIH)=14.383 E(NCS )=0.000 E(NOE )=37.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.766 E(kin)=44.975 temperature=3.138 | | Etotal =66.206 grad(E)=0.286 E(BOND)=34.924 E(ANGL)=36.803 | | E(DIHE)=12.480 E(IMPR)=6.662 E(VDW )=29.765 E(ELEC)=64.739 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=8.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1482.206 E(kin)=7173.118 temperature=500.406 | | Etotal =-8655.324 grad(E)=35.832 E(BOND)=2292.347 E(ANGL)=2030.935 | | E(DIHE)=1530.128 E(IMPR)=212.459 E(VDW )=381.555 E(ELEC)=-15153.129 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=34.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=454.785 E(kin)=54.205 temperature=3.781 | | Etotal =452.235 grad(E)=0.651 E(BOND)=80.488 E(ANGL)=46.451 | | E(DIHE)=72.536 E(IMPR)=11.859 E(VDW )=128.528 E(ELEC)=283.368 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1676.308 E(kin)=7192.313 temperature=501.745 | | Etotal =-8868.621 grad(E)=35.628 E(BOND)=2268.289 E(ANGL)=2024.635 | | E(DIHE)=1489.385 E(IMPR)=226.218 E(VDW )=243.516 E(ELEC)=-15179.021 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=44.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1722.154 E(kin)=7155.447 temperature=499.173 | | Etotal =-8877.601 grad(E)=35.642 E(BOND)=2257.307 E(ANGL)=2047.787 | | E(DIHE)=1480.194 E(IMPR)=217.443 E(VDW )=206.330 E(ELEC)=-15138.219 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=38.533 | | 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)=30.876 E(kin)=33.742 temperature=2.354 | | Etotal =42.523 grad(E)=0.226 E(BOND)=32.324 E(ANGL)=29.923 | | E(DIHE)=9.671 E(IMPR)=8.128 E(VDW )=45.796 E(ELEC)=49.968 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1489.704 E(kin)=7172.566 temperature=500.367 | | Etotal =-8662.270 grad(E)=35.826 E(BOND)=2291.252 E(ANGL)=2031.461 | | E(DIHE)=1528.568 E(IMPR)=212.615 E(VDW )=376.079 E(ELEC)=-15152.663 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=34.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=449.599 E(kin)=53.772 temperature=3.751 | | Etotal =446.853 grad(E)=0.643 E(BOND)=79.660 E(ANGL)=46.118 | | E(DIHE)=71.941 E(IMPR)=11.792 E(VDW )=130.378 E(ELEC)=279.058 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=6.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1682.549 E(kin)=7151.742 temperature=498.915 | | Etotal =-8834.291 grad(E)=35.788 E(BOND)=2276.484 E(ANGL)=2052.730 | | E(DIHE)=1483.573 E(IMPR)=205.418 E(VDW )=77.536 E(ELEC)=-14977.934 | | E(HARM)=0.000 E(CDIH)=16.043 E(NCS )=0.000 E(NOE )=31.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1664.319 E(kin)=7168.045 temperature=500.052 | | Etotal =-8832.363 grad(E)=35.639 E(BOND)=2259.101 E(ANGL)=2084.795 | | E(DIHE)=1491.799 E(IMPR)=222.171 E(VDW )=171.758 E(ELEC)=-15114.146 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=37.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.908 E(kin)=36.876 temperature=2.573 | | Etotal =40.130 grad(E)=0.195 E(BOND)=37.698 E(ANGL)=32.138 | | E(DIHE)=3.746 E(IMPR)=9.685 E(VDW )=50.711 E(ELEC)=66.164 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1494.995 E(kin)=7172.429 temperature=500.358 | | Etotal =-8667.425 grad(E)=35.820 E(BOND)=2290.278 E(ANGL)=2033.078 | | E(DIHE)=1527.454 E(IMPR)=212.905 E(VDW )=369.888 E(ELEC)=-15151.496 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=34.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=443.760 E(kin)=53.345 temperature=3.721 | | Etotal =441.051 grad(E)=0.635 E(BOND)=78.911 E(ANGL)=46.662 | | E(DIHE)=71.125 E(IMPR)=11.848 E(VDW )=133.371 E(ELEC)=275.117 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1664.997 E(kin)=7189.590 temperature=501.555 | | Etotal =-8854.586 grad(E)=35.464 E(BOND)=2279.746 E(ANGL)=2034.192 | | E(DIHE)=1483.325 E(IMPR)=235.768 E(VDW )=191.754 E(ELEC)=-15137.772 | | E(HARM)=0.000 E(CDIH)=17.903 E(NCS )=0.000 E(NOE )=40.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1644.430 E(kin)=7165.305 temperature=499.861 | | Etotal =-8809.735 grad(E)=35.627 E(BOND)=2253.729 E(ANGL)=2062.574 | | E(DIHE)=1477.118 E(IMPR)=219.951 E(VDW )=188.004 E(ELEC)=-15062.800 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=38.098 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.116 E(kin)=31.990 temperature=2.232 | | Etotal =42.832 grad(E)=0.196 E(BOND)=25.810 E(ANGL)=34.167 | | E(DIHE)=9.072 E(IMPR)=6.015 E(VDW )=54.525 E(ELEC)=55.431 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1499.390 E(kin)=7172.220 temperature=500.343 | | Etotal =-8671.610 grad(E)=35.814 E(BOND)=2289.203 E(ANGL)=2033.945 | | E(DIHE)=1525.973 E(IMPR)=213.112 E(VDW )=364.538 E(ELEC)=-15148.888 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=34.927 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=437.951 E(kin)=52.853 temperature=3.687 | | Etotal =435.243 grad(E)=0.627 E(BOND)=78.112 E(ANGL)=46.609 | | E(DIHE)=70.603 E(IMPR)=11.778 E(VDW )=135.265 E(ELEC)=271.622 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1700.243 E(kin)=7274.592 temperature=507.485 | | Etotal =-8974.835 grad(E)=34.804 E(BOND)=2232.594 E(ANGL)=2023.020 | | E(DIHE)=1495.619 E(IMPR)=218.671 E(VDW )=109.746 E(ELEC)=-15102.574 | | E(HARM)=0.000 E(CDIH)=10.337 E(NCS )=0.000 E(NOE )=37.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1617.677 E(kin)=7172.685 temperature=500.376 | | Etotal =-8790.362 grad(E)=35.654 E(BOND)=2259.792 E(ANGL)=2049.362 | | E(DIHE)=1497.124 E(IMPR)=230.274 E(VDW )=216.449 E(ELEC)=-15088.739 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=31.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.482 E(kin)=56.609 temperature=3.949 | | Etotal =70.637 grad(E)=0.467 E(BOND)=29.599 E(ANGL)=38.501 | | E(DIHE)=8.279 E(IMPR)=6.345 E(VDW )=41.164 E(ELEC)=21.432 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1502.770 E(kin)=7172.233 temperature=500.344 | | Etotal =-8675.003 grad(E)=35.810 E(BOND)=2288.362 E(ANGL)=2034.386 | | E(DIHE)=1525.149 E(IMPR)=213.602 E(VDW )=360.307 E(ELEC)=-15147.169 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=34.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=432.136 E(kin)=52.965 temperature=3.695 | | Etotal =429.602 grad(E)=0.624 E(BOND)=77.306 E(ANGL)=46.469 | | E(DIHE)=69.767 E(IMPR)=12.004 E(VDW )=135.760 E(ELEC)=267.925 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=6.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1834.659 E(kin)=7206.334 temperature=502.723 | | Etotal =-9040.993 grad(E)=35.119 E(BOND)=2249.082 E(ANGL)=2028.816 | | E(DIHE)=1494.323 E(IMPR)=224.328 E(VDW )=214.861 E(ELEC)=-15303.409 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=37.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.113 E(kin)=7182.470 temperature=501.058 | | Etotal =-8950.583 grad(E)=35.508 E(BOND)=2250.472 E(ANGL)=2037.371 | | E(DIHE)=1485.698 E(IMPR)=226.280 E(VDW )=190.108 E(ELEC)=-15185.385 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=30.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.167 E(kin)=42.282 temperature=2.950 | | Etotal =51.795 grad(E)=0.410 E(BOND)=29.857 E(ANGL)=39.387 | | E(DIHE)=9.589 E(IMPR)=4.895 E(VDW )=32.205 E(ELEC)=52.999 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=7.807 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1510.141 E(kin)=7172.517 temperature=500.364 | | Etotal =-8682.658 grad(E)=35.801 E(BOND)=2287.310 E(ANGL)=2034.469 | | E(DIHE)=1524.053 E(IMPR)=213.954 E(VDW )=355.580 E(ELEC)=-15148.231 | | E(HARM)=0.000 E(CDIH)=15.495 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=428.341 E(kin)=52.724 temperature=3.678 | | Etotal =426.095 grad(E)=0.621 E(BOND)=76.640 E(ANGL)=46.289 | | E(DIHE)=69.114 E(IMPR)=12.045 E(VDW )=136.858 E(ELEC)=264.400 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1807.976 E(kin)=7200.243 temperature=502.298 | | Etotal =-9008.218 grad(E)=35.504 E(BOND)=2263.606 E(ANGL)=2056.655 | | E(DIHE)=1483.488 E(IMPR)=202.937 E(VDW )=290.142 E(ELEC)=-15346.790 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=25.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.517 E(kin)=7164.980 temperature=499.838 | | Etotal =-8998.497 grad(E)=35.506 E(BOND)=2251.461 E(ANGL)=2030.972 | | E(DIHE)=1491.211 E(IMPR)=212.449 E(VDW )=239.094 E(ELEC)=-15272.288 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=37.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.022 E(kin)=40.551 temperature=2.829 | | Etotal =53.936 grad(E)=0.351 E(BOND)=26.399 E(ANGL)=39.950 | | E(DIHE)=5.842 E(IMPR)=12.217 E(VDW )=38.601 E(ELEC)=37.979 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=8.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1518.881 E(kin)=7172.314 temperature=500.350 | | Etotal =-8691.194 grad(E)=35.793 E(BOND)=2286.341 E(ANGL)=2034.374 | | E(DIHE)=1523.165 E(IMPR)=213.914 E(VDW )=352.431 E(ELEC)=-15151.583 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=34.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=425.793 E(kin)=52.446 temperature=3.659 | | Etotal =423.499 grad(E)=0.617 E(BOND)=75.945 E(ANGL)=46.133 | | E(DIHE)=68.388 E(IMPR)=12.052 E(VDW )=136.459 E(ELEC)=261.652 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1906.989 E(kin)=7153.000 temperature=499.002 | | Etotal =-9059.989 grad(E)=35.588 E(BOND)=2252.377 E(ANGL)=2027.208 | | E(DIHE)=1461.900 E(IMPR)=209.310 E(VDW )=292.592 E(ELEC)=-15340.849 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=30.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.271 E(kin)=7178.557 temperature=500.785 | | Etotal =-9086.827 grad(E)=35.485 E(BOND)=2250.969 E(ANGL)=2011.238 | | E(DIHE)=1471.745 E(IMPR)=218.154 E(VDW )=264.074 E(ELEC)=-15350.458 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=34.199 | | 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)=35.146 E(kin)=49.246 temperature=3.435 | | Etotal =46.150 grad(E)=0.287 E(BOND)=30.723 E(ANGL)=37.160 | | E(DIHE)=10.767 E(IMPR)=8.634 E(VDW )=23.152 E(ELEC)=33.167 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=5.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1529.128 E(kin)=7172.478 temperature=500.361 | | Etotal =-8701.606 grad(E)=35.785 E(BOND)=2285.410 E(ANGL)=2033.765 | | E(DIHE)=1521.812 E(IMPR)=214.025 E(VDW )=350.106 E(ELEC)=-15156.817 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=34.772 | | 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 1900 steps ----------------------- | E(kin)+E(total)=424.790 E(kin)=52.374 temperature=3.654 | | Etotal =422.728 grad(E)=0.613 E(BOND)=75.317 E(ANGL)=46.068 | | E(DIHE)=68.005 E(IMPR)=11.994 E(VDW )=135.444 E(ELEC)=260.197 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=6.906 | | 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 580290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1867.271 E(kin)=7164.489 temperature=499.804 | | Etotal =-9031.761 grad(E)=35.789 E(BOND)=2253.807 E(ANGL)=1977.548 | | E(DIHE)=1464.534 E(IMPR)=223.452 E(VDW )=258.290 E(ELEC)=-15246.212 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=26.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1923.539 E(kin)=7164.108 temperature=499.777 | | Etotal =-9087.647 grad(E)=35.469 E(BOND)=2246.087 E(ANGL)=2012.371 | | E(DIHE)=1465.437 E(IMPR)=214.552 E(VDW )=290.893 E(ELEC)=-15358.783 | | E(HARM)=0.000 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=29.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.370 E(kin)=42.665 temperature=2.976 | | Etotal =58.447 grad(E)=0.286 E(BOND)=26.868 E(ANGL)=33.413 | | E(DIHE)=10.359 E(IMPR)=7.132 E(VDW )=18.607 E(ELEC)=55.132 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1539.241 E(kin)=7172.263 temperature=500.346 | | Etotal =-8711.504 grad(E)=35.777 E(BOND)=2284.402 E(ANGL)=2033.217 | | E(DIHE)=1520.367 E(IMPR)=214.039 E(VDW )=348.588 E(ELEC)=-15161.996 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=34.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=423.965 E(kin)=52.165 temperature=3.639 | | Etotal =421.815 grad(E)=0.608 E(BOND)=74.729 E(ANGL)=45.912 | | E(DIHE)=67.737 E(IMPR)=11.895 E(VDW )=134.056 E(ELEC)=258.966 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=6.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1871.936 E(kin)=7216.014 temperature=503.398 | | Etotal =-9087.951 grad(E)=35.642 E(BOND)=2225.037 E(ANGL)=2032.121 | | E(DIHE)=1461.151 E(IMPR)=222.456 E(VDW )=234.647 E(ELEC)=-15306.301 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=34.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.876 E(kin)=7169.109 temperature=500.126 | | Etotal =-9026.985 grad(E)=35.524 E(BOND)=2240.610 E(ANGL)=2024.360 | | E(DIHE)=1469.093 E(IMPR)=218.367 E(VDW )=230.830 E(ELEC)=-15249.324 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=25.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.090 E(kin)=43.769 temperature=3.053 | | Etotal =49.725 grad(E)=0.300 E(BOND)=34.456 E(ANGL)=43.233 | | E(DIHE)=7.530 E(IMPR)=7.903 E(VDW )=16.317 E(ELEC)=30.446 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=5.498 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1547.207 E(kin)=7172.184 temperature=500.341 | | Etotal =-8719.391 grad(E)=35.771 E(BOND)=2283.307 E(ANGL)=2032.995 | | E(DIHE)=1519.085 E(IMPR)=214.147 E(VDW )=345.644 E(ELEC)=-15164.179 | | E(HARM)=0.000 E(CDIH)=15.188 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=421.596 E(kin)=51.974 temperature=3.626 | | Etotal =419.484 grad(E)=0.604 E(BOND)=74.305 E(ANGL)=45.868 | | E(DIHE)=67.372 E(IMPR)=11.831 E(VDW )=133.666 E(ELEC)=256.117 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=7.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4809 SELRPN: 0 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.01624 -0.00958 -0.00762 ang. mom. [amu A/ps] : 141740.31883 -8704.45990 87251.26626 kin. ener. [Kcal/mol] : 0.11880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 12529 exclusions, 4287 interactions(1-4) and 8242 GB exclusions NBONDS: found 581091 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)=-662.024 E(kin)=7348.491 temperature=512.640 | | Etotal =-8010.516 grad(E)=35.160 E(BOND)=2183.807 E(ANGL)=2087.702 | | E(DIHE)=2435.252 E(IMPR)=311.439 E(VDW )=234.647 E(ELEC)=-15306.301 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=34.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1027.522 E(kin)=7168.517 temperature=500.085 | | Etotal =-8196.040 grad(E)=35.583 E(BOND)=2269.332 E(ANGL)=1975.369 | | E(DIHE)=2321.944 E(IMPR)=257.390 E(VDW )=181.243 E(ELEC)=-15241.077 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=30.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-867.063 E(kin)=7211.020 temperature=503.050 | | Etotal =-8078.083 grad(E)=35.834 E(BOND)=2267.425 E(ANGL)=2072.439 | | E(DIHE)=2343.714 E(IMPR)=269.938 E(VDW )=205.070 E(ELEC)=-15282.990 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=34.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.065 E(kin)=46.788 temperature=3.264 | | Etotal =97.662 grad(E)=0.347 E(BOND)=29.164 E(ANGL)=47.727 | | E(DIHE)=33.161 E(IMPR)=16.091 E(VDW )=20.020 E(ELEC)=20.456 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-977.706 E(kin)=7198.570 temperature=502.181 | | Etotal =-8176.277 grad(E)=35.663 E(BOND)=2276.031 E(ANGL)=1961.442 | | E(DIHE)=2322.580 E(IMPR)=259.904 E(VDW )=266.010 E(ELEC)=-15312.817 | | E(HARM)=0.000 E(CDIH)=16.966 E(NCS )=0.000 E(NOE )=33.608 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1000.055 E(kin)=7161.470 temperature=499.593 | | Etotal =-8161.524 grad(E)=35.614 E(BOND)=2252.546 E(ANGL)=2028.919 | | E(DIHE)=2316.038 E(IMPR)=256.910 E(VDW )=212.426 E(ELEC)=-15278.137 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=36.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.484 E(kin)=42.979 temperature=2.998 | | Etotal =45.837 grad(E)=0.193 E(BOND)=36.993 E(ANGL)=28.390 | | E(DIHE)=10.091 E(IMPR)=9.095 E(VDW )=54.367 E(ELEC)=46.289 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-933.559 E(kin)=7186.245 temperature=501.322 | | Etotal =-8119.804 grad(E)=35.724 E(BOND)=2259.985 E(ANGL)=2050.679 | | E(DIHE)=2329.876 E(IMPR)=263.424 E(VDW )=208.748 E(ELEC)=-15280.563 | | E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=35.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.382 E(kin)=51.303 temperature=3.579 | | Etotal =86.949 grad(E)=0.301 E(BOND)=34.130 E(ANGL)=44.893 | | E(DIHE)=28.147 E(IMPR)=14.603 E(VDW )=41.132 E(ELEC)=35.867 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1008.169 E(kin)=7142.376 temperature=498.261 | | Etotal =-8150.545 grad(E)=35.253 E(BOND)=2215.865 E(ANGL)=2022.047 | | E(DIHE)=2316.872 E(IMPR)=250.543 E(VDW )=327.078 E(ELEC)=-15330.198 | | E(HARM)=0.000 E(CDIH)=13.600 E(NCS )=0.000 E(NOE )=33.647 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-998.047 E(kin)=7168.488 temperature=500.083 | | Etotal =-8166.535 grad(E)=35.655 E(BOND)=2247.358 E(ANGL)=2027.587 | | E(DIHE)=2305.144 E(IMPR)=258.537 E(VDW )=277.225 E(ELEC)=-15331.826 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=35.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.541 E(kin)=42.808 temperature=2.986 | | Etotal =42.288 grad(E)=0.209 E(BOND)=28.727 E(ANGL)=27.684 | | E(DIHE)=9.004 E(IMPR)=8.496 E(VDW )=20.170 E(ELEC)=24.037 | | E(HARM)=0.000 E(CDIH)=3.650 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-955.055 E(kin)=7180.326 temperature=500.909 | | Etotal =-8135.381 grad(E)=35.701 E(BOND)=2255.776 E(ANGL)=2042.982 | | E(DIHE)=2321.632 E(IMPR)=261.795 E(VDW )=231.574 E(ELEC)=-15297.651 | | E(HARM)=0.000 E(CDIH)=13.324 E(NCS )=0.000 E(NOE )=35.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.725 E(kin)=49.352 temperature=3.443 | | Etotal =78.240 grad(E)=0.276 E(BOND)=32.971 E(ANGL)=41.444 | | E(DIHE)=26.289 E(IMPR)=13.097 E(VDW )=48.016 E(ELEC)=40.425 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-903.470 E(kin)=7239.202 temperature=505.016 | | Etotal =-8142.672 grad(E)=35.366 E(BOND)=2230.331 E(ANGL)=2018.565 | | E(DIHE)=2313.700 E(IMPR)=258.220 E(VDW )=235.236 E(ELEC)=-15249.993 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=37.927 | | 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)=-885.541 E(kin)=7157.222 temperature=499.297 | | Etotal =-8042.763 grad(E)=35.790 E(BOND)=2271.827 E(ANGL)=2071.194 | | E(DIHE)=2309.825 E(IMPR)=264.813 E(VDW )=241.733 E(ELEC)=-15248.970 | | E(HARM)=0.000 E(CDIH)=13.808 E(NCS )=0.000 E(NOE )=33.006 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.107 E(kin)=51.745 temperature=3.610 | | Etotal =59.140 grad(E)=0.357 E(BOND)=38.444 E(ANGL)=33.588 | | E(DIHE)=14.530 E(IMPR)=8.843 E(VDW )=37.155 E(ELEC)=41.848 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-937.676 E(kin)=7174.550 temperature=500.506 | | Etotal =-8112.226 grad(E)=35.723 E(BOND)=2259.789 E(ANGL)=2050.035 | | E(DIHE)=2318.680 E(IMPR)=262.549 E(VDW )=234.113 E(ELEC)=-15285.481 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=34.642 | | 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 200 steps ----------------------- | E(kin)+E(total)=83.789 E(kin)=50.953 temperature=3.555 | | Etotal =84.106 grad(E)=0.301 E(BOND)=35.116 E(ANGL)=41.466 | | E(DIHE)=24.439 E(IMPR)=12.244 E(VDW )=45.756 E(ELEC)=45.911 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.02126 0.07134 -0.05082 ang. mom. [amu A/ps] : 217864.12678 63214.66137-125275.71360 kin. ener. [Kcal/mol] : 2.33427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-1309.208 E(kin)=6714.363 temperature=468.402 | | Etotal =-8023.571 grad(E)=34.910 E(BOND)=2189.752 E(ANGL)=2074.956 | | E(DIHE)=2313.700 E(IMPR)=361.508 E(VDW )=235.236 E(ELEC)=-15249.993 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=37.927 | | 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 578810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1535.183 E(kin)=6815.166 temperature=475.435 | | Etotal =-8350.348 grad(E)=34.543 E(BOND)=2153.387 E(ANGL)=1968.950 | | E(DIHE)=2296.074 E(IMPR)=310.766 E(VDW )=213.836 E(ELEC)=-15329.638 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=27.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1418.912 E(kin)=6839.318 temperature=477.119 | | Etotal =-8258.230 grad(E)=34.548 E(BOND)=2158.984 E(ANGL)=1963.234 | | E(DIHE)=2301.648 E(IMPR)=318.854 E(VDW )=226.823 E(ELEC)=-15270.583 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=31.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.275 E(kin)=44.591 temperature=3.111 | | Etotal =80.770 grad(E)=0.250 E(BOND)=35.185 E(ANGL)=31.287 | | E(DIHE)=8.448 E(IMPR)=24.313 E(VDW )=22.853 E(ELEC)=36.337 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1620.705 E(kin)=6861.274 temperature=478.651 | | Etotal =-8481.979 grad(E)=34.534 E(BOND)=2128.202 E(ANGL)=1873.440 | | E(DIHE)=2323.532 E(IMPR)=291.721 E(VDW )=299.576 E(ELEC)=-15443.213 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=32.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1603.295 E(kin)=6820.237 temperature=475.788 | | Etotal =-8423.532 grad(E)=34.331 E(BOND)=2135.192 E(ANGL)=1920.171 | | E(DIHE)=2320.769 E(IMPR)=292.561 E(VDW )=283.935 E(ELEC)=-15421.658 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=32.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.321 E(kin)=44.511 temperature=3.105 | | Etotal =47.157 grad(E)=0.194 E(BOND)=40.651 E(ANGL)=47.277 | | E(DIHE)=15.665 E(IMPR)=11.659 E(VDW )=23.038 E(ELEC)=35.515 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1511.103 E(kin)=6829.777 temperature=476.454 | | Etotal =-8340.881 grad(E)=34.439 E(BOND)=2147.088 E(ANGL)=1941.703 | | E(DIHE)=2311.209 E(IMPR)=305.708 E(VDW )=255.379 E(ELEC)=-15346.120 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=31.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.377 E(kin)=45.561 temperature=3.178 | | Etotal =105.854 grad(E)=0.248 E(BOND)=39.834 E(ANGL)=45.504 | | E(DIHE)=15.805 E(IMPR)=23.159 E(VDW )=36.633 E(ELEC)=83.646 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=3.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1723.204 E(kin)=6835.685 temperature=476.866 | | Etotal =-8558.889 grad(E)=34.101 E(BOND)=2092.033 E(ANGL)=1904.297 | | E(DIHE)=2296.745 E(IMPR)=308.912 E(VDW )=261.000 E(ELEC)=-15463.084 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=28.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.317 E(kin)=6821.107 temperature=475.849 | | Etotal =-8530.423 grad(E)=34.165 E(BOND)=2129.123 E(ANGL)=1893.102 | | E(DIHE)=2307.620 E(IMPR)=293.012 E(VDW )=321.211 E(ELEC)=-15518.234 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=30.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.611 E(kin)=50.244 temperature=3.505 | | Etotal =53.938 grad(E)=0.248 E(BOND)=37.502 E(ANGL)=23.719 | | E(DIHE)=10.648 E(IMPR)=11.112 E(VDW )=36.439 E(ELEC)=56.735 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1577.175 E(kin)=6826.887 temperature=476.252 | | Etotal =-8404.062 grad(E)=34.348 E(BOND)=2141.100 E(ANGL)=1925.502 | | E(DIHE)=2310.012 E(IMPR)=301.476 E(VDW )=277.323 E(ELEC)=-15403.492 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=31.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.055 E(kin)=47.351 temperature=3.303 | | Etotal =128.154 grad(E)=0.280 E(BOND)=39.979 E(ANGL)=45.748 | | E(DIHE)=14.394 E(IMPR)=20.846 E(VDW )=47.961 E(ELEC)=110.997 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=4.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1586.274 E(kin)=6790.199 temperature=473.693 | | Etotal =-8376.473 grad(E)=34.528 E(BOND)=2130.649 E(ANGL)=1901.901 | | E(DIHE)=2306.178 E(IMPR)=282.593 E(VDW )=202.444 E(ELEC)=-15241.512 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=34.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1647.601 E(kin)=6790.983 temperature=473.748 | | Etotal =-8438.584 grad(E)=34.183 E(BOND)=2129.391 E(ANGL)=1913.892 | | E(DIHE)=2300.881 E(IMPR)=292.368 E(VDW )=256.308 E(ELEC)=-15374.204 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=33.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.972 E(kin)=44.313 temperature=3.091 | | Etotal =60.984 grad(E)=0.166 E(BOND)=41.886 E(ANGL)=26.538 | | E(DIHE)=8.249 E(IMPR)=12.193 E(VDW )=30.108 E(ELEC)=75.863 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1594.781 E(kin)=6817.911 temperature=475.626 | | Etotal =-8412.692 grad(E)=34.307 E(BOND)=2138.173 E(ANGL)=1922.600 | | E(DIHE)=2307.730 E(IMPR)=299.199 E(VDW )=272.069 E(ELEC)=-15396.170 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=31.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.437 E(kin)=49.135 temperature=3.428 | | Etotal =116.064 grad(E)=0.266 E(BOND)=40.781 E(ANGL)=42.083 | | E(DIHE)=13.712 E(IMPR)=19.459 E(VDW )=45.107 E(ELEC)=104.115 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=4.193 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.00859 0.05767 -0.02139 ang. mom. [amu A/ps] : 120177.31400-251120.33082 273891.15922 kin. ener. [Kcal/mol] : 1.10820 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-1820.458 E(kin)=6430.410 temperature=448.594 | | Etotal =-8250.868 grad(E)=34.156 E(BOND)=2090.140 E(ANGL)=1954.978 | | E(DIHE)=2306.178 E(IMPR)=395.630 E(VDW )=202.444 E(ELEC)=-15241.512 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=34.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2298.416 E(kin)=6508.669 temperature=454.053 | | Etotal =-8807.085 grad(E)=33.168 E(BOND)=2037.422 E(ANGL)=1832.808 | | E(DIHE)=2272.310 E(IMPR)=348.767 E(VDW )=243.187 E(ELEC)=-15584.167 | | E(HARM)=0.000 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=29.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.071 E(kin)=6510.514 temperature=454.182 | | Etotal =-8596.585 grad(E)=33.476 E(BOND)=2083.122 E(ANGL)=1843.268 | | E(DIHE)=2288.817 E(IMPR)=348.462 E(VDW )=221.758 E(ELEC)=-15423.065 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=28.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.290 E(kin)=55.055 temperature=3.841 | | Etotal =145.898 grad(E)=0.343 E(BOND)=45.896 E(ANGL)=27.903 | | E(DIHE)=16.403 E(IMPR)=11.642 E(VDW )=44.525 E(ELEC)=138.648 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=3.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2323.960 E(kin)=6440.636 temperature=449.307 | | Etotal =-8764.597 grad(E)=33.271 E(BOND)=2052.284 E(ANGL)=1795.019 | | E(DIHE)=2302.745 E(IMPR)=289.372 E(VDW )=275.592 E(ELEC)=-15519.899 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=30.863 | | 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)=-2384.988 E(kin)=6452.888 temperature=450.162 | | Etotal =-8837.876 grad(E)=33.109 E(BOND)=2045.392 E(ANGL)=1791.745 | | E(DIHE)=2287.056 E(IMPR)=312.937 E(VDW )=257.060 E(ELEC)=-15578.635 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=34.532 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.103 E(kin)=52.800 temperature=3.683 | | Etotal =63.922 grad(E)=0.236 E(BOND)=40.826 E(ANGL)=26.169 | | E(DIHE)=12.715 E(IMPR)=23.532 E(VDW )=30.207 E(ELEC)=35.148 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2235.529 E(kin)=6481.701 temperature=452.172 | | Etotal =-8717.230 grad(E)=33.293 E(BOND)=2064.257 E(ANGL)=1817.506 | | E(DIHE)=2287.937 E(IMPR)=330.699 E(VDW )=239.409 E(ELEC)=-15500.850 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=31.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.861 E(kin)=61.153 temperature=4.266 | | Etotal =165.050 grad(E)=0.347 E(BOND)=47.355 E(ANGL)=37.354 | | E(DIHE)=14.702 E(IMPR)=25.693 E(VDW )=41.941 E(ELEC)=127.593 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=4.329 | | 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 576442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2296.567 E(kin)=6424.426 temperature=448.176 | | Etotal =-8720.993 grad(E)=33.549 E(BOND)=2107.164 E(ANGL)=1845.166 | | E(DIHE)=2271.155 E(IMPR)=297.568 E(VDW )=282.933 E(ELEC)=-15567.829 | | E(HARM)=0.000 E(CDIH)=12.855 E(NCS )=0.000 E(NOE )=29.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.221 E(kin)=6446.836 temperature=449.739 | | Etotal =-8772.057 grad(E)=33.219 E(BOND)=2052.366 E(ANGL)=1792.094 | | E(DIHE)=2296.210 E(IMPR)=294.006 E(VDW )=310.059 E(ELEC)=-15558.477 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=30.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.817 E(kin)=44.972 temperature=3.137 | | Etotal =46.286 grad(E)=0.230 E(BOND)=46.648 E(ANGL)=32.599 | | E(DIHE)=10.781 E(IMPR)=7.811 E(VDW )=40.182 E(ELEC)=43.969 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2265.427 E(kin)=6470.079 temperature=451.361 | | Etotal =-8735.506 grad(E)=33.268 E(BOND)=2060.293 E(ANGL)=1809.035 | | E(DIHE)=2290.694 E(IMPR)=318.468 E(VDW )=262.959 E(ELEC)=-15520.059 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=31.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.834 E(kin)=58.629 temperature=4.090 | | Etotal =139.797 grad(E)=0.315 E(BOND)=47.453 E(ANGL)=37.788 | | E(DIHE)=14.073 E(IMPR)=27.561 E(VDW )=53.105 E(ELEC)=110.615 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=4.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2337.417 E(kin)=6429.334 temperature=448.519 | | Etotal =-8766.752 grad(E)=33.272 E(BOND)=2040.801 E(ANGL)=1808.566 | | E(DIHE)=2282.785 E(IMPR)=289.464 E(VDW )=305.034 E(ELEC)=-15533.530 | | E(HARM)=0.000 E(CDIH)=13.194 E(NCS )=0.000 E(NOE )=26.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.294 E(kin)=6455.966 temperature=450.376 | | Etotal =-8783.260 grad(E)=33.156 E(BOND)=2055.743 E(ANGL)=1807.308 | | E(DIHE)=2274.625 E(IMPR)=305.285 E(VDW )=324.837 E(ELEC)=-15596.034 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=30.523 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.259 E(kin)=35.109 temperature=2.449 | | Etotal =33.440 grad(E)=0.164 E(BOND)=39.057 E(ANGL)=27.530 | | E(DIHE)=8.044 E(IMPR)=8.399 E(VDW )=14.555 E(ELEC)=41.406 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=7.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2280.893 E(kin)=6466.551 temperature=451.115 | | Etotal =-8747.444 grad(E)=33.240 E(BOND)=2059.156 E(ANGL)=1808.604 | | E(DIHE)=2286.677 E(IMPR)=315.173 E(VDW )=278.429 E(ELEC)=-15539.053 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=31.242 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.446 E(kin)=54.070 temperature=3.772 | | Etotal =123.953 grad(E)=0.289 E(BOND)=45.542 E(ANGL)=35.511 | | E(DIHE)=14.599 E(IMPR)=24.899 E(VDW )=53.721 E(ELEC)=103.381 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.09824 0.02910 -0.03370 ang. mom. [amu A/ps] : 233495.11579-172176.04322 -62585.86543 kin. ener. [Kcal/mol] : 3.34263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-2555.051 E(kin)=6082.605 temperature=424.330 | | Etotal =-8637.656 grad(E)=32.975 E(BOND)=2003.204 E(ANGL)=1859.473 | | E(DIHE)=2282.785 E(IMPR)=405.249 E(VDW )=305.034 E(ELEC)=-15533.530 | | E(HARM)=0.000 E(CDIH)=13.194 E(NCS )=0.000 E(NOE )=26.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2957.140 E(kin)=6079.393 temperature=424.106 | | Etotal =-9036.533 grad(E)=32.525 E(BOND)=2012.073 E(ANGL)=1738.403 | | E(DIHE)=2268.226 E(IMPR)=365.497 E(VDW )=350.199 E(ELEC)=-15804.463 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=26.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.010 E(kin)=6141.725 temperature=428.455 | | Etotal =-8929.735 grad(E)=32.900 E(BOND)=2019.500 E(ANGL)=1752.301 | | E(DIHE)=2270.766 E(IMPR)=356.783 E(VDW )=310.367 E(ELEC)=-15684.109 | | E(HARM)=0.000 E(CDIH)=14.967 E(NCS )=0.000 E(NOE )=29.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.944 E(kin)=48.747 temperature=3.401 | | Etotal =130.764 grad(E)=0.298 E(BOND)=31.937 E(ANGL)=40.180 | | E(DIHE)=11.824 E(IMPR)=16.908 E(VDW )=16.647 E(ELEC)=86.898 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2982.320 E(kin)=6106.807 temperature=426.019 | | Etotal =-9089.126 grad(E)=32.563 E(BOND)=1986.700 E(ANGL)=1694.759 | | E(DIHE)=2273.640 E(IMPR)=331.908 E(VDW )=316.912 E(ELEC)=-15738.706 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=37.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2981.572 E(kin)=6095.484 temperature=425.229 | | Etotal =-9077.056 grad(E)=32.694 E(BOND)=1992.662 E(ANGL)=1718.769 | | E(DIHE)=2280.518 E(IMPR)=333.360 E(VDW )=375.923 E(ELEC)=-15823.992 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=35.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.728 E(kin)=39.522 temperature=2.757 | | Etotal =47.690 grad(E)=0.335 E(BOND)=31.539 E(ANGL)=28.362 | | E(DIHE)=6.463 E(IMPR)=13.274 E(VDW )=32.678 E(ELEC)=52.420 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.052 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2884.791 E(kin)=6118.605 temperature=426.842 | | Etotal =-9003.396 grad(E)=32.797 E(BOND)=2006.081 E(ANGL)=1735.535 | | E(DIHE)=2275.642 E(IMPR)=345.072 E(VDW )=343.145 E(ELEC)=-15754.050 | | E(HARM)=0.000 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=32.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.898 E(kin)=50.037 temperature=3.491 | | Etotal =122.933 grad(E)=0.334 E(BOND)=34.459 E(ANGL)=38.607 | | E(DIHE)=10.703 E(IMPR)=19.188 E(VDW )=41.796 E(ELEC)=100.207 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=7.167 | | 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 576011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3053.228 E(kin)=6081.920 temperature=424.282 | | Etotal =-9135.148 grad(E)=32.560 E(BOND)=1958.658 E(ANGL)=1746.620 | | E(DIHE)=2292.879 E(IMPR)=319.112 E(VDW )=302.894 E(ELEC)=-15788.936 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=24.259 | | 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)=-3006.301 E(kin)=6101.096 temperature=425.620 | | Etotal =-9107.397 grad(E)=32.620 E(BOND)=1991.510 E(ANGL)=1718.111 | | E(DIHE)=2283.603 E(IMPR)=330.051 E(VDW )=290.231 E(ELEC)=-15766.875 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=34.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.992 E(kin)=35.784 temperature=2.496 | | Etotal =44.731 grad(E)=0.265 E(BOND)=28.356 E(ANGL)=26.857 | | E(DIHE)=8.663 E(IMPR)=8.762 E(VDW )=30.463 E(ELEC)=22.870 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2925.294 E(kin)=6112.768 temperature=426.434 | | Etotal =-9038.063 grad(E)=32.738 E(BOND)=2001.224 E(ANGL)=1729.727 | | E(DIHE)=2278.296 E(IMPR)=340.065 E(VDW )=325.507 E(ELEC)=-15758.325 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=33.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.662 E(kin)=46.520 temperature=3.245 | | Etotal =114.654 grad(E)=0.323 E(BOND)=33.269 E(ANGL)=36.077 | | E(DIHE)=10.746 E(IMPR)=17.922 E(VDW )=45.784 E(ELEC)=83.097 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3058.082 E(kin)=6009.449 temperature=419.227 | | Etotal =-9067.531 grad(E)=32.972 E(BOND)=2029.576 E(ANGL)=1704.596 | | E(DIHE)=2303.120 E(IMPR)=343.669 E(VDW )=251.446 E(ELEC)=-15757.036 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=40.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.398 E(kin)=6091.625 temperature=424.959 | | Etotal =-9141.023 grad(E)=32.604 E(BOND)=1997.564 E(ANGL)=1706.962 | | E(DIHE)=2277.625 E(IMPR)=336.453 E(VDW )=333.380 E(ELEC)=-15838.337 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.257 E(kin)=40.937 temperature=2.856 | | Etotal =47.263 grad(E)=0.196 E(BOND)=28.001 E(ANGL)=39.092 | | E(DIHE)=12.500 E(IMPR)=14.622 E(VDW )=36.522 E(ELEC)=33.558 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=5.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2956.320 E(kin)=6107.483 temperature=426.066 | | Etotal =-9063.803 grad(E)=32.704 E(BOND)=2000.309 E(ANGL)=1724.036 | | E(DIHE)=2278.128 E(IMPR)=339.162 E(VDW )=327.475 E(ELEC)=-15778.328 | | E(HARM)=0.000 E(CDIH)=12.225 E(NCS )=0.000 E(NOE )=33.190 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.628 E(kin)=46.107 temperature=3.216 | | Etotal =111.379 grad(E)=0.302 E(BOND)=32.072 E(ANGL)=38.150 | | E(DIHE)=11.214 E(IMPR)=17.228 E(VDW )=43.786 E(ELEC)=81.613 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.05057 0.00820 0.01172 ang. mom. [amu A/ps] : -59768.43998 75199.43731 -17757.15656 kin. ener. [Kcal/mol] : 0.79373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-3180.898 E(kin)=5738.411 temperature=400.319 | | Etotal =-8919.309 grad(E)=32.741 E(BOND)=1992.504 E(ANGL)=1752.422 | | E(DIHE)=2303.120 E(IMPR)=481.136 E(VDW )=251.446 E(ELEC)=-15757.036 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=40.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3718.709 E(kin)=5750.363 temperature=401.153 | | Etotal =-9469.072 grad(E)=31.210 E(BOND)=1856.180 E(ANGL)=1661.680 | | E(DIHE)=2292.228 E(IMPR)=357.440 E(VDW )=357.515 E(ELEC)=-16029.304 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=20.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3543.446 E(kin)=5799.301 temperature=404.567 | | Etotal =-9342.747 grad(E)=31.509 E(BOND)=1904.829 E(ANGL)=1664.962 | | E(DIHE)=2285.659 E(IMPR)=389.665 E(VDW )=281.430 E(ELEC)=-15909.268 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=28.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.470 E(kin)=66.329 temperature=4.627 | | Etotal =127.872 grad(E)=0.481 E(BOND)=37.923 E(ANGL)=37.426 | | E(DIHE)=6.766 E(IMPR)=30.715 E(VDW )=37.488 E(ELEC)=80.396 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=7.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3805.031 E(kin)=5771.741 temperature=402.644 | | Etotal =-9576.772 grad(E)=30.865 E(BOND)=1887.464 E(ANGL)=1531.842 | | E(DIHE)=2299.530 E(IMPR)=343.770 E(VDW )=398.564 E(ELEC)=-16087.251 | | E(HARM)=0.000 E(CDIH)=16.371 E(NCS )=0.000 E(NOE )=32.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3753.510 E(kin)=5744.311 temperature=400.730 | | Etotal =-9497.820 grad(E)=31.260 E(BOND)=1889.671 E(ANGL)=1597.734 | | E(DIHE)=2282.386 E(IMPR)=334.465 E(VDW )=392.006 E(ELEC)=-16035.958 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=31.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.007 E(kin)=50.512 temperature=3.524 | | Etotal =61.379 grad(E)=0.444 E(BOND)=32.656 E(ANGL)=41.097 | | E(DIHE)=9.768 E(IMPR)=11.560 E(VDW )=27.670 E(ELEC)=45.151 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3648.478 E(kin)=5771.806 temperature=402.648 | | Etotal =-9420.284 grad(E)=31.384 E(BOND)=1897.250 E(ANGL)=1631.348 | | E(DIHE)=2284.023 E(IMPR)=362.065 E(VDW )=336.718 E(ELEC)=-15972.613 | | E(HARM)=0.000 E(CDIH)=10.941 E(NCS )=0.000 E(NOE )=29.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.348 E(kin)=65.050 temperature=4.538 | | Etotal =126.772 grad(E)=0.479 E(BOND)=36.190 E(ANGL)=51.718 | | E(DIHE)=8.560 E(IMPR)=36.059 E(VDW )=64.360 E(ELEC)=90.904 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=6.171 | | 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 580883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3838.433 E(kin)=5792.916 temperature=404.121 | | Etotal =-9631.349 grad(E)=30.500 E(BOND)=1817.546 E(ANGL)=1593.432 | | E(DIHE)=2284.130 E(IMPR)=345.352 E(VDW )=380.624 E(ELEC)=-16097.240 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=35.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3877.957 E(kin)=5738.631 temperature=400.334 | | Etotal =-9616.588 grad(E)=31.068 E(BOND)=1864.540 E(ANGL)=1605.113 | | E(DIHE)=2294.079 E(IMPR)=349.283 E(VDW )=381.215 E(ELEC)=-16153.027 | | E(HARM)=0.000 E(CDIH)=9.509 E(NCS )=0.000 E(NOE )=32.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.137 E(kin)=54.243 temperature=3.784 | | Etotal =61.516 grad(E)=0.479 E(BOND)=31.418 E(ANGL)=34.053 | | E(DIHE)=8.358 E(IMPR)=11.377 E(VDW )=12.301 E(ELEC)=32.923 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=3.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3724.971 E(kin)=5760.748 temperature=401.877 | | Etotal =-9485.718 grad(E)=31.279 E(BOND)=1886.347 E(ANGL)=1622.603 | | E(DIHE)=2287.375 E(IMPR)=357.804 E(VDW )=351.550 E(ELEC)=-16032.751 | | E(HARM)=0.000 E(CDIH)=10.464 E(NCS )=0.000 E(NOE )=30.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.154 E(kin)=63.611 temperature=4.438 | | Etotal =143.314 grad(E)=0.502 E(BOND)=37.947 E(ANGL)=48.194 | | E(DIHE)=9.727 E(IMPR)=30.762 E(VDW )=57.026 E(ELEC)=114.471 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3914.270 E(kin)=5787.134 temperature=403.718 | | Etotal =-9701.405 grad(E)=30.796 E(BOND)=1880.282 E(ANGL)=1541.482 | | E(DIHE)=2293.860 E(IMPR)=347.213 E(VDW )=443.887 E(ELEC)=-16245.812 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=29.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3863.046 E(kin)=5743.214 temperature=400.654 | | Etotal =-9606.260 grad(E)=31.091 E(BOND)=1876.977 E(ANGL)=1604.336 | | E(DIHE)=2292.836 E(IMPR)=339.887 E(VDW )=411.760 E(ELEC)=-16176.316 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.523 E(kin)=44.152 temperature=3.080 | | Etotal =52.215 grad(E)=0.419 E(BOND)=28.521 E(ANGL)=36.277 | | E(DIHE)=6.765 E(IMPR)=14.090 E(VDW )=36.115 E(ELEC)=44.030 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3759.490 E(kin)=5756.364 temperature=401.571 | | Etotal =-9515.854 grad(E)=31.232 E(BOND)=1884.004 E(ANGL)=1618.036 | | E(DIHE)=2288.740 E(IMPR)=353.325 E(VDW )=366.603 E(ELEC)=-16068.642 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=31.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.755 E(kin)=59.831 temperature=4.174 | | Etotal =137.150 grad(E)=0.490 E(BOND)=36.053 E(ANGL)=46.190 | | E(DIHE)=9.380 E(IMPR)=28.628 E(VDW )=58.692 E(ELEC)=119.067 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=5.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.02983 0.02467 0.02330 ang. mom. [amu A/ps] : 28381.88987 35380.90739 -51128.61915 kin. ener. [Kcal/mol] : 0.58656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-4130.652 E(kin)=5420.072 temperature=378.111 | | Etotal =-9550.723 grad(E)=30.664 E(BOND)=1845.745 E(ANGL)=1587.814 | | E(DIHE)=2293.860 E(IMPR)=486.099 E(VDW )=443.887 E(ELEC)=-16245.812 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=29.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4524.523 E(kin)=5424.692 temperature=378.433 | | Etotal =-9949.215 grad(E)=29.634 E(BOND)=1784.793 E(ANGL)=1450.166 | | E(DIHE)=2288.133 E(IMPR)=323.291 E(VDW )=381.395 E(ELEC)=-16215.057 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=27.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4381.492 E(kin)=5423.136 temperature=378.325 | | Etotal =-9804.628 grad(E)=30.135 E(BOND)=1814.795 E(ANGL)=1533.169 | | E(DIHE)=2293.571 E(IMPR)=363.128 E(VDW )=405.913 E(ELEC)=-16255.375 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=28.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.784 E(kin)=34.906 temperature=2.435 | | Etotal =109.420 grad(E)=0.291 E(BOND)=33.940 E(ANGL)=45.346 | | E(DIHE)=13.769 E(IMPR)=30.391 E(VDW )=41.196 E(ELEC)=35.706 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4605.682 E(kin)=5396.221 temperature=376.447 | | Etotal =-10001.903 grad(E)=29.497 E(BOND)=1835.403 E(ANGL)=1411.071 | | E(DIHE)=2286.978 E(IMPR)=354.100 E(VDW )=488.972 E(ELEC)=-16412.145 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=28.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4579.053 E(kin)=5384.509 temperature=375.630 | | Etotal =-9963.562 grad(E)=29.879 E(BOND)=1787.919 E(ANGL)=1488.460 | | E(DIHE)=2292.963 E(IMPR)=339.253 E(VDW )=455.122 E(ELEC)=-16368.049 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=30.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.006 E(kin)=27.925 temperature=1.948 | | Etotal =35.907 grad(E)=0.274 E(BOND)=30.472 E(ANGL)=28.679 | | E(DIHE)=7.393 E(IMPR)=10.921 E(VDW )=36.694 E(ELEC)=57.728 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=5.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4480.272 E(kin)=5403.823 temperature=376.978 | | Etotal =-9884.095 grad(E)=30.007 E(BOND)=1801.357 E(ANGL)=1510.815 | | E(DIHE)=2293.267 E(IMPR)=351.190 E(VDW )=430.517 E(ELEC)=-16311.712 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=29.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.859 E(kin)=37.042 temperature=2.584 | | Etotal =113.780 grad(E)=0.310 E(BOND)=34.940 E(ANGL)=44.036 | | E(DIHE)=11.055 E(IMPR)=25.767 E(VDW )=46.121 E(ELEC)=74.010 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4736.090 E(kin)=5351.378 temperature=373.319 | | Etotal =-10087.468 grad(E)=29.665 E(BOND)=1837.114 E(ANGL)=1450.802 | | E(DIHE)=2299.490 E(IMPR)=327.799 E(VDW )=473.661 E(ELEC)=-16511.149 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=25.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4676.425 E(kin)=5391.468 temperature=376.116 | | Etotal =-10067.892 grad(E)=29.742 E(BOND)=1779.310 E(ANGL)=1480.757 | | E(DIHE)=2282.526 E(IMPR)=320.887 E(VDW )=458.805 E(ELEC)=-16433.945 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=34.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.951 E(kin)=31.129 temperature=2.172 | | Etotal =55.008 grad(E)=0.273 E(BOND)=31.255 E(ANGL)=38.489 | | E(DIHE)=8.006 E(IMPR)=11.189 E(VDW )=30.914 E(ELEC)=45.420 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=3.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4545.656 E(kin)=5399.704 temperature=376.690 | | Etotal =-9945.361 grad(E)=29.919 E(BOND)=1794.008 E(ANGL)=1500.796 | | E(DIHE)=2289.687 E(IMPR)=341.089 E(VDW )=439.947 E(ELEC)=-16352.456 | | E(HARM)=0.000 E(CDIH)=10.276 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)=146.651 E(kin)=35.661 temperature=2.488 | | Etotal =130.944 grad(E)=0.324 E(BOND)=35.320 E(ANGL)=44.579 | | E(DIHE)=11.335 E(IMPR)=26.238 E(VDW )=43.755 E(ELEC)=87.519 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4848.358 E(kin)=5419.410 temperature=378.065 | | Etotal =-10267.768 grad(E)=29.509 E(BOND)=1740.273 E(ANGL)=1456.532 | | E(DIHE)=2275.805 E(IMPR)=332.973 E(VDW )=483.825 E(ELEC)=-16587.941 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=22.497 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4787.106 E(kin)=5391.054 temperature=376.087 | | Etotal =-10178.160 grad(E)=29.603 E(BOND)=1765.944 E(ANGL)=1482.694 | | E(DIHE)=2277.313 E(IMPR)=335.411 E(VDW )=466.307 E(ELEC)=-16547.003 | | E(HARM)=0.000 E(CDIH)=8.758 E(NCS )=0.000 E(NOE )=32.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.204 E(kin)=27.542 temperature=1.921 | | Etotal =41.838 grad(E)=0.256 E(BOND)=26.812 E(ANGL)=25.379 | | E(DIHE)=12.575 E(IMPR)=7.500 E(VDW )=21.333 E(ELEC)=41.279 | | E(HARM)=0.000 E(CDIH)=2.362 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4606.019 E(kin)=5397.542 temperature=376.539 | | Etotal =-10003.561 grad(E)=29.840 E(BOND)=1786.992 E(ANGL)=1496.270 | | E(DIHE)=2286.593 E(IMPR)=339.670 E(VDW )=446.537 E(ELEC)=-16401.093 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=31.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.148 E(kin)=34.021 temperature=2.373 | | Etotal =153.163 grad(E)=0.337 E(BOND)=35.539 E(ANGL)=41.388 | | E(DIHE)=12.830 E(IMPR)=23.161 E(VDW )=40.987 E(ELEC)=115.184 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=5.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.02798 0.03743 -0.06156 ang. mom. [amu A/ps] : -79333.05248-312955.84255 -53686.23819 kin. ener. [Kcal/mol] : 1.71655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-5033.222 E(kin)=5088.382 temperature=354.972 | | Etotal =-10121.604 grad(E)=29.477 E(BOND)=1709.197 E(ANGL)=1500.584 | | E(DIHE)=2275.805 E(IMPR)=466.162 E(VDW )=483.825 E(ELEC)=-16587.941 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=22.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5424.847 E(kin)=5079.608 temperature=354.360 | | Etotal =-10504.454 grad(E)=28.676 E(BOND)=1713.144 E(ANGL)=1354.346 | | E(DIHE)=2296.853 E(IMPR)=331.761 E(VDW )=467.256 E(ELEC)=-16708.422 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5258.299 E(kin)=5064.809 temperature=353.327 | | Etotal =-10323.108 grad(E)=29.127 E(BOND)=1726.677 E(ANGL)=1420.832 | | E(DIHE)=2283.664 E(IMPR)=358.762 E(VDW )=439.738 E(ELEC)=-16594.302 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=32.130 | | 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)=120.268 E(kin)=31.115 temperature=2.171 | | Etotal =113.132 grad(E)=0.290 E(BOND)=27.235 E(ANGL)=39.755 | | E(DIHE)=9.956 E(IMPR)=29.536 E(VDW )=16.189 E(ELEC)=55.673 | | E(HARM)=0.000 E(CDIH)=2.011 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 587289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5592.610 E(kin)=5063.852 temperature=353.261 | | Etotal =-10656.462 grad(E)=28.492 E(BOND)=1699.954 E(ANGL)=1360.329 | | E(DIHE)=2291.438 E(IMPR)=318.865 E(VDW )=533.802 E(ELEC)=-16889.929 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=23.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5538.550 E(kin)=5037.281 temperature=351.407 | | Etotal =-10575.830 grad(E)=28.794 E(BOND)=1697.192 E(ANGL)=1371.623 | | E(DIHE)=2287.556 E(IMPR)=327.302 E(VDW )=492.736 E(ELEC)=-16790.556 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=31.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.824 E(kin)=33.181 temperature=2.315 | | Etotal =40.692 grad(E)=0.129 E(BOND)=22.984 E(ANGL)=24.796 | | E(DIHE)=8.823 E(IMPR)=12.060 E(VDW )=35.741 E(ELEC)=63.788 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5398.424 E(kin)=5051.045 temperature=352.367 | | Etotal =-10449.469 grad(E)=28.961 E(BOND)=1711.935 E(ANGL)=1396.227 | | E(DIHE)=2285.610 E(IMPR)=343.032 E(VDW )=466.237 E(ELEC)=-16692.429 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=31.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.686 E(kin)=34.986 temperature=2.441 | | Etotal =152.297 grad(E)=0.280 E(BOND)=29.195 E(ANGL)=41.268 | | E(DIHE)=9.606 E(IMPR)=27.502 E(VDW )=38.366 E(ELEC)=114.948 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.119 | | 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 588473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5550.689 E(kin)=5018.184 temperature=350.075 | | Etotal =-10568.874 grad(E)=28.863 E(BOND)=1721.749 E(ANGL)=1400.140 | | E(DIHE)=2280.466 E(IMPR)=300.364 E(VDW )=520.116 E(ELEC)=-16838.182 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=33.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5616.790 E(kin)=5011.199 temperature=349.588 | | Etotal =-10627.989 grad(E)=28.730 E(BOND)=1705.918 E(ANGL)=1385.219 | | E(DIHE)=2284.128 E(IMPR)=312.554 E(VDW )=522.327 E(ELEC)=-16878.775 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=29.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.211 E(kin)=29.458 temperature=2.055 | | Etotal =43.062 grad(E)=0.131 E(BOND)=31.750 E(ANGL)=18.918 | | E(DIHE)=8.964 E(IMPR)=12.138 E(VDW )=14.586 E(ELEC)=37.877 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5471.213 E(kin)=5037.763 temperature=351.441 | | Etotal =-10508.976 grad(E)=28.884 E(BOND)=1709.929 E(ANGL)=1392.558 | | E(DIHE)=2285.116 E(IMPR)=332.873 E(VDW )=484.934 E(ELEC)=-16754.545 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=31.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.313 E(kin)=38.185 temperature=2.664 | | Etotal =152.195 grad(E)=0.264 E(BOND)=30.204 E(ANGL)=35.799 | | E(DIHE)=9.422 E(IMPR)=27.564 E(VDW )=41.849 E(ELEC)=130.398 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=4.886 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5692.190 E(kin)=5005.348 temperature=349.179 | | Etotal =-10697.538 grad(E)=28.783 E(BOND)=1725.503 E(ANGL)=1403.514 | | E(DIHE)=2280.102 E(IMPR)=341.369 E(VDW )=461.965 E(ELEC)=-16955.396 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=31.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5641.012 E(kin)=5034.149 temperature=351.189 | | Etotal =-10675.160 grad(E)=28.709 E(BOND)=1702.765 E(ANGL)=1405.477 | | E(DIHE)=2276.977 E(IMPR)=324.765 E(VDW )=489.981 E(ELEC)=-16916.275 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=30.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.944 E(kin)=24.531 temperature=1.711 | | Etotal =42.229 grad(E)=0.144 E(BOND)=32.622 E(ANGL)=21.085 | | E(DIHE)=7.093 E(IMPR)=12.026 E(VDW )=15.846 E(ELEC)=35.648 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5513.662 E(kin)=5036.859 temperature=351.378 | | Etotal =-10550.522 grad(E)=28.840 E(BOND)=1708.138 E(ANGL)=1395.787 | | E(DIHE)=2283.081 E(IMPR)=330.846 E(VDW )=486.195 E(ELEC)=-16794.977 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=30.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.167 E(kin)=35.305 temperature=2.463 | | Etotal =151.646 grad(E)=0.251 E(BOND)=30.982 E(ANGL)=33.221 | | E(DIHE)=9.570 E(IMPR)=24.866 E(VDW )=37.163 E(ELEC)=134.070 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=4.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.02929 -0.04580 -0.02605 ang. mom. [amu A/ps] : 11933.85774 246653.89314 199429.80285 kin. ener. [Kcal/mol] : 1.04428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-5825.719 E(kin)=4724.457 temperature=329.584 | | Etotal =-10550.177 grad(E)=28.839 E(BOND)=1693.083 E(ANGL)=1446.747 | | E(DIHE)=2280.102 E(IMPR)=477.917 E(VDW )=461.965 E(ELEC)=-16955.396 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=31.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6357.928 E(kin)=4644.942 temperature=324.037 | | Etotal =-11002.871 grad(E)=27.976 E(BOND)=1635.494 E(ANGL)=1311.332 | | E(DIHE)=2282.712 E(IMPR)=332.260 E(VDW )=463.514 E(ELEC)=-17068.206 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=30.518 | | 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)=-6141.468 E(kin)=4722.093 temperature=329.419 | | Etotal =-10863.561 grad(E)=28.304 E(BOND)=1653.164 E(ANGL)=1372.843 | | E(DIHE)=2288.541 E(IMPR)=354.516 E(VDW )=444.276 E(ELEC)=-17016.323 | | E(HARM)=0.000 E(CDIH)=9.752 E(NCS )=0.000 E(NOE )=29.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.223 E(kin)=37.964 temperature=2.648 | | Etotal =136.544 grad(E)=0.280 E(BOND)=25.761 E(ANGL)=40.334 | | E(DIHE)=6.388 E(IMPR)=32.253 E(VDW )=21.215 E(ELEC)=78.097 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6471.578 E(kin)=4584.545 temperature=319.824 | | Etotal =-11056.122 grad(E)=28.075 E(BOND)=1670.326 E(ANGL)=1346.922 | | E(DIHE)=2291.837 E(IMPR)=304.584 E(VDW )=641.486 E(ELEC)=-17353.345 | | E(HARM)=0.000 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=32.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6408.420 E(kin)=4671.756 temperature=325.908 | | Etotal =-11080.175 grad(E)=27.947 E(BOND)=1636.488 E(ANGL)=1340.171 | | E(DIHE)=2289.385 E(IMPR)=324.830 E(VDW )=539.009 E(ELEC)=-17251.989 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=33.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.675 E(kin)=33.098 temperature=2.309 | | Etotal =54.215 grad(E)=0.158 E(BOND)=22.187 E(ANGL)=23.303 | | E(DIHE)=8.320 E(IMPR)=16.716 E(VDW )=56.346 E(ELEC)=100.605 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6274.944 E(kin)=4696.924 temperature=327.663 | | Etotal =-10971.868 grad(E)=28.125 E(BOND)=1644.826 E(ANGL)=1356.507 | | E(DIHE)=2288.963 E(IMPR)=339.673 E(VDW )=491.643 E(ELEC)=-17134.156 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=31.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.818 E(kin)=43.610 temperature=3.042 | | Etotal =150.074 grad(E)=0.289 E(BOND)=25.445 E(ANGL)=36.767 | | E(DIHE)=7.429 E(IMPR)=29.667 E(VDW )=63.687 E(ELEC)=148.307 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6522.466 E(kin)=4634.764 temperature=323.327 | | Etotal =-11157.231 grad(E)=27.667 E(BOND)=1632.507 E(ANGL)=1294.348 | | E(DIHE)=2296.377 E(IMPR)=314.039 E(VDW )=610.154 E(ELEC)=-17331.435 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=21.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6493.876 E(kin)=4665.684 temperature=325.484 | | Etotal =-11159.560 grad(E)=27.805 E(BOND)=1631.578 E(ANGL)=1306.720 | | E(DIHE)=2286.222 E(IMPR)=316.976 E(VDW )=613.702 E(ELEC)=-17351.262 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=27.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.468 E(kin)=29.732 temperature=2.074 | | Etotal =43.261 grad(E)=0.185 E(BOND)=22.233 E(ANGL)=27.139 | | E(DIHE)=6.496 E(IMPR)=12.017 E(VDW )=15.932 E(ELEC)=29.048 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6347.921 E(kin)=4686.511 temperature=326.937 | | Etotal =-11034.432 grad(E)=28.019 E(BOND)=1640.410 E(ANGL)=1339.911 | | E(DIHE)=2288.049 E(IMPR)=332.108 E(VDW )=532.329 E(ELEC)=-17206.525 | | E(HARM)=0.000 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.644 E(kin)=42.183 temperature=2.943 | | Etotal =153.190 grad(E)=0.300 E(BOND)=25.207 E(ANGL)=41.201 | | E(DIHE)=7.248 E(IMPR)=27.375 E(VDW )=78.099 E(ELEC)=159.433 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=4.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6544.805 E(kin)=4671.755 temperature=325.908 | | Etotal =-11216.560 grad(E)=27.601 E(BOND)=1633.979 E(ANGL)=1252.310 | | E(DIHE)=2305.367 E(IMPR)=310.923 E(VDW )=550.767 E(ELEC)=-17310.485 | | E(HARM)=0.000 E(CDIH)=11.082 E(NCS )=0.000 E(NOE )=29.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6476.146 E(kin)=4662.851 temperature=325.286 | | Etotal =-11138.996 grad(E)=27.815 E(BOND)=1629.992 E(ANGL)=1299.355 | | E(DIHE)=2287.007 E(IMPR)=306.141 E(VDW )=552.404 E(ELEC)=-17254.393 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=31.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.569 E(kin)=35.849 temperature=2.501 | | Etotal =55.714 grad(E)=0.163 E(BOND)=25.457 E(ANGL)=31.305 | | E(DIHE)=7.084 E(IMPR)=9.628 E(VDW )=33.326 E(ELEC)=39.102 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=3.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6379.977 E(kin)=4680.596 temperature=326.524 | | Etotal =-11060.573 grad(E)=27.968 E(BOND)=1637.806 E(ANGL)=1329.772 | | E(DIHE)=2287.789 E(IMPR)=325.616 E(VDW )=537.348 E(ELEC)=-17218.492 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=30.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.681 E(kin)=41.962 temperature=2.927 | | Etotal =142.921 grad(E)=0.286 E(BOND)=25.669 E(ANGL)=42.738 | | E(DIHE)=7.221 E(IMPR)=26.676 E(VDW )=70.198 E(ELEC)=140.983 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.00012 -0.00555 0.01423 ang. mom. [amu A/ps] : -47338.98536-151535.97833 -66087.72665 kin. ener. [Kcal/mol] : 0.06701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-6787.837 E(kin)=4294.818 temperature=299.612 | | Etotal =-11082.656 grad(E)=27.791 E(BOND)=1606.924 E(ANGL)=1292.137 | | E(DIHE)=2305.367 E(IMPR)=432.057 E(VDW )=550.767 E(ELEC)=-17310.485 | | E(HARM)=0.000 E(CDIH)=11.082 E(NCS )=0.000 E(NOE )=29.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7146.531 E(kin)=4321.712 temperature=301.488 | | Etotal =-11468.243 grad(E)=27.231 E(BOND)=1567.304 E(ANGL)=1276.933 | | E(DIHE)=2303.295 E(IMPR)=291.826 E(VDW )=593.463 E(ELEC)=-17528.622 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=21.868 | | 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)=-7009.369 E(kin)=4345.178 temperature=303.125 | | Etotal =-11354.547 grad(E)=27.296 E(BOND)=1579.564 E(ANGL)=1265.265 | | E(DIHE)=2297.965 E(IMPR)=308.285 E(VDW )=542.354 E(ELEC)=-17388.986 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=32.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.615 E(kin)=34.680 temperature=2.419 | | Etotal =103.762 grad(E)=0.236 E(BOND)=30.756 E(ANGL)=22.293 | | E(DIHE)=6.298 E(IMPR)=34.852 E(VDW )=24.404 E(ELEC)=71.411 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=4.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7313.066 E(kin)=4306.556 temperature=300.431 | | Etotal =-11619.623 grad(E)=26.694 E(BOND)=1573.429 E(ANGL)=1225.955 | | E(DIHE)=2293.293 E(IMPR)=285.588 E(VDW )=584.425 E(ELEC)=-17627.535 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=32.675 | | 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)=-7248.524 E(kin)=4319.970 temperature=301.367 | | Etotal =-11568.494 grad(E)=26.904 E(BOND)=1557.299 E(ANGL)=1238.465 | | E(DIHE)=2298.007 E(IMPR)=298.803 E(VDW )=615.575 E(ELEC)=-17612.058 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=27.053 | | 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)=41.365 E(kin)=28.543 temperature=1.991 | | Etotal =41.688 grad(E)=0.228 E(BOND)=22.076 E(ANGL)=18.351 | | E(DIHE)=5.326 E(IMPR)=12.893 E(VDW )=22.441 E(ELEC)=44.299 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7128.947 E(kin)=4332.574 temperature=302.246 | | Etotal =-11461.521 grad(E)=27.100 E(BOND)=1568.432 E(ANGL)=1251.865 | | E(DIHE)=2297.986 E(IMPR)=303.544 E(VDW )=578.965 E(ELEC)=-17500.522 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=29.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.563 E(kin)=34.169 temperature=2.384 | | Etotal =133.024 grad(E)=0.304 E(BOND)=28.993 E(ANGL)=24.422 | | E(DIHE)=5.832 E(IMPR)=26.700 E(VDW )=43.473 E(ELEC)=126.378 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=4.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7358.784 E(kin)=4334.466 temperature=302.378 | | Etotal =-11693.251 grad(E)=26.319 E(BOND)=1552.963 E(ANGL)=1198.853 | | E(DIHE)=2279.910 E(IMPR)=287.735 E(VDW )=686.958 E(ELEC)=-17744.640 | | E(HARM)=0.000 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=34.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7346.207 E(kin)=4306.010 temperature=300.393 | | Etotal =-11652.217 grad(E)=26.745 E(BOND)=1556.046 E(ANGL)=1228.984 | | E(DIHE)=2292.699 E(IMPR)=290.905 E(VDW )=643.727 E(ELEC)=-17703.710 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=30.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.333 E(kin)=24.716 temperature=1.724 | | Etotal =29.093 grad(E)=0.281 E(BOND)=31.392 E(ANGL)=21.069 | | E(DIHE)=7.081 E(IMPR)=9.635 E(VDW )=38.972 E(ELEC)=46.375 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=4.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7201.367 E(kin)=4323.719 temperature=301.628 | | Etotal =-11525.086 grad(E)=26.982 E(BOND)=1564.303 E(ANGL)=1244.238 | | E(DIHE)=2296.224 E(IMPR)=299.331 E(VDW )=600.552 E(ELEC)=-17568.251 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=30.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.108 E(kin)=33.746 temperature=2.354 | | Etotal =141.987 grad(E)=0.340 E(BOND)=30.380 E(ANGL)=25.728 | | E(DIHE)=6.753 E(IMPR)=23.275 E(VDW )=51.945 E(ELEC)=143.314 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7428.345 E(kin)=4337.287 temperature=302.575 | | Etotal =-11765.632 grad(E)=26.599 E(BOND)=1539.507 E(ANGL)=1169.014 | | E(DIHE)=2281.709 E(IMPR)=297.425 E(VDW )=719.938 E(ELEC)=-17807.113 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=27.912 | | 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)=-7398.881 E(kin)=4310.153 temperature=300.682 | | Etotal =-11709.035 grad(E)=26.673 E(BOND)=1556.147 E(ANGL)=1219.224 | | E(DIHE)=2283.947 E(IMPR)=292.366 E(VDW )=725.229 E(ELEC)=-17825.005 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=29.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.012 E(kin)=26.656 temperature=1.860 | | Etotal =29.966 grad(E)=0.203 E(BOND)=30.256 E(ANGL)=21.853 | | E(DIHE)=4.969 E(IMPR)=9.293 E(VDW )=10.595 E(ELEC)=32.488 | | E(HARM)=0.000 E(CDIH)=1.908 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7250.746 E(kin)=4320.328 temperature=301.392 | | Etotal =-11571.073 grad(E)=26.905 E(BOND)=1562.264 E(ANGL)=1237.984 | | E(DIHE)=2293.155 E(IMPR)=297.590 E(VDW )=631.721 E(ELEC)=-17632.440 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=29.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.426 E(kin)=32.653 temperature=2.278 | | Etotal =147.272 grad(E)=0.339 E(BOND)=30.554 E(ANGL)=27.077 | | E(DIHE)=8.284 E(IMPR)=20.904 E(VDW )=70.472 E(ELEC)=167.417 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.01474 0.03584 0.06463 ang. mom. [amu A/ps] : 283777.65038 50451.72087 65781.50269 kin. ener. [Kcal/mol] : 1.63165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-7759.024 E(kin)=3900.561 temperature=272.108 | | Etotal =-11659.585 grad(E)=26.918 E(BOND)=1514.231 E(ANGL)=1207.128 | | E(DIHE)=2281.709 E(IMPR)=390.636 E(VDW )=719.938 E(ELEC)=-17807.113 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=27.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8085.803 E(kin)=3978.465 temperature=277.543 | | Etotal =-12064.267 grad(E)=25.540 E(BOND)=1469.032 E(ANGL)=1126.670 | | E(DIHE)=2285.196 E(IMPR)=281.206 E(VDW )=661.265 E(ELEC)=-17926.052 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=32.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7958.536 E(kin)=3982.272 temperature=277.808 | | Etotal =-11940.808 grad(E)=26.228 E(BOND)=1504.130 E(ANGL)=1165.183 | | E(DIHE)=2292.287 E(IMPR)=283.695 E(VDW )=668.504 E(ELEC)=-17894.774 | | E(HARM)=0.000 E(CDIH)=8.862 E(NCS )=0.000 E(NOE )=31.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.922 E(kin)=39.439 temperature=2.751 | | Etotal =112.181 grad(E)=0.326 E(BOND)=36.437 E(ANGL)=22.792 | | E(DIHE)=4.525 E(IMPR)=22.493 E(VDW )=30.162 E(ELEC)=46.922 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8120.880 E(kin)=3976.686 temperature=277.419 | | Etotal =-12097.566 grad(E)=25.645 E(BOND)=1477.774 E(ANGL)=1133.976 | | E(DIHE)=2294.479 E(IMPR)=277.034 E(VDW )=784.543 E(ELEC)=-18103.882 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=32.446 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8117.557 E(kin)=3946.821 temperature=275.335 | | Etotal =-12064.378 grad(E)=25.921 E(BOND)=1478.591 E(ANGL)=1129.354 | | E(DIHE)=2300.244 E(IMPR)=277.817 E(VDW )=726.830 E(ELEC)=-18014.057 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=30.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.555 E(kin)=23.121 temperature=1.613 | | Etotal =24.621 grad(E)=0.184 E(BOND)=32.342 E(ANGL)=13.801 | | E(DIHE)=6.421 E(IMPR)=9.849 E(VDW )=27.803 E(ELEC)=38.315 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=2.070 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8038.047 E(kin)=3964.546 temperature=276.572 | | Etotal =-12002.593 grad(E)=26.074 E(BOND)=1491.361 E(ANGL)=1147.268 | | E(DIHE)=2296.266 E(IMPR)=280.756 E(VDW )=697.667 E(ELEC)=-17954.416 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=30.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.862 E(kin)=36.867 temperature=2.572 | | Etotal =102.043 grad(E)=0.306 E(BOND)=36.741 E(ANGL)=25.998 | | E(DIHE)=6.832 E(IMPR)=17.610 E(VDW )=41.132 E(ELEC)=73.430 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8252.022 E(kin)=3980.429 temperature=277.680 | | Etotal =-12232.452 grad(E)=25.457 E(BOND)=1505.739 E(ANGL)=1065.892 | | E(DIHE)=2298.683 E(IMPR)=249.430 E(VDW )=754.080 E(ELEC)=-18147.089 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=31.593 | | 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)=-8223.323 E(kin)=3958.255 temperature=276.133 | | Etotal =-12181.578 grad(E)=25.773 E(BOND)=1472.131 E(ANGL)=1106.983 | | E(DIHE)=2299.666 E(IMPR)=272.802 E(VDW )=755.180 E(ELEC)=-18124.415 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=28.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.124 E(kin)=27.854 temperature=1.943 | | Etotal =43.416 grad(E)=0.213 E(BOND)=28.980 E(ANGL)=21.294 | | E(DIHE)=4.638 E(IMPR)=11.365 E(VDW )=17.650 E(ELEC)=30.061 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8099.805 E(kin)=3962.449 temperature=276.425 | | Etotal =-12062.255 grad(E)=25.974 E(BOND)=1484.951 E(ANGL)=1133.840 | | E(DIHE)=2297.399 E(IMPR)=278.105 E(VDW )=716.838 E(ELEC)=-18011.082 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=30.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.017 E(kin)=34.257 temperature=2.390 | | Etotal =121.199 grad(E)=0.313 E(BOND)=35.525 E(ANGL)=31.022 | | E(DIHE)=6.392 E(IMPR)=16.244 E(VDW )=44.349 E(ELEC)=101.578 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8280.423 E(kin)=3936.848 temperature=274.639 | | Etotal =-12217.270 grad(E)=25.747 E(BOND)=1507.633 E(ANGL)=1104.008 | | E(DIHE)=2270.271 E(IMPR)=284.232 E(VDW )=764.765 E(ELEC)=-18192.146 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=31.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8271.242 E(kin)=3945.268 temperature=275.227 | | Etotal =-12216.509 grad(E)=25.670 E(BOND)=1468.255 E(ANGL)=1119.134 | | E(DIHE)=2280.964 E(IMPR)=271.010 E(VDW )=761.237 E(ELEC)=-18158.061 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=31.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.999 E(kin)=23.228 temperature=1.620 | | Etotal =24.392 grad(E)=0.193 E(BOND)=29.863 E(ANGL)=23.584 | | E(DIHE)=8.484 E(IMPR)=8.168 E(VDW )=18.229 E(ELEC)=31.525 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8142.664 E(kin)=3958.154 temperature=276.126 | | Etotal =-12100.818 grad(E)=25.898 E(BOND)=1480.777 E(ANGL)=1130.163 | | E(DIHE)=2293.290 E(IMPR)=276.331 E(VDW )=727.938 E(ELEC)=-18047.827 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=30.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.175 E(kin)=32.717 temperature=2.282 | | Etotal =125.008 grad(E)=0.316 E(BOND)=34.954 E(ANGL)=30.023 | | E(DIHE)=9.964 E(IMPR)=14.967 E(VDW )=43.907 E(ELEC)=109.716 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.00559 -0.01249 -0.00036 ang. mom. [amu A/ps] : 198442.03140 41524.40249 -14669.37531 kin. ener. [Kcal/mol] : 0.05385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-8524.991 E(kin)=3593.628 temperature=250.696 | | Etotal =-12118.619 grad(E)=26.224 E(BOND)=1483.963 E(ANGL)=1141.207 | | E(DIHE)=2270.271 E(IMPR)=369.354 E(VDW )=764.765 E(ELEC)=-18192.146 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=31.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9014.778 E(kin)=3606.468 temperature=251.592 | | Etotal =-12621.246 grad(E)=24.941 E(BOND)=1423.788 E(ANGL)=1032.667 | | E(DIHE)=2285.559 E(IMPR)=266.642 E(VDW )=775.651 E(ELEC)=-18445.179 | | E(HARM)=0.000 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=30.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8798.614 E(kin)=3643.846 temperature=254.199 | | Etotal =-12442.460 grad(E)=25.459 E(BOND)=1431.402 E(ANGL)=1067.766 | | E(DIHE)=2281.483 E(IMPR)=279.036 E(VDW )=725.283 E(ELEC)=-18266.013 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=28.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.934 E(kin)=30.168 temperature=2.105 | | Etotal =142.170 grad(E)=0.363 E(BOND)=36.203 E(ANGL)=31.573 | | E(DIHE)=5.639 E(IMPR)=17.593 E(VDW )=28.711 E(ELEC)=86.165 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=4.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9142.473 E(kin)=3646.830 temperature=254.407 | | Etotal =-12789.303 grad(E)=24.427 E(BOND)=1430.545 E(ANGL)=1001.821 | | E(DIHE)=2282.717 E(IMPR)=267.408 E(VDW )=814.331 E(ELEC)=-18620.981 | | E(HARM)=0.000 E(CDIH)=6.380 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)=-9088.487 E(kin)=3599.862 temperature=251.131 | | Etotal =-12688.350 grad(E)=24.888 E(BOND)=1400.928 E(ANGL)=1021.199 | | E(DIHE)=2282.781 E(IMPR)=268.263 E(VDW )=773.248 E(ELEC)=-18469.620 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=28.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.451 E(kin)=26.698 temperature=1.863 | | Etotal =40.654 grad(E)=0.203 E(BOND)=29.808 E(ANGL)=20.624 | | E(DIHE)=6.618 E(IMPR)=8.245 E(VDW )=44.495 E(ELEC)=68.355 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=4.020 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8943.551 E(kin)=3621.854 temperature=252.665 | | Etotal =-12565.405 grad(E)=25.173 E(BOND)=1416.165 E(ANGL)=1044.482 | | E(DIHE)=2282.132 E(IMPR)=273.649 E(VDW )=749.266 E(ELEC)=-18367.817 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=28.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.468 E(kin)=35.987 temperature=2.511 | | Etotal =161.394 grad(E)=0.410 E(BOND)=36.493 E(ANGL)=35.401 | | E(DIHE)=6.182 E(IMPR)=14.756 E(VDW )=44.466 E(ELEC)=128.111 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=4.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9132.801 E(kin)=3564.925 temperature=248.694 | | Etotal =-12697.726 grad(E)=24.851 E(BOND)=1436.098 E(ANGL)=1027.977 | | E(DIHE)=2290.270 E(IMPR)=254.537 E(VDW )=777.464 E(ELEC)=-18534.341 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=40.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9135.262 E(kin)=3580.814 temperature=249.802 | | Etotal =-12716.077 grad(E)=24.782 E(BOND)=1401.905 E(ANGL)=1010.204 | | E(DIHE)=2287.530 E(IMPR)=260.128 E(VDW )=815.708 E(ELEC)=-18526.336 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=28.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.934 E(kin)=31.014 temperature=2.164 | | Etotal =44.475 grad(E)=0.166 E(BOND)=32.034 E(ANGL)=22.040 | | E(DIHE)=5.137 E(IMPR)=9.038 E(VDW )=23.060 E(ELEC)=34.600 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9007.455 E(kin)=3608.174 temperature=251.711 | | Etotal =-12615.629 grad(E)=25.043 E(BOND)=1411.412 E(ANGL)=1033.056 | | E(DIHE)=2283.932 E(IMPR)=269.142 E(VDW )=771.413 E(ELEC)=-18420.656 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=28.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.483 E(kin)=39.475 temperature=2.754 | | Etotal =151.887 grad(E)=0.394 E(BOND)=35.709 E(ANGL)=35.475 | | E(DIHE)=6.384 E(IMPR)=14.595 E(VDW )=49.764 E(ELEC)=130.095 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9180.183 E(kin)=3572.468 temperature=249.220 | | Etotal =-12752.652 grad(E)=24.924 E(BOND)=1399.275 E(ANGL)=996.881 | | E(DIHE)=2267.469 E(IMPR)=271.098 E(VDW )=830.877 E(ELEC)=-18548.002 | | E(HARM)=0.000 E(CDIH)=6.099 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)=-9173.231 E(kin)=3589.805 temperature=250.429 | | Etotal =-12763.036 grad(E)=24.766 E(BOND)=1396.253 E(ANGL)=1015.616 | | E(DIHE)=2279.955 E(IMPR)=260.389 E(VDW )=798.580 E(ELEC)=-18549.578 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=27.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.797 E(kin)=22.436 temperature=1.565 | | Etotal =32.427 grad(E)=0.155 E(BOND)=24.953 E(ANGL)=18.180 | | E(DIHE)=9.944 E(IMPR)=8.824 E(VDW )=19.603 E(ELEC)=35.856 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=5.346 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9048.899 E(kin)=3603.582 temperature=251.390 | | Etotal =-12652.481 grad(E)=24.974 E(BOND)=1407.622 E(ANGL)=1028.696 | | E(DIHE)=2282.938 E(IMPR)=266.954 E(VDW )=778.205 E(ELEC)=-18452.887 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=28.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.732 E(kin)=36.849 temperature=2.571 | | Etotal =147.103 grad(E)=0.370 E(BOND)=33.986 E(ANGL)=32.917 | | E(DIHE)=7.632 E(IMPR)=13.914 E(VDW )=45.736 E(ELEC)=127.009 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.00916 0.00941 -0.01921 ang. mom. [amu A/ps] : 227677.82484 226647.95201 63296.11345 kin. ener. [Kcal/mol] : 0.15555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-9389.206 E(kin)=3268.013 temperature=227.981 | | Etotal =-12657.218 grad(E)=25.711 E(BOND)=1376.596 E(ANGL)=1032.166 | | E(DIHE)=2267.469 E(IMPR)=353.925 E(VDW )=830.877 E(ELEC)=-18548.002 | | E(HARM)=0.000 E(CDIH)=6.099 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 | ------------------------------------------------------------------------------- NBONDS: found 613875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9834.392 E(kin)=3270.441 temperature=228.150 | | Etotal =-13104.833 grad(E)=24.601 E(BOND)=1347.238 E(ANGL)=943.966 | | E(DIHE)=2276.854 E(IMPR)=270.431 E(VDW )=769.909 E(ELEC)=-18752.046 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=28.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9667.754 E(kin)=3279.590 temperature=228.788 | | Etotal =-12947.343 grad(E)=24.907 E(BOND)=1330.538 E(ANGL)=982.150 | | E(DIHE)=2274.126 E(IMPR)=268.823 E(VDW )=780.185 E(ELEC)=-18621.854 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=29.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.617 E(kin)=31.719 temperature=2.213 | | Etotal =121.043 grad(E)=0.312 E(BOND)=27.007 E(ANGL)=26.519 | | E(DIHE)=5.143 E(IMPR)=19.223 E(VDW )=24.036 E(ELEC)=74.442 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=4.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9943.551 E(kin)=3199.903 temperature=223.229 | | Etotal =-13143.454 grad(E)=24.590 E(BOND)=1347.909 E(ANGL)=973.809 | | E(DIHE)=2277.263 E(IMPR)=256.167 E(VDW )=860.794 E(ELEC)=-18894.246 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=30.209 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9894.764 E(kin)=3237.156 temperature=225.828 | | Etotal =-13131.920 grad(E)=24.428 E(BOND)=1317.049 E(ANGL)=954.602 | | E(DIHE)=2277.046 E(IMPR)=256.027 E(VDW )=835.039 E(ELEC)=-18803.708 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=26.060 | | 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)=31.513 E(kin)=24.418 temperature=1.703 | | Etotal =37.605 grad(E)=0.248 E(BOND)=25.202 E(ANGL)=24.926 | | E(DIHE)=3.644 E(IMPR)=10.066 E(VDW )=20.491 E(ELEC)=38.410 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9781.259 E(kin)=3258.373 temperature=227.308 | | Etotal =-13039.632 grad(E)=24.668 E(BOND)=1323.794 E(ANGL)=968.376 | | E(DIHE)=2275.586 E(IMPR)=262.425 E(VDW )=807.612 E(ELEC)=-18712.781 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=27.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.534 E(kin)=35.374 temperature=2.468 | | Etotal =128.647 grad(E)=0.370 E(BOND)=26.977 E(ANGL)=29.189 | | E(DIHE)=4.690 E(IMPR)=16.624 E(VDW )=35.370 E(ELEC)=108.518 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9993.884 E(kin)=3265.658 temperature=227.816 | | Etotal =-13259.542 grad(E)=24.067 E(BOND)=1319.068 E(ANGL)=948.150 | | E(DIHE)=2261.910 E(IMPR)=266.573 E(VDW )=904.934 E(ELEC)=-19001.661 | | E(HARM)=0.000 E(CDIH)=6.705 E(NCS )=0.000 E(NOE )=34.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9968.857 E(kin)=3232.735 temperature=225.520 | | Etotal =-13201.591 grad(E)=24.290 E(BOND)=1309.495 E(ANGL)=952.887 | | E(DIHE)=2276.143 E(IMPR)=251.791 E(VDW )=868.650 E(ELEC)=-18898.502 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=32.268 | | 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)=18.633 E(kin)=17.593 temperature=1.227 | | Etotal =25.320 grad(E)=0.198 E(BOND)=28.108 E(ANGL)=18.358 | | E(DIHE)=5.041 E(IMPR)=12.257 E(VDW )=32.201 E(ELEC)=53.040 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9843.791 E(kin)=3249.827 temperature=226.712 | | Etotal =-13093.618 grad(E)=24.542 E(BOND)=1319.027 E(ANGL)=963.213 | | E(DIHE)=2275.772 E(IMPR)=258.881 E(VDW )=827.958 E(ELEC)=-18774.688 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=29.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.126 E(kin)=32.916 temperature=2.296 | | Etotal =130.676 grad(E)=0.369 E(BOND)=28.177 E(ANGL)=27.086 | | E(DIHE)=4.817 E(IMPR)=16.107 E(VDW )=44.806 E(ELEC)=128.271 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10000.968 E(kin)=3220.416 temperature=224.660 | | Etotal =-13221.384 grad(E)=24.238 E(BOND)=1335.852 E(ANGL)=917.351 | | E(DIHE)=2260.513 E(IMPR)=274.670 E(VDW )=1009.023 E(ELEC)=-19054.793 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=28.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10008.313 E(kin)=3225.385 temperature=225.007 | | Etotal =-13233.698 grad(E)=24.206 E(BOND)=1311.298 E(ANGL)=933.849 | | E(DIHE)=2269.261 E(IMPR)=257.637 E(VDW )=916.766 E(ELEC)=-18957.078 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=27.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.245 E(kin)=17.565 temperature=1.225 | | Etotal =17.862 grad(E)=0.131 E(BOND)=25.646 E(ANGL)=15.592 | | E(DIHE)=4.781 E(IMPR)=10.941 E(VDW )=51.853 E(ELEC)=54.518 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9884.922 E(kin)=3243.716 temperature=226.286 | | Etotal =-13128.638 grad(E)=24.458 E(BOND)=1317.095 E(ANGL)=955.872 | | E(DIHE)=2274.144 E(IMPR)=258.570 E(VDW )=850.160 E(ELEC)=-18820.285 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=28.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.591 E(kin)=31.650 temperature=2.208 | | Etotal =128.709 grad(E)=0.357 E(BOND)=27.769 E(ANGL)=27.797 | | E(DIHE)=5.574 E(IMPR)=14.993 E(VDW )=60.470 E(ELEC)=138.999 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.03296 0.01403 -0.00147 ang. mom. [amu A/ps] :-159641.75179 -17365.81214 15799.43751 kin. ener. [Kcal/mol] : 0.36943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-10348.493 E(kin)=2845.593 temperature=198.512 | | Etotal =-13194.085 grad(E)=24.401 E(BOND)=1315.211 E(ANGL)=947.453 | | E(DIHE)=2260.513 E(IMPR)=292.508 E(VDW )=1009.023 E(ELEC)=-19054.793 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=28.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10749.412 E(kin)=2882.335 temperature=201.075 | | Etotal =-13631.747 grad(E)=22.615 E(BOND)=1247.575 E(ANGL)=862.258 | | E(DIHE)=2259.194 E(IMPR)=241.384 E(VDW )=899.238 E(ELEC)=-19189.262 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=36.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10585.272 E(kin)=2915.626 temperature=203.398 | | Etotal =-13500.898 grad(E)=23.188 E(BOND)=1241.884 E(ANGL)=887.687 | | E(DIHE)=2264.276 E(IMPR)=242.749 E(VDW )=912.262 E(ELEC)=-19088.672 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=30.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.938 E(kin)=29.021 temperature=2.025 | | Etotal =107.858 grad(E)=0.338 E(BOND)=26.566 E(ANGL)=21.634 | | E(DIHE)=6.259 E(IMPR)=10.408 E(VDW )=37.663 E(ELEC)=51.676 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10793.963 E(kin)=2856.658 temperature=199.284 | | Etotal =-13650.621 grad(E)=22.752 E(BOND)=1265.196 E(ANGL)=838.830 | | E(DIHE)=2266.698 E(IMPR)=250.768 E(VDW )=947.553 E(ELEC)=-19260.914 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=35.101 | | 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)=-10774.965 E(kin)=2871.338 temperature=200.308 | | Etotal =-13646.303 grad(E)=22.835 E(BOND)=1232.163 E(ANGL)=863.228 | | E(DIHE)=2269.848 E(IMPR)=234.199 E(VDW )=928.743 E(ELEC)=-19212.920 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=32.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.675 E(kin)=27.563 temperature=1.923 | | Etotal =31.084 grad(E)=0.240 E(BOND)=28.793 E(ANGL)=17.393 | | E(DIHE)=4.010 E(IMPR)=10.459 E(VDW )=20.822 E(ELEC)=47.248 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10680.118 E(kin)=2893.482 temperature=201.853 | | Etotal =-13573.600 grad(E)=23.012 E(BOND)=1237.024 E(ANGL)=875.457 | | E(DIHE)=2267.062 E(IMPR)=238.474 E(VDW )=920.502 E(ELEC)=-19150.796 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=31.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.859 E(kin)=35.935 temperature=2.507 | | Etotal =107.635 grad(E)=0.342 E(BOND)=28.125 E(ANGL)=23.127 | | E(DIHE)=5.949 E(IMPR)=11.276 E(VDW )=31.527 E(ELEC)=79.440 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10848.686 E(kin)=2871.595 temperature=200.326 | | Etotal =-13720.281 grad(E)=22.657 E(BOND)=1211.203 E(ANGL)=851.516 | | E(DIHE)=2274.473 E(IMPR)=224.947 E(VDW )=876.349 E(ELEC)=-19194.387 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=28.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10835.837 E(kin)=2874.499 temperature=200.529 | | Etotal =-13710.336 grad(E)=22.762 E(BOND)=1219.376 E(ANGL)=860.439 | | E(DIHE)=2267.021 E(IMPR)=228.238 E(VDW )=917.542 E(ELEC)=-19234.526 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=25.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.839 E(kin)=27.183 temperature=1.896 | | Etotal =26.382 grad(E)=0.200 E(BOND)=32.846 E(ANGL)=21.519 | | E(DIHE)=3.705 E(IMPR)=11.006 E(VDW )=30.538 E(ELEC)=35.496 | | E(HARM)=0.000 E(CDIH)=1.086 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 150 steps ----------------------------- | E(kin)+E(total)=-10732.025 E(kin)=2887.154 temperature=201.412 | | Etotal =-13619.179 grad(E)=22.928 E(BOND)=1231.141 E(ANGL)=870.451 | | E(DIHE)=2267.048 E(IMPR)=235.062 E(VDW )=919.515 E(ELEC)=-19178.706 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=29.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.800 E(kin)=34.457 temperature=2.404 | | Etotal =110.047 grad(E)=0.325 E(BOND)=30.922 E(ANGL)=23.686 | | E(DIHE)=5.308 E(IMPR)=12.183 E(VDW )=31.232 E(ELEC)=78.646 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=4.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10882.949 E(kin)=2844.843 temperature=198.460 | | Etotal =-13727.792 grad(E)=22.840 E(BOND)=1200.986 E(ANGL)=853.150 | | E(DIHE)=2271.376 E(IMPR)=229.213 E(VDW )=938.349 E(ELEC)=-19255.011 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=22.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10861.642 E(kin)=2870.669 temperature=200.261 | | Etotal =-13732.311 grad(E)=22.723 E(BOND)=1217.785 E(ANGL)=854.068 | | E(DIHE)=2275.897 E(IMPR)=228.534 E(VDW )=912.451 E(ELEC)=-19255.856 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=26.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.296 E(kin)=20.628 temperature=1.439 | | Etotal =30.232 grad(E)=0.128 E(BOND)=28.382 E(ANGL)=12.644 | | E(DIHE)=6.722 E(IMPR)=6.868 E(VDW )=17.451 E(ELEC)=38.758 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10764.429 E(kin)=2883.033 temperature=201.124 | | Etotal =-13647.462 grad(E)=22.877 E(BOND)=1227.802 E(ANGL)=866.355 | | E(DIHE)=2269.260 E(IMPR)=233.430 E(VDW )=917.749 E(ELEC)=-19197.993 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=28.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.458 E(kin)=32.369 temperature=2.258 | | Etotal =108.218 grad(E)=0.302 E(BOND)=30.854 E(ANGL)=22.607 | | E(DIHE)=6.863 E(IMPR)=11.450 E(VDW )=28.584 E(ELEC)=78.297 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.02947 0.00968 -0.00747 ang. mom. [amu A/ps] :-107818.23601 21622.68109 104671.31247 kin. ener. [Kcal/mol] : 0.29255 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-11274.650 E(kin)=2433.394 temperature=169.757 | | Etotal =-13708.043 grad(E)=22.901 E(BOND)=1181.651 E(ANGL)=883.448 | | E(DIHE)=2271.376 E(IMPR)=237.998 E(VDW )=938.349 E(ELEC)=-19255.011 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=22.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11595.700 E(kin)=2509.282 temperature=175.051 | | Etotal =-14104.982 grad(E)=21.666 E(BOND)=1161.576 E(ANGL)=819.367 | | E(DIHE)=2278.792 E(IMPR)=206.526 E(VDW )=1035.033 E(ELEC)=-19633.384 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=21.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11434.386 E(kin)=2549.014 temperature=177.822 | | Etotal =-13983.400 grad(E)=21.818 E(BOND)=1173.570 E(ANGL)=806.511 | | E(DIHE)=2278.863 E(IMPR)=224.602 E(VDW )=961.069 E(ELEC)=-19461.047 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=26.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.201 E(kin)=22.398 temperature=1.563 | | Etotal =110.063 grad(E)=0.345 E(BOND)=19.546 E(ANGL)=26.580 | | E(DIHE)=5.950 E(IMPR)=10.870 E(VDW )=37.119 E(ELEC)=116.371 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11691.398 E(kin)=2533.497 temperature=176.740 | | Etotal =-14224.894 grad(E)=20.928 E(BOND)=1168.651 E(ANGL)=753.111 | | E(DIHE)=2290.595 E(IMPR)=210.948 E(VDW )=956.556 E(ELEC)=-19640.360 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=29.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11635.767 E(kin)=2520.080 temperature=175.804 | | Etotal =-14155.847 grad(E)=21.385 E(BOND)=1152.924 E(ANGL)=775.686 | | E(DIHE)=2281.789 E(IMPR)=213.775 E(VDW )=997.179 E(ELEC)=-19608.167 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=25.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.025 E(kin)=25.864 temperature=1.804 | | Etotal =39.431 grad(E)=0.318 E(BOND)=15.944 E(ANGL)=19.671 | | E(DIHE)=5.009 E(IMPR)=6.940 E(VDW )=23.705 E(ELEC)=27.913 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11535.076 E(kin)=2534.547 temperature=176.813 | | Etotal =-14069.623 grad(E)=21.602 E(BOND)=1163.247 E(ANGL)=791.099 | | E(DIHE)=2280.326 E(IMPR)=219.188 E(VDW )=979.124 E(ELEC)=-19534.607 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=25.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.748 E(kin)=28.189 temperature=1.966 | | Etotal =119.452 grad(E)=0.396 E(BOND)=20.608 E(ANGL)=28.005 | | E(DIHE)=5.691 E(IMPR)=10.605 E(VDW )=35.998 E(ELEC)=112.124 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11677.947 E(kin)=2509.223 temperature=175.047 | | Etotal =-14187.170 grad(E)=21.186 E(BOND)=1150.216 E(ANGL)=784.449 | | E(DIHE)=2270.392 E(IMPR)=220.385 E(VDW )=1070.314 E(ELEC)=-19719.394 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=29.832 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11692.748 E(kin)=2506.350 temperature=174.846 | | Etotal =-14199.099 grad(E)=21.274 E(BOND)=1152.752 E(ANGL)=773.942 | | E(DIHE)=2273.849 E(IMPR)=214.763 E(VDW )=1044.306 E(ELEC)=-19688.578 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.004 E(kin)=19.108 temperature=1.333 | | Etotal =21.732 grad(E)=0.265 E(BOND)=18.864 E(ANGL)=19.936 | | E(DIHE)=5.963 E(IMPR)=5.621 E(VDW )=37.973 E(ELEC)=39.053 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=1.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11587.634 E(kin)=2525.148 temperature=176.158 | | Etotal =-14112.782 grad(E)=21.492 E(BOND)=1159.749 E(ANGL)=785.380 | | E(DIHE)=2278.167 E(IMPR)=217.713 E(VDW )=1000.852 E(ELEC)=-19585.931 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=25.417 | | 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)=128.827 E(kin)=28.777 temperature=2.008 | | Etotal =115.738 grad(E)=0.389 E(BOND)=20.645 E(ANGL)=26.847 | | E(DIHE)=6.540 E(IMPR)=9.480 E(VDW )=47.840 E(ELEC)=118.986 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=4.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11738.979 E(kin)=2512.294 temperature=175.261 | | Etotal =-14251.273 grad(E)=21.269 E(BOND)=1121.289 E(ANGL)=767.900 | | E(DIHE)=2267.865 E(IMPR)=213.093 E(VDW )=1104.038 E(ELEC)=-19759.146 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=28.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11715.527 E(kin)=2516.831 temperature=175.577 | | Etotal =-14232.358 grad(E)=21.217 E(BOND)=1147.178 E(ANGL)=775.095 | | E(DIHE)=2267.970 E(IMPR)=216.195 E(VDW )=1050.376 E(ELEC)=-19722.892 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=26.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.664 E(kin)=16.901 temperature=1.179 | | Etotal =24.744 grad(E)=0.251 E(BOND)=22.495 E(ANGL)=17.071 | | E(DIHE)=4.393 E(IMPR)=5.376 E(VDW )=18.704 E(ELEC)=28.129 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=2.707 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11619.607 E(kin)=2523.069 temperature=176.012 | | Etotal =-14142.676 grad(E)=21.424 E(BOND)=1156.606 E(ANGL)=782.808 | | E(DIHE)=2275.618 E(IMPR)=217.334 E(VDW )=1013.233 E(ELEC)=-19620.171 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=25.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.026 E(kin)=26.561 temperature=1.853 | | Etotal =113.492 grad(E)=0.379 E(BOND)=21.813 E(ANGL)=25.165 | | E(DIHE)=7.510 E(IMPR)=8.663 E(VDW )=47.580 E(ELEC)=119.722 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=3.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.00356 0.00222 0.02181 ang. mom. [amu A/ps] : -21383.26770-146863.62722 37755.11596 kin. ener. [Kcal/mol] : 0.14172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-12089.839 E(kin)=2135.135 temperature=148.950 | | Etotal =-14224.975 grad(E)=21.413 E(BOND)=1112.024 E(ANGL)=796.867 | | E(DIHE)=2267.865 E(IMPR)=219.689 E(VDW )=1104.038 E(ELEC)=-19759.146 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=28.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12430.274 E(kin)=2196.510 temperature=153.231 | | Etotal =-14626.785 grad(E)=19.747 E(BOND)=1033.441 E(ANGL)=673.360 | | E(DIHE)=2267.076 E(IMPR)=190.749 E(VDW )=1093.338 E(ELEC)=-19917.879 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=28.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12313.245 E(kin)=2192.409 temperature=152.945 | | Etotal =-14505.654 grad(E)=20.150 E(BOND)=1080.434 E(ANGL)=709.009 | | E(DIHE)=2262.502 E(IMPR)=200.077 E(VDW )=1076.479 E(ELEC)=-19867.177 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=25.558 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.309 E(kin)=33.506 temperature=2.337 | | Etotal =84.575 grad(E)=0.380 E(BOND)=23.131 E(ANGL)=24.439 | | E(DIHE)=3.502 E(IMPR)=9.220 E(VDW )=13.882 E(ELEC)=48.100 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12526.338 E(kin)=2137.377 temperature=149.106 | | Etotal =-14663.715 grad(E)=19.752 E(BOND)=1053.067 E(ANGL)=668.416 | | E(DIHE)=2283.805 E(IMPR)=203.723 E(VDW )=1047.072 E(ELEC)=-19951.437 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=25.311 | | 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)=-12489.265 E(kin)=2160.737 temperature=150.736 | | Etotal =-14650.002 grad(E)=19.733 E(BOND)=1057.623 E(ANGL)=688.487 | | E(DIHE)=2270.246 E(IMPR)=190.234 E(VDW )=1059.467 E(ELEC)=-19947.021 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=26.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.323 E(kin)=18.941 temperature=1.321 | | Etotal =30.487 grad(E)=0.216 E(BOND)=18.727 E(ANGL)=16.112 | | E(DIHE)=7.086 E(IMPR)=9.328 E(VDW )=24.571 E(ELEC)=16.507 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=2.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12401.255 E(kin)=2176.573 temperature=151.840 | | Etotal =-14577.828 grad(E)=19.941 E(BOND)=1069.029 E(ANGL)=698.748 | | E(DIHE)=2266.374 E(IMPR)=195.156 E(VDW )=1067.973 E(ELEC)=-19907.099 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=25.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.117 E(kin)=31.488 temperature=2.197 | | Etotal =96.179 grad(E)=0.373 E(BOND)=23.936 E(ANGL)=23.102 | | E(DIHE)=6.799 E(IMPR)=10.499 E(VDW )=21.693 E(ELEC)=53.729 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=2.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12553.204 E(kin)=2140.987 temperature=149.358 | | Etotal =-14694.192 grad(E)=19.531 E(BOND)=1053.145 E(ANGL)=709.193 | | E(DIHE)=2279.754 E(IMPR)=187.722 E(VDW )=1111.528 E(ELEC)=-20061.672 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=22.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12531.505 E(kin)=2153.323 temperature=150.219 | | Etotal =-14684.829 grad(E)=19.664 E(BOND)=1060.590 E(ANGL)=681.178 | | E(DIHE)=2279.933 E(IMPR)=189.812 E(VDW )=1102.211 E(ELEC)=-20030.104 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=25.768 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.607 E(kin)=12.736 temperature=0.888 | | Etotal =18.052 grad(E)=0.124 E(BOND)=15.373 E(ANGL)=12.937 | | E(DIHE)=2.758 E(IMPR)=6.784 E(VDW )=28.079 E(ELEC)=40.847 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12444.672 E(kin)=2168.823 temperature=151.300 | | Etotal =-14613.495 grad(E)=19.849 E(BOND)=1066.216 E(ANGL)=692.891 | | E(DIHE)=2270.894 E(IMPR)=193.374 E(VDW )=1079.386 E(ELEC)=-19948.101 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=25.906 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.189 E(kin)=28.899 temperature=2.016 | | Etotal =93.914 grad(E)=0.339 E(BOND)=21.830 E(ANGL)=21.914 | | E(DIHE)=8.615 E(IMPR)=9.756 E(VDW )=28.931 E(ELEC)=76.439 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=2.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12563.581 E(kin)=2144.998 temperature=149.638 | | Etotal =-14708.579 grad(E)=19.848 E(BOND)=1038.772 E(ANGL)=683.553 | | E(DIHE)=2272.422 E(IMPR)=200.855 E(VDW )=1113.040 E(ELEC)=-20051.229 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=28.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12550.192 E(kin)=2152.287 temperature=150.146 | | Etotal =-14702.479 grad(E)=19.615 E(BOND)=1058.603 E(ANGL)=678.489 | | E(DIHE)=2276.611 E(IMPR)=193.904 E(VDW )=1116.323 E(ELEC)=-20054.277 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=23.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.238 E(kin)=13.078 temperature=0.912 | | Etotal =15.629 grad(E)=0.128 E(BOND)=16.878 E(ANGL)=13.922 | | E(DIHE)=5.275 E(IMPR)=5.461 E(VDW )=14.584 E(ELEC)=20.882 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=4.118 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12471.052 E(kin)=2164.689 temperature=151.011 | | Etotal =-14635.741 grad(E)=19.790 E(BOND)=1064.312 E(ANGL)=689.291 | | E(DIHE)=2272.323 E(IMPR)=193.507 E(VDW )=1088.620 E(ELEC)=-19974.645 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.229 E(kin)=26.840 temperature=1.872 | | Etotal =90.336 grad(E)=0.317 E(BOND)=20.964 E(ANGL)=21.154 | | E(DIHE)=8.291 E(IMPR)=8.882 E(VDW )=30.607 E(ELEC)=81.271 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : 0.00730 -0.00207 0.01333 ang. mom. [amu A/ps] : 50810.27015 77745.78018 -49986.90414 kin. ener. [Kcal/mol] : 0.06758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-12883.858 E(kin)=1795.338 temperature=125.245 | | Etotal =-14679.196 grad(E)=20.024 E(BOND)=1038.772 E(ANGL)=708.329 | | E(DIHE)=2272.422 E(IMPR)=205.462 E(VDW )=1113.040 E(ELEC)=-20051.229 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=28.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13265.305 E(kin)=1800.120 temperature=125.579 | | Etotal =-15065.426 grad(E)=18.358 E(BOND)=995.063 E(ANGL)=627.125 | | E(DIHE)=2269.718 E(IMPR)=168.132 E(VDW )=1155.376 E(ELEC)=-20310.148 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=26.404 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13128.215 E(kin)=1838.154 temperature=128.232 | | Etotal =-14966.369 grad(E)=18.544 E(BOND)=1008.774 E(ANGL)=633.023 | | E(DIHE)=2272.658 E(IMPR)=178.679 E(VDW )=1114.107 E(ELEC)=-20202.582 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=24.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.077 E(kin)=29.122 temperature=2.032 | | Etotal =101.697 grad(E)=0.397 E(BOND)=27.151 E(ANGL)=20.291 | | E(DIHE)=3.541 E(IMPR)=7.418 E(VDW )=16.647 E(ELEC)=76.152 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13349.838 E(kin)=1790.142 temperature=124.883 | | Etotal =-15139.980 grad(E)=17.766 E(BOND)=988.715 E(ANGL)=572.974 | | E(DIHE)=2271.733 E(IMPR)=169.899 E(VDW )=1186.015 E(ELEC)=-20355.685 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=22.887 | | 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)=-13322.195 E(kin)=1801.041 temperature=125.643 | | Etotal =-15123.236 grad(E)=18.087 E(BOND)=982.293 E(ANGL)=599.587 | | E(DIHE)=2269.402 E(IMPR)=171.121 E(VDW )=1185.497 E(ELEC)=-20360.253 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=24.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.032 E(kin)=17.792 temperature=1.241 | | Etotal =28.132 grad(E)=0.255 E(BOND)=22.878 E(ANGL)=16.846 | | E(DIHE)=2.256 E(IMPR)=4.539 E(VDW )=13.996 E(ELEC)=22.200 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13225.205 E(kin)=1819.597 temperature=126.937 | | Etotal =-15044.803 grad(E)=18.316 E(BOND)=995.533 E(ANGL)=616.305 | | E(DIHE)=2271.030 E(IMPR)=174.900 E(VDW )=1149.802 E(ELEC)=-20281.418 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=24.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.881 E(kin)=30.441 temperature=2.124 | | Etotal =108.253 grad(E)=0.404 E(BOND)=28.383 E(ANGL)=25.045 | | E(DIHE)=3.386 E(IMPR)=7.218 E(VDW )=38.867 E(ELEC)=96.752 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13336.545 E(kin)=1792.741 temperature=125.064 | | Etotal =-15129.286 grad(E)=18.210 E(BOND)=979.198 E(ANGL)=583.025 | | E(DIHE)=2272.080 E(IMPR)=168.573 E(VDW )=1151.073 E(ELEC)=-20315.584 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=26.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13337.068 E(kin)=1790.934 temperature=124.938 | | Etotal =-15128.002 grad(E)=18.054 E(BOND)=981.631 E(ANGL)=592.373 | | E(DIHE)=2265.751 E(IMPR)=169.564 E(VDW )=1186.842 E(ELEC)=-20353.897 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=25.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.858 E(kin)=13.748 temperature=0.959 | | Etotal =14.395 grad(E)=0.188 E(BOND)=19.032 E(ANGL)=15.466 | | E(DIHE)=3.670 E(IMPR)=5.967 E(VDW )=25.198 E(ELEC)=35.964 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=1.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13262.493 E(kin)=1810.043 temperature=126.271 | | Etotal =-15072.536 grad(E)=18.228 E(BOND)=990.899 E(ANGL)=608.327 | | E(DIHE)=2269.270 E(IMPR)=173.122 E(VDW )=1162.149 E(ELEC)=-20305.577 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=24.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.232 E(kin)=29.383 temperature=2.050 | | Etotal =97.056 grad(E)=0.368 E(BOND)=26.472 E(ANGL)=25.004 | | E(DIHE)=4.281 E(IMPR)=7.275 E(VDW )=39.033 E(ELEC)=88.539 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13322.366 E(kin)=1785.890 temperature=124.586 | | Etotal =-15108.257 grad(E)=18.409 E(BOND)=1003.975 E(ANGL)=588.683 | | E(DIHE)=2267.171 E(IMPR)=184.309 E(VDW )=1162.069 E(ELEC)=-20345.138 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=26.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13340.664 E(kin)=1790.384 temperature=124.899 | | Etotal =-15131.048 grad(E)=18.056 E(BOND)=981.351 E(ANGL)=600.813 | | E(DIHE)=2265.379 E(IMPR)=173.817 E(VDW )=1170.838 E(ELEC)=-20353.023 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=24.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.066 E(kin)=12.976 temperature=0.905 | | Etotal =17.553 grad(E)=0.198 E(BOND)=21.370 E(ANGL)=12.585 | | E(DIHE)=3.703 E(IMPR)=5.753 E(VDW )=14.737 E(ELEC)=28.698 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=2.394 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13282.036 E(kin)=1805.128 temperature=125.928 | | Etotal =-15087.164 grad(E)=18.185 E(BOND)=988.512 E(ANGL)=606.449 | | E(DIHE)=2268.297 E(IMPR)=173.295 E(VDW )=1164.321 E(ELEC)=-20317.439 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=24.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.805 E(kin)=27.606 temperature=1.926 | | Etotal =88.226 grad(E)=0.342 E(BOND)=25.629 E(ANGL)=22.783 | | E(DIHE)=4.474 E(IMPR)=6.933 E(VDW )=34.802 E(ELEC)=80.668 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.00217 -0.01404 0.00017 ang. mom. [amu A/ps] : -57484.28551 10405.63940 7553.86234 kin. ener. [Kcal/mol] : 0.05804 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-13648.981 E(kin)=1438.739 temperature=100.368 | | Etotal =-15087.719 grad(E)=18.535 E(BOND)=1003.975 E(ANGL)=609.220 | | E(DIHE)=2267.171 E(IMPR)=184.309 E(VDW )=1162.069 E(ELEC)=-20345.138 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=26.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14065.827 E(kin)=1439.245 temperature=100.404 | | Etotal =-15505.071 grad(E)=16.698 E(BOND)=910.807 E(ANGL)=532.886 | | E(DIHE)=2266.304 E(IMPR)=162.882 E(VDW )=1213.757 E(ELEC)=-20618.539 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=21.857 | | 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)=-13906.191 E(kin)=1483.945 temperature=103.522 | | Etotal =-15390.136 grad(E)=16.923 E(BOND)=917.064 E(ANGL)=546.695 | | E(DIHE)=2268.207 E(IMPR)=162.672 E(VDW )=1200.915 E(ELEC)=-20513.665 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=22.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.670 E(kin)=27.303 temperature=1.905 | | Etotal =114.576 grad(E)=0.437 E(BOND)=22.916 E(ANGL)=23.652 | | E(DIHE)=2.758 E(IMPR)=5.236 E(VDW )=12.308 E(ELEC)=87.862 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14135.408 E(kin)=1419.996 temperature=99.061 | | Etotal =-15555.404 grad(E)=16.405 E(BOND)=930.422 E(ANGL)=512.993 | | E(DIHE)=2270.513 E(IMPR)=163.311 E(VDW )=1248.037 E(ELEC)=-20705.935 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=20.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14108.022 E(kin)=1441.243 temperature=100.543 | | Etotal =-15549.265 grad(E)=16.372 E(BOND)=900.333 E(ANGL)=518.129 | | E(DIHE)=2268.755 E(IMPR)=154.458 E(VDW )=1239.181 E(ELEC)=-20658.431 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=23.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.448 E(kin)=10.938 temperature=0.763 | | Etotal =20.506 grad(E)=0.200 E(BOND)=19.438 E(ANGL)=13.933 | | E(DIHE)=2.411 E(IMPR)=6.561 E(VDW )=17.359 E(ELEC)=36.932 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14007.106 E(kin)=1462.594 temperature=102.032 | | Etotal =-15469.700 grad(E)=16.648 E(BOND)=908.698 E(ANGL)=532.412 | | E(DIHE)=2268.481 E(IMPR)=158.565 E(VDW )=1220.048 E(ELEC)=-20586.048 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=23.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.541 E(kin)=29.806 temperature=2.079 | | Etotal =114.475 grad(E)=0.438 E(BOND)=22.836 E(ANGL)=24.099 | | E(DIHE)=2.605 E(IMPR)=7.218 E(VDW )=24.341 E(ELEC)=98.900 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=1.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14158.705 E(kin)=1441.352 temperature=100.551 | | Etotal =-15600.057 grad(E)=16.139 E(BOND)=911.401 E(ANGL)=505.630 | | E(DIHE)=2264.188 E(IMPR)=156.883 E(VDW )=1251.625 E(ELEC)=-20716.792 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=23.756 | | 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)=-14144.862 E(kin)=1436.747 temperature=100.229 | | Etotal =-15581.609 grad(E)=16.254 E(BOND)=892.423 E(ANGL)=508.345 | | E(DIHE)=2265.336 E(IMPR)=156.289 E(VDW )=1236.337 E(ELEC)=-20666.778 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=21.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.629 E(kin)=10.199 temperature=0.711 | | Etotal =11.836 grad(E)=0.111 E(BOND)=16.900 E(ANGL)=9.158 | | E(DIHE)=3.352 E(IMPR)=5.126 E(VDW )=6.431 E(ELEC)=21.232 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=1.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14053.025 E(kin)=1453.978 temperature=101.431 | | Etotal =-15507.003 grad(E)=16.516 E(BOND)=903.273 E(ANGL)=524.390 | | E(DIHE)=2267.433 E(IMPR)=157.807 E(VDW )=1225.477 E(ELEC)=-20612.958 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=22.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.489 E(kin)=27.846 temperature=1.943 | | Etotal =107.546 grad(E)=0.408 E(BOND)=22.399 E(ANGL)=23.321 | | E(DIHE)=3.235 E(IMPR)=6.681 E(VDW )=21.627 E(ELEC)=90.108 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14147.384 E(kin)=1436.920 temperature=100.241 | | Etotal =-15584.304 grad(E)=16.170 E(BOND)=904.245 E(ANGL)=510.797 | | E(DIHE)=2270.945 E(IMPR)=160.462 E(VDW )=1167.121 E(ELEC)=-20625.482 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=22.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14157.077 E(kin)=1431.868 temperature=99.889 | | Etotal =-15588.945 grad(E)=16.220 E(BOND)=897.286 E(ANGL)=513.702 | | E(DIHE)=2265.982 E(IMPR)=156.807 E(VDW )=1209.910 E(ELEC)=-20660.211 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=24.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.912 E(kin)=6.848 temperature=0.478 | | Etotal =9.373 grad(E)=0.115 E(BOND)=22.394 E(ANGL)=8.364 | | E(DIHE)=2.698 E(IMPR)=6.349 E(VDW )=26.770 E(ELEC)=35.769 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=1.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14079.038 E(kin)=1448.451 temperature=101.046 | | Etotal =-15527.489 grad(E)=16.442 E(BOND)=901.776 E(ANGL)=521.718 | | E(DIHE)=2267.070 E(IMPR)=157.557 E(VDW )=1221.585 E(ELEC)=-20624.771 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=23.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.693 E(kin)=26.171 temperature=1.826 | | Etotal =99.777 grad(E)=0.380 E(BOND)=22.547 E(ANGL)=21.138 | | E(DIHE)=3.173 E(IMPR)=6.614 E(VDW )=23.987 E(ELEC)=82.632 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=1.890 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.01035 -0.00752 -0.00127 ang. mom. [amu A/ps] : 22611.62784 -30686.12146 -66033.82126 kin. ener. [Kcal/mol] : 0.04747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-14524.033 E(kin)=1060.271 temperature=73.966 | | Etotal =-15584.304 grad(E)=16.170 E(BOND)=904.245 E(ANGL)=510.797 | | E(DIHE)=2270.945 E(IMPR)=160.462 E(VDW )=1167.121 E(ELEC)=-20625.482 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=22.752 | | 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 639426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14867.029 E(kin)=1100.141 temperature=76.747 | | Etotal =-15967.170 grad(E)=14.028 E(BOND)=823.867 E(ANGL)=430.362 | | E(DIHE)=2266.571 E(IMPR)=134.289 E(VDW )=1204.403 E(ELEC)=-20851.571 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=20.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14736.200 E(kin)=1117.208 temperature=77.938 | | Etotal =-15853.408 grad(E)=14.535 E(BOND)=821.990 E(ANGL)=452.178 | | E(DIHE)=2268.038 E(IMPR)=140.872 E(VDW )=1150.911 E(ELEC)=-20712.500 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=21.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.038 E(kin)=24.280 temperature=1.694 | | Etotal =89.240 grad(E)=0.447 E(BOND)=25.751 E(ANGL)=15.810 | | E(DIHE)=2.121 E(IMPR)=7.621 E(VDW )=21.660 E(ELEC)=70.343 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14921.187 E(kin)=1078.057 temperature=75.207 | | Etotal =-15999.244 grad(E)=13.862 E(BOND)=843.978 E(ANGL)=408.156 | | E(DIHE)=2270.978 E(IMPR)=140.327 E(VDW )=1304.527 E(ELEC)=-20993.424 | | E(HARM)=0.000 E(CDIH)=5.008 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14904.424 E(kin)=1081.076 temperature=75.417 | | Etotal =-15985.501 grad(E)=14.028 E(BOND)=805.157 E(ANGL)=428.488 | | E(DIHE)=2266.751 E(IMPR)=132.777 E(VDW )=1264.755 E(ELEC)=-20907.066 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=19.647 | | 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)=14.180 E(kin)=12.712 temperature=0.887 | | Etotal =15.488 grad(E)=0.208 E(BOND)=21.502 E(ANGL)=10.185 | | E(DIHE)=3.885 E(IMPR)=2.978 E(VDW )=21.373 E(ELEC)=34.875 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=1.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14820.312 E(kin)=1099.142 temperature=76.678 | | Etotal =-15919.454 grad(E)=14.281 E(BOND)=813.574 E(ANGL)=440.333 | | E(DIHE)=2267.394 E(IMPR)=136.825 E(VDW )=1207.833 E(ELEC)=-20809.783 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=20.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.658 E(kin)=26.494 temperature=1.848 | | Etotal =92.000 grad(E)=0.431 E(BOND)=25.170 E(ANGL)=17.809 | | E(DIHE)=3.196 E(IMPR)=7.061 E(VDW )=60.853 E(ELEC)=112.009 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=1.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14922.695 E(kin)=1096.231 temperature=76.474 | | Etotal =-16018.926 grad(E)=13.975 E(BOND)=831.429 E(ANGL)=425.532 | | E(DIHE)=2258.400 E(IMPR)=139.228 E(VDW )=1329.652 E(ELEC)=-21029.132 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=21.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14930.561 E(kin)=1075.989 temperature=75.062 | | Etotal =-16006.549 grad(E)=13.965 E(BOND)=805.995 E(ANGL)=432.146 | | E(DIHE)=2264.301 E(IMPR)=136.482 E(VDW )=1316.147 E(ELEC)=-20987.067 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=21.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.983 E(kin)=11.193 temperature=0.781 | | Etotal =11.744 grad(E)=0.116 E(BOND)=19.075 E(ANGL)=9.412 | | E(DIHE)=2.773 E(IMPR)=4.363 E(VDW )=3.928 E(ELEC)=20.674 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=1.328 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14857.061 E(kin)=1091.424 temperature=76.139 | | Etotal =-15948.486 grad(E)=14.176 E(BOND)=811.048 E(ANGL)=437.604 | | E(DIHE)=2266.363 E(IMPR)=136.710 E(VDW )=1243.937 E(ELEC)=-20868.878 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=20.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.729 E(kin)=25.077 temperature=1.749 | | Etotal =85.874 grad(E)=0.388 E(BOND)=23.589 E(ANGL)=15.996 | | E(DIHE)=3.391 E(IMPR)=6.294 E(VDW )=71.281 E(ELEC)=124.463 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14918.453 E(kin)=1062.864 temperature=74.147 | | Etotal =-15981.318 grad(E)=14.185 E(BOND)=837.134 E(ANGL)=448.570 | | E(DIHE)=2253.145 E(IMPR)=138.108 E(VDW )=1263.200 E(ELEC)=-20944.474 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14940.941 E(kin)=1073.862 temperature=74.914 | | Etotal =-16014.803 grad(E)=13.939 E(BOND)=804.437 E(ANGL)=435.254 | | E(DIHE)=2259.327 E(IMPR)=135.131 E(VDW )=1312.308 E(ELEC)=-20985.271 | | E(HARM)=0.000 E(CDIH)=3.979 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 50 steps ----------------------- | E(kin)+E(total)=12.637 E(kin)=12.493 temperature=0.872 | | Etotal =18.252 grad(E)=0.166 E(BOND)=17.825 E(ANGL)=7.297 | | E(DIHE)=2.662 E(IMPR)=3.213 E(VDW )=21.150 E(ELEC)=40.516 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=1.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14878.031 E(kin)=1087.034 temperature=75.833 | | Etotal =-15965.065 grad(E)=14.117 E(BOND)=809.395 E(ANGL)=437.017 | | E(DIHE)=2264.604 E(IMPR)=136.315 E(VDW )=1261.030 E(ELEC)=-20897.976 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=20.728 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.707 E(kin)=23.843 temperature=1.663 | | Etotal =80.241 grad(E)=0.361 E(BOND)=22.471 E(ANGL)=14.361 | | E(DIHE)=4.436 E(IMPR)=5.723 E(VDW )=69.275 E(ELEC)=120.701 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.00422 0.00424 0.00397 ang. mom. [amu A/ps] : 36249.67798 64964.00505 20455.01713 kin. ener. [Kcal/mol] : 0.01481 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-15265.161 E(kin)=716.156 temperature=49.960 | | Etotal =-15981.318 grad(E)=14.185 E(BOND)=837.134 E(ANGL)=448.570 | | E(DIHE)=2253.145 E(IMPR)=138.108 E(VDW )=1263.200 E(ELEC)=-20944.474 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15660.748 E(kin)=731.442 temperature=51.026 | | Etotal =-16392.190 grad(E)=11.529 E(BOND)=735.542 E(ANGL)=349.545 | | E(DIHE)=2256.259 E(IMPR)=118.956 E(VDW )=1319.890 E(ELEC)=-21194.204 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=18.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15520.215 E(kin)=764.807 temperature=53.354 | | Etotal =-16285.022 grad(E)=12.032 E(BOND)=735.078 E(ANGL)=379.129 | | E(DIHE)=2254.293 E(IMPR)=120.592 E(VDW )=1273.216 E(ELEC)=-21070.044 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=19.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.927 E(kin)=28.614 temperature=1.996 | | Etotal =99.244 grad(E)=0.554 E(BOND)=23.682 E(ANGL)=19.358 | | E(DIHE)=3.093 E(IMPR)=5.756 E(VDW )=31.602 E(ELEC)=92.835 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=1.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15713.827 E(kin)=720.287 temperature=50.248 | | Etotal =-16434.114 grad(E)=11.269 E(BOND)=745.197 E(ANGL)=331.728 | | E(DIHE)=2264.611 E(IMPR)=114.600 E(VDW )=1334.215 E(ELEC)=-21246.848 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=19.550 | | 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)=-15691.063 E(kin)=722.853 temperature=50.427 | | Etotal =-16413.915 grad(E)=11.398 E(BOND)=719.836 E(ANGL)=351.504 | | E(DIHE)=2260.693 E(IMPR)=113.457 E(VDW )=1334.647 E(ELEC)=-21217.090 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=20.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.504 E(kin)=8.758 temperature=0.611 | | Etotal =16.812 grad(E)=0.204 E(BOND)=19.922 E(ANGL)=7.948 | | E(DIHE)=3.263 E(IMPR)=2.927 E(VDW )=5.438 E(ELEC)=23.736 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15605.639 E(kin)=743.830 temperature=51.891 | | Etotal =-16349.469 grad(E)=11.715 E(BOND)=727.457 E(ANGL)=365.316 | | E(DIHE)=2257.493 E(IMPR)=117.025 E(VDW )=1303.931 E(ELEC)=-21143.567 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=19.721 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.863 E(kin)=29.796 temperature=2.079 | | Etotal =96.018 grad(E)=0.524 E(BOND)=23.172 E(ANGL)=20.242 | | E(DIHE)=4.511 E(IMPR)=5.794 E(VDW )=38.178 E(ELEC)=99.982 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=1.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15722.372 E(kin)=723.222 temperature=50.453 | | Etotal =-16445.594 grad(E)=11.027 E(BOND)=734.351 E(ANGL)=353.582 | | E(DIHE)=2256.564 E(IMPR)=105.905 E(VDW )=1293.411 E(ELEC)=-21210.252 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=16.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15716.247 E(kin)=717.740 temperature=50.070 | | Etotal =-16433.987 grad(E)=11.294 E(BOND)=716.420 E(ANGL)=348.525 | | E(DIHE)=2261.007 E(IMPR)=112.087 E(VDW )=1307.544 E(ELEC)=-21202.890 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=19.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.523 E(kin)=7.361 temperature=0.513 | | Etotal =7.876 grad(E)=0.176 E(BOND)=17.865 E(ANGL)=6.054 | | E(DIHE)=3.403 E(IMPR)=3.006 E(VDW )=7.509 E(ELEC)=18.269 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=1.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15642.508 E(kin)=735.133 temperature=51.284 | | Etotal =-16377.641 grad(E)=11.575 E(BOND)=723.778 E(ANGL)=359.719 | | E(DIHE)=2258.664 E(IMPR)=115.379 E(VDW )=1305.136 E(ELEC)=-21163.341 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=19.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.344 E(kin)=27.590 temperature=1.925 | | Etotal =88.059 grad(E)=0.482 E(BOND)=22.168 E(ANGL)=18.655 | | E(DIHE)=4.491 E(IMPR)=5.551 E(VDW )=31.518 E(ELEC)=86.935 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=1.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15695.104 E(kin)=706.243 temperature=49.268 | | Etotal =-16401.347 grad(E)=11.654 E(BOND)=744.258 E(ANGL)=371.800 | | E(DIHE)=2263.852 E(IMPR)=113.146 E(VDW )=1264.503 E(ELEC)=-21183.008 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=20.853 | | 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)=-15708.425 E(kin)=713.354 temperature=49.764 | | Etotal =-16421.779 grad(E)=11.338 E(BOND)=715.978 E(ANGL)=352.293 | | E(DIHE)=2260.658 E(IMPR)=112.036 E(VDW )=1270.959 E(ELEC)=-21155.780 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=18.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.216 E(kin)=5.570 temperature=0.389 | | Etotal =8.197 grad(E)=0.135 E(BOND)=17.360 E(ANGL)=7.050 | | E(DIHE)=3.824 E(IMPR)=3.706 E(VDW )=7.871 E(ELEC)=19.492 | | E(HARM)=0.000 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=1.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15658.987 E(kin)=729.688 temperature=50.904 | | Etotal =-16388.676 grad(E)=11.515 E(BOND)=721.828 E(ANGL)=357.863 | | E(DIHE)=2259.163 E(IMPR)=114.543 E(VDW )=1296.591 E(ELEC)=-21161.451 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=19.523 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.441 E(kin)=25.838 temperature=1.802 | | Etotal =78.726 grad(E)=0.435 E(BOND)=21.338 E(ANGL)=16.846 | | E(DIHE)=4.419 E(IMPR)=5.352 E(VDW )=31.298 E(ELEC)=75.986 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=1.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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 4809 SELRPN: 849 atoms have been selected out of 4809 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 4809 SELRPN: 849 atoms have been selected out of 4809 SELRPN: 849 atoms have been selected out of 4809 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 SELRPN: 4809 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 SELRPN: 5 atoms have been selected out of 4809 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 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 SELRPN: 7 atoms have been selected out of 4809 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 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 SELRPN: 6 atoms have been selected out of 4809 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 95 atoms have been selected out of 4809 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 SELRPN: 102 atoms have been selected out of 4809 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4809 atoms have been selected out of 4809 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= 14427 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 velocity [A/ps] : -0.00348 -0.00129 -0.01304 ang. mom. [amu A/ps] : 6563.08464 35696.61057 17902.50116 kin. ener. [Kcal/mol] : 0.05277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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)=-16045.589 E(kin)=355.758 temperature=24.818 | | Etotal =-16401.347 grad(E)=11.654 E(BOND)=744.258 E(ANGL)=371.800 | | E(DIHE)=2263.852 E(IMPR)=113.146 E(VDW )=1264.503 E(ELEC)=-21183.008 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=20.853 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16436.337 E(kin)=374.306 temperature=26.112 | | Etotal =-16810.643 grad(E)=7.954 E(BOND)=650.343 E(ANGL)=281.745 | | E(DIHE)=2252.748 E(IMPR)=90.213 E(VDW )=1319.746 E(ELEC)=-21424.549 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=15.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16295.691 E(kin)=405.935 temperature=28.319 | | Etotal =-16701.626 grad(E)=8.749 E(BOND)=644.001 E(ANGL)=294.768 | | E(DIHE)=2257.476 E(IMPR)=98.213 E(VDW )=1260.381 E(ELEC)=-21277.222 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=17.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.811 E(kin)=27.302 temperature=1.905 | | Etotal =96.877 grad(E)=0.732 E(BOND)=21.753 E(ANGL)=18.180 | | E(DIHE)=4.046 E(IMPR)=3.777 E(VDW )=28.090 E(ELEC)=87.362 | | E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=1.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16488.395 E(kin)=359.702 temperature=25.093 | | Etotal =-16848.097 grad(E)=7.691 E(BOND)=649.775 E(ANGL)=262.942 | | E(DIHE)=2255.345 E(IMPR)=92.732 E(VDW )=1383.530 E(ELEC)=-21513.738 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=18.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16468.500 E(kin)=364.367 temperature=25.419 | | Etotal =-16832.867 grad(E)=7.870 E(BOND)=630.013 E(ANGL)=273.731 | | E(DIHE)=2254.665 E(IMPR)=90.155 E(VDW )=1362.502 E(ELEC)=-21464.535 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=17.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.965 E(kin)=7.648 temperature=0.534 | | Etotal =13.834 grad(E)=0.291 E(BOND)=17.423 E(ANGL)=6.746 | | E(DIHE)=1.111 E(IMPR)=2.231 E(VDW )=18.250 E(ELEC)=32.823 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=0.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16382.096 E(kin)=385.151 temperature=26.869 | | Etotal =-16767.246 grad(E)=8.310 E(BOND)=637.007 E(ANGL)=284.250 | | E(DIHE)=2256.070 E(IMPR)=94.184 E(VDW )=1311.441 E(ELEC)=-21370.879 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=17.744 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.918 E(kin)=28.878 temperature=2.015 | | Etotal =95.364 grad(E)=0.710 E(BOND)=20.911 E(ANGL)=17.281 | | E(DIHE)=3.283 E(IMPR)=5.085 E(VDW )=56.287 E(ELEC)=114.570 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=0.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16480.568 E(kin)=365.116 temperature=25.471 | | Etotal =-16845.684 grad(E)=7.611 E(BOND)=637.794 E(ANGL)=266.236 | | E(DIHE)=2250.831 E(IMPR)=92.681 E(VDW )=1401.457 E(ELEC)=-21516.926 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=20.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16488.696 E(kin)=357.493 temperature=24.939 | | Etotal =-16846.189 grad(E)=7.773 E(BOND)=629.967 E(ANGL)=274.922 | | E(DIHE)=2252.165 E(IMPR)=91.661 E(VDW )=1394.488 E(ELEC)=-21510.082 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=18.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.573 E(kin)=5.601 temperature=0.391 | | Etotal =7.056 grad(E)=0.175 E(BOND)=16.277 E(ANGL)=4.683 | | E(DIHE)=1.524 E(IMPR)=1.082 E(VDW )=6.120 E(ELEC)=17.508 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=0.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16417.629 E(kin)=375.931 temperature=26.225 | | Etotal =-16793.561 grad(E)=8.131 E(BOND)=634.660 E(ANGL)=281.140 | | E(DIHE)=2254.768 E(IMPR)=93.343 E(VDW )=1339.123 E(ELEC)=-21417.280 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=18.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.802 E(kin)=27.137 temperature=1.893 | | Etotal =86.396 grad(E)=0.640 E(BOND)=19.770 E(ANGL)=15.025 | | E(DIHE)=3.369 E(IMPR)=4.363 E(VDW )=60.475 E(ELEC)=114.713 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=0.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16469.889 E(kin)=347.557 temperature=24.246 | | Etotal =-16817.446 grad(E)=8.134 E(BOND)=640.676 E(ANGL)=282.846 | | E(DIHE)=2249.230 E(IMPR)=97.051 E(VDW )=1367.390 E(ELEC)=-21475.614 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=18.358 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16482.802 E(kin)=356.910 temperature=24.899 | | Etotal =-16839.713 grad(E)=7.802 E(BOND)=629.908 E(ANGL)=278.288 | | E(DIHE)=2250.011 E(IMPR)=93.367 E(VDW )=1379.895 E(ELEC)=-21492.356 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=18.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.860 E(kin)=5.405 temperature=0.377 | | Etotal =8.436 grad(E)=0.132 E(BOND)=15.253 E(ANGL)=4.081 | | E(DIHE)=1.978 E(IMPR)=1.876 E(VDW )=17.094 E(ELEC)=24.735 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=0.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16433.922 E(kin)=371.176 temperature=25.894 | | Etotal =-16805.099 grad(E)=8.049 E(BOND)=633.472 E(ANGL)=280.427 | | E(DIHE)=2253.579 E(IMPR)=93.349 E(VDW )=1349.316 E(ELEC)=-21436.049 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=18.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.050 E(kin)=25.049 temperature=1.747 | | Etotal =77.559 grad(E)=0.576 E(BOND)=18.856 E(ANGL)=13.229 | | E(DIHE)=3.706 E(IMPR)=3.894 E(VDW )=55.925 E(ELEC)=105.257 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=0.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.02544 -7.66144 -19.40751 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= 14427 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16817.446 grad(E)=8.134 E(BOND)=640.676 E(ANGL)=282.846 | | E(DIHE)=2249.230 E(IMPR)=97.051 E(VDW )=1367.390 E(ELEC)=-21475.614 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=18.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16825.424 grad(E)=7.826 E(BOND)=637.121 E(ANGL)=279.586 | | E(DIHE)=2249.244 E(IMPR)=96.102 E(VDW )=1367.306 E(ELEC)=-21475.729 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=18.353 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16883.260 grad(E)=5.399 E(BOND)=609.986 E(ANGL)=256.279 | | E(DIHE)=2249.413 E(IMPR)=90.473 E(VDW )=1366.633 E(ELEC)=-21476.769 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=18.308 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16923.970 grad(E)=5.141 E(BOND)=583.208 E(ANGL)=241.663 | | E(DIHE)=2249.889 E(IMPR)=93.547 E(VDW )=1365.828 E(ELEC)=-21478.638 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=18.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16934.699 grad(E)=7.844 E(BOND)=563.698 E(ANGL)=238.738 | | E(DIHE)=2249.878 E(IMPR)=106.790 E(VDW )=1364.356 E(ELEC)=-21478.666 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=18.127 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16948.317 grad(E)=3.914 E(BOND)=569.412 E(ANGL)=238.882 | | E(DIHE)=2249.856 E(IMPR)=86.755 E(VDW )=1364.927 E(ELEC)=-21478.653 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=18.171 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16970.471 grad(E)=2.510 E(BOND)=557.992 E(ANGL)=232.949 | | E(DIHE)=2250.039 E(IMPR)=82.503 E(VDW )=1363.770 E(ELEC)=-21478.198 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=18.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.137 grad(E)=2.668 E(BOND)=552.138 E(ANGL)=228.993 | | E(DIHE)=2250.353 E(IMPR)=82.059 E(VDW )=1362.430 E(ELEC)=-21477.599 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=18.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.062 grad(E)=4.017 E(BOND)=547.313 E(ANGL)=224.725 | | E(DIHE)=2250.416 E(IMPR)=85.528 E(VDW )=1360.410 E(ELEC)=-21478.698 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=18.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16991.912 grad(E)=2.732 E(BOND)=548.033 E(ANGL)=225.489 | | E(DIHE)=2250.380 E(IMPR)=81.280 E(VDW )=1360.973 E(ELEC)=-21478.376 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=18.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.569 grad(E)=2.664 E(BOND)=544.290 E(ANGL)=222.062 | | E(DIHE)=2250.099 E(IMPR)=81.281 E(VDW )=1359.169 E(ELEC)=-21480.616 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=18.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.648 grad(E)=2.891 E(BOND)=544.177 E(ANGL)=221.885 | | E(DIHE)=2250.077 E(IMPR)=81.874 E(VDW )=1359.019 E(ELEC)=-21480.815 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=18.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.684 grad(E)=2.373 E(BOND)=542.360 E(ANGL)=219.226 | | E(DIHE)=2249.857 E(IMPR)=80.125 E(VDW )=1356.861 E(ELEC)=-21485.240 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=18.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17016.846 grad(E)=2.644 E(BOND)=542.460 E(ANGL)=219.115 | | E(DIHE)=2249.838 E(IMPR)=80.784 E(VDW )=1356.619 E(ELEC)=-21485.789 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=18.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17026.903 grad(E)=2.641 E(BOND)=542.218 E(ANGL)=217.688 | | E(DIHE)=2249.829 E(IMPR)=80.795 E(VDW )=1354.539 E(ELEC)=-21492.178 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=18.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17026.984 grad(E)=2.414 E(BOND)=542.059 E(ANGL)=217.684 | | E(DIHE)=2249.827 E(IMPR)=80.212 E(VDW )=1354.693 E(ELEC)=-21491.656 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=18.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17038.473 grad(E)=1.790 E(BOND)=542.751 E(ANGL)=216.336 | | E(DIHE)=2249.521 E(IMPR)=77.758 E(VDW )=1352.945 E(ELEC)=-21497.986 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=18.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17040.180 grad(E)=2.444 E(BOND)=544.487 E(ANGL)=216.409 | | E(DIHE)=2249.376 E(IMPR)=78.737 E(VDW )=1352.104 E(ELEC)=-21501.528 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=18.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17054.342 grad(E)=2.474 E(BOND)=546.632 E(ANGL)=214.178 | | E(DIHE)=2249.201 E(IMPR)=79.458 E(VDW )=1349.809 E(ELEC)=-21513.657 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=18.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17054.418 grad(E)=2.662 E(BOND)=547.061 E(ANGL)=214.237 | | E(DIHE)=2249.193 E(IMPR)=80.010 E(VDW )=1349.667 E(ELEC)=-21514.614 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=18.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17058.814 grad(E)=4.407 E(BOND)=551.458 E(ANGL)=215.130 | | E(DIHE)=2248.970 E(IMPR)=85.752 E(VDW )=1348.131 E(ELEC)=-21528.180 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=18.090 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17062.838 grad(E)=2.368 E(BOND)=548.628 E(ANGL)=214.207 | | E(DIHE)=2249.041 E(IMPR)=79.366 E(VDW )=1348.614 E(ELEC)=-21522.643 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=18.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.948 grad(E)=1.378 E(BOND)=549.448 E(ANGL)=213.317 | | E(DIHE)=2248.838 E(IMPR)=77.109 E(VDW )=1348.055 E(ELEC)=-21528.666 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=18.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.367 grad(E)=1.688 E(BOND)=551.327 E(ANGL)=213.423 | | E(DIHE)=2248.734 E(IMPR)=77.455 E(VDW )=1347.868 E(ELEC)=-21532.155 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=18.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17078.261 grad(E)=2.137 E(BOND)=551.855 E(ANGL)=212.501 | | E(DIHE)=2248.212 E(IMPR)=77.927 E(VDW )=1347.412 E(ELEC)=-21536.107 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=17.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17078.296 grad(E)=1.965 E(BOND)=551.729 E(ANGL)=212.520 | | E(DIHE)=2248.250 E(IMPR)=77.621 E(VDW )=1347.440 E(ELEC)=-21535.798 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=17.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.221 grad(E)=1.826 E(BOND)=551.573 E(ANGL)=212.043 | | E(DIHE)=2247.785 E(IMPR)=77.350 E(VDW )=1347.120 E(ELEC)=-21538.922 | | E(HARM)=0.000 E(CDIH)=2.052 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17083.221 grad(E)=1.824 E(BOND)=551.572 E(ANGL)=212.043 | | E(DIHE)=2247.786 E(IMPR)=77.348 E(VDW )=1347.120 E(ELEC)=-21538.919 | | E(HARM)=0.000 E(CDIH)=2.052 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.433 grad(E)=1.345 E(BOND)=549.798 E(ANGL)=211.595 | | E(DIHE)=2247.647 E(IMPR)=76.468 E(VDW )=1346.825 E(ELEC)=-21541.423 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=17.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17091.136 grad(E)=1.950 E(BOND)=549.244 E(ANGL)=211.884 | | E(DIHE)=2247.559 E(IMPR)=77.535 E(VDW )=1346.701 E(ELEC)=-21543.585 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=17.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17095.790 grad(E)=2.543 E(BOND)=546.811 E(ANGL)=212.799 | | E(DIHE)=2247.371 E(IMPR)=79.451 E(VDW )=1346.813 E(ELEC)=-21548.414 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17096.741 grad(E)=1.709 E(BOND)=547.067 E(ANGL)=212.268 | | E(DIHE)=2247.417 E(IMPR)=77.386 E(VDW )=1346.718 E(ELEC)=-21547.008 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=17.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.743 grad(E)=1.191 E(BOND)=545.154 E(ANGL)=212.082 | | E(DIHE)=2247.271 E(IMPR)=76.605 E(VDW )=1347.079 E(ELEC)=-21549.377 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=17.432 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17101.880 grad(E)=1.383 E(BOND)=545.028 E(ANGL)=212.178 | | E(DIHE)=2247.248 E(IMPR)=76.879 E(VDW )=1347.172 E(ELEC)=-21549.839 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=17.428 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.976 grad(E)=1.264 E(BOND)=543.959 E(ANGL)=211.259 | | E(DIHE)=2247.194 E(IMPR)=76.769 E(VDW )=1347.676 E(ELEC)=-21552.325 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=17.428 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17106.177 grad(E)=1.567 E(BOND)=543.877 E(ANGL)=211.151 | | E(DIHE)=2247.188 E(IMPR)=77.276 E(VDW )=1347.837 E(ELEC)=-21553.010 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=17.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17109.894 grad(E)=1.997 E(BOND)=543.552 E(ANGL)=210.157 | | E(DIHE)=2247.079 E(IMPR)=78.375 E(VDW )=1348.942 E(ELEC)=-21557.519 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=17.444 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17109.963 grad(E)=1.750 E(BOND)=543.509 E(ANGL)=210.218 | | E(DIHE)=2247.090 E(IMPR)=77.887 E(VDW )=1348.799 E(ELEC)=-21556.983 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=17.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17115.209 grad(E)=1.079 E(BOND)=543.872 E(ANGL)=209.520 | | E(DIHE)=2246.967 E(IMPR)=76.984 E(VDW )=1350.150 E(ELEC)=-21562.226 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=17.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17116.124 grad(E)=1.370 E(BOND)=544.800 E(ANGL)=209.572 | | E(DIHE)=2246.909 E(IMPR)=77.468 E(VDW )=1351.086 E(ELEC)=-21565.502 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=17.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17120.807 grad(E)=1.293 E(BOND)=545.649 E(ANGL)=209.305 | | E(DIHE)=2247.030 E(IMPR)=77.248 E(VDW )=1352.901 E(ELEC)=-21572.581 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=17.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17121.094 grad(E)=1.645 E(BOND)=546.273 E(ANGL)=209.451 | | E(DIHE)=2247.077 E(IMPR)=77.718 E(VDW )=1353.514 E(ELEC)=-21574.809 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=17.570 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17123.282 grad(E)=2.379 E(BOND)=548.871 E(ANGL)=209.991 | | E(DIHE)=2247.176 E(IMPR)=78.434 E(VDW )=1356.192 E(ELEC)=-21583.776 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=17.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17124.280 grad(E)=1.408 E(BOND)=547.627 E(ANGL)=209.619 | | E(DIHE)=2247.134 E(IMPR)=76.944 E(VDW )=1355.191 E(ELEC)=-21580.566 | | E(HARM)=0.000 E(CDIH)=2.148 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17127.491 grad(E)=1.100 E(BOND)=547.940 E(ANGL)=209.095 | | E(DIHE)=2247.170 E(IMPR)=76.433 E(VDW )=1356.518 E(ELEC)=-21584.416 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=17.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.018 grad(E)=1.544 E(BOND)=548.498 E(ANGL)=209.011 | | E(DIHE)=2247.203 E(IMPR)=76.863 E(VDW )=1357.356 E(ELEC)=-21586.724 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=17.645 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17130.727 grad(E)=1.663 E(BOND)=549.601 E(ANGL)=208.795 | | E(DIHE)=2247.439 E(IMPR)=76.647 E(VDW )=1359.786 E(ELEC)=-21592.769 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=17.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17130.949 grad(E)=1.260 E(BOND)=549.204 E(ANGL)=208.743 | | E(DIHE)=2247.385 E(IMPR)=76.172 E(VDW )=1359.242 E(ELEC)=-21591.467 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=17.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17133.694 grad(E)=0.861 E(BOND)=549.010 E(ANGL)=208.335 | | E(DIHE)=2247.491 E(IMPR)=75.524 E(VDW )=1360.652 E(ELEC)=-21594.497 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=17.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17134.244 grad(E)=1.165 E(BOND)=549.259 E(ANGL)=208.302 | | E(DIHE)=2247.578 E(IMPR)=75.717 E(VDW )=1361.662 E(ELEC)=-21596.583 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=17.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17137.099 grad(E)=1.380 E(BOND)=549.092 E(ANGL)=207.796 | | E(DIHE)=2247.491 E(IMPR)=76.103 E(VDW )=1363.631 E(ELEC)=-21601.050 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=17.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17137.100 grad(E)=1.398 E(BOND)=549.098 E(ANGL)=207.794 | | E(DIHE)=2247.490 E(IMPR)=76.130 E(VDW )=1363.658 E(ELEC)=-21601.109 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=17.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.970 grad(E)=1.280 E(BOND)=548.704 E(ANGL)=207.441 | | E(DIHE)=2247.285 E(IMPR)=76.400 E(VDW )=1365.506 E(ELEC)=-21605.113 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=17.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.970 grad(E)=1.286 E(BOND)=548.705 E(ANGL)=207.441 | | E(DIHE)=2247.284 E(IMPR)=76.410 E(VDW )=1365.516 E(ELEC)=-21605.133 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=17.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17143.011 grad(E)=0.881 E(BOND)=547.766 E(ANGL)=206.813 | | E(DIHE)=2247.191 E(IMPR)=76.114 E(VDW )=1367.035 E(ELEC)=-21607.729 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=17.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17143.217 grad(E)=1.096 E(BOND)=547.685 E(ANGL)=206.748 | | E(DIHE)=2247.169 E(IMPR)=76.408 E(VDW )=1367.572 E(ELEC)=-21608.599 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=17.565 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17145.022 grad(E)=1.485 E(BOND)=546.554 E(ANGL)=206.190 | | E(DIHE)=2247.239 E(IMPR)=76.696 E(VDW )=1368.978 E(ELEC)=-21610.589 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=17.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17145.128 grad(E)=1.184 E(BOND)=546.672 E(ANGL)=206.241 | | E(DIHE)=2247.224 E(IMPR)=76.358 E(VDW )=1368.702 E(ELEC)=-21610.211 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=17.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.030 grad(E)=0.943 E(BOND)=546.099 E(ANGL)=205.990 | | E(DIHE)=2247.251 E(IMPR)=75.769 E(VDW )=1369.727 E(ELEC)=-21611.900 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=17.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.030 grad(E)=0.938 E(BOND)=546.100 E(ANGL)=205.990 | | E(DIHE)=2247.251 E(IMPR)=75.767 E(VDW )=1369.722 E(ELEC)=-21611.893 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=17.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17148.577 grad(E)=0.863 E(BOND)=546.011 E(ANGL)=205.912 | | E(DIHE)=2247.177 E(IMPR)=75.529 E(VDW )=1370.345 E(ELEC)=-21613.625 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=17.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17148.723 grad(E)=1.158 E(BOND)=546.075 E(ANGL)=205.949 | | E(DIHE)=2247.149 E(IMPR)=75.742 E(VDW )=1370.613 E(ELEC)=-21614.342 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=17.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17150.527 grad(E)=0.941 E(BOND)=546.526 E(ANGL)=206.122 | | E(DIHE)=2247.070 E(IMPR)=75.379 E(VDW )=1371.470 E(ELEC)=-21617.201 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=17.801 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17150.534 grad(E)=1.004 E(BOND)=546.582 E(ANGL)=206.151 | | E(DIHE)=2247.065 E(IMPR)=75.426 E(VDW )=1371.532 E(ELEC)=-21617.400 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=17.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.471 grad(E)=0.723 E(BOND)=546.700 E(ANGL)=205.968 | | E(DIHE)=2247.039 E(IMPR)=75.005 E(VDW )=1372.266 E(ELEC)=-21619.557 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=17.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.898 grad(E)=1.015 E(BOND)=547.051 E(ANGL)=206.013 | | E(DIHE)=2247.029 E(IMPR)=75.201 E(VDW )=1372.837 E(ELEC)=-21621.146 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=17.817 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17154.492 grad(E)=1.330 E(BOND)=547.726 E(ANGL)=205.615 | | E(DIHE)=2246.860 E(IMPR)=75.700 E(VDW )=1374.288 E(ELEC)=-21624.858 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=17.828 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17154.681 grad(E)=0.972 E(BOND)=547.431 E(ANGL)=205.625 | | E(DIHE)=2246.897 E(IMPR)=75.238 E(VDW )=1373.918 E(ELEC)=-21623.948 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=17.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.374 grad(E)=0.875 E(BOND)=548.076 E(ANGL)=205.259 | | E(DIHE)=2246.925 E(IMPR)=75.273 E(VDW )=1374.812 E(ELEC)=-21626.877 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=17.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17156.376 grad(E)=0.908 E(BOND)=548.117 E(ANGL)=205.254 | | E(DIHE)=2246.927 E(IMPR)=75.311 E(VDW )=1374.849 E(ELEC)=-21626.991 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=17.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.161 grad(E)=0.747 E(BOND)=548.887 E(ANGL)=205.320 | | E(DIHE)=2246.904 E(IMPR)=75.283 E(VDW )=1375.525 E(ELEC)=-21630.148 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=17.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17158.237 grad(E)=0.908 E(BOND)=549.181 E(ANGL)=205.401 | | E(DIHE)=2246.901 E(IMPR)=75.469 E(VDW )=1375.708 E(ELEC)=-21630.948 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=17.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17159.581 grad(E)=1.350 E(BOND)=549.830 E(ANGL)=205.949 | | E(DIHE)=2246.833 E(IMPR)=75.621 E(VDW )=1376.669 E(ELEC)=-21634.444 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=17.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17159.693 grad(E)=1.038 E(BOND)=549.611 E(ANGL)=205.777 | | E(DIHE)=2246.846 E(IMPR)=75.332 E(VDW )=1376.450 E(ELEC)=-21633.686 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=17.793 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.167 grad(E)=0.828 E(BOND)=549.723 E(ANGL)=205.861 | | E(DIHE)=2246.916 E(IMPR)=74.858 E(VDW )=1377.350 E(ELEC)=-21635.836 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=17.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17161.167 grad(E)=0.838 E(BOND)=549.728 E(ANGL)=205.864 | | E(DIHE)=2246.917 E(IMPR)=74.863 E(VDW )=1377.361 E(ELEC)=-21635.862 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=17.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.584 grad(E)=0.616 E(BOND)=549.231 E(ANGL)=205.399 | | E(DIHE)=2246.976 E(IMPR)=74.614 E(VDW )=1378.073 E(ELEC)=-21636.843 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=17.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.998 grad(E)=0.895 E(BOND)=549.039 E(ANGL)=205.152 | | E(DIHE)=2247.036 E(IMPR)=74.774 E(VDW )=1378.747 E(ELEC)=-21637.729 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=17.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17163.247 grad(E)=1.897 E(BOND)=548.660 E(ANGL)=204.819 | | E(DIHE)=2247.125 E(IMPR)=75.962 E(VDW )=1380.225 E(ELEC)=-21639.943 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=17.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17163.981 grad(E)=0.929 E(BOND)=548.722 E(ANGL)=204.893 | | E(DIHE)=2247.080 E(IMPR)=74.781 E(VDW )=1379.525 E(ELEC)=-21638.919 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=17.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.296 grad(E)=0.573 E(BOND)=548.509 E(ANGL)=204.838 | | E(DIHE)=2247.123 E(IMPR)=74.501 E(VDW )=1380.312 E(ELEC)=-21640.438 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=17.703 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17165.466 grad(E)=0.725 E(BOND)=548.548 E(ANGL)=204.908 | | E(DIHE)=2247.149 E(IMPR)=74.586 E(VDW )=1380.728 E(ELEC)=-21641.212 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=17.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.579 grad(E)=0.656 E(BOND)=548.335 E(ANGL)=204.935 | | E(DIHE)=2247.113 E(IMPR)=74.539 E(VDW )=1381.501 E(ELEC)=-21642.826 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=17.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.644 grad(E)=0.827 E(BOND)=548.336 E(ANGL)=204.987 | | E(DIHE)=2247.104 E(IMPR)=74.678 E(VDW )=1381.743 E(ELEC)=-21643.317 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=17.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.748 grad(E)=0.825 E(BOND)=548.222 E(ANGL)=204.900 | | E(DIHE)=2247.130 E(IMPR)=74.596 E(VDW )=1382.767 E(ELEC)=-21645.207 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=17.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17167.752 grad(E)=0.774 E(BOND)=548.213 E(ANGL)=204.895 | | E(DIHE)=2247.129 E(IMPR)=74.559 E(VDW )=1382.704 E(ELEC)=-21645.095 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=17.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.031 grad(E)=0.611 E(BOND)=548.039 E(ANGL)=204.557 | | E(DIHE)=2247.181 E(IMPR)=74.478 E(VDW )=1383.538 E(ELEC)=-21646.634 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=17.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.172 grad(E)=0.818 E(BOND)=548.081 E(ANGL)=204.485 | | E(DIHE)=2247.210 E(IMPR)=74.658 E(VDW )=1383.934 E(ELEC)=-21647.338 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=17.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17170.143 grad(E)=1.199 E(BOND)=548.351 E(ANGL)=204.327 | | E(DIHE)=2247.174 E(IMPR)=75.003 E(VDW )=1385.245 E(ELEC)=-21650.033 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=17.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17170.250 grad(E)=0.890 E(BOND)=548.223 E(ANGL)=204.324 | | E(DIHE)=2247.180 E(IMPR)=74.696 E(VDW )=1384.922 E(ELEC)=-21649.387 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=17.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.385 grad(E)=0.690 E(BOND)=548.633 E(ANGL)=204.409 | | E(DIHE)=2247.187 E(IMPR)=74.460 E(VDW )=1386.016 E(ELEC)=-21651.899 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=17.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.388 grad(E)=0.726 E(BOND)=548.667 E(ANGL)=204.423 | | E(DIHE)=2247.188 E(IMPR)=74.482 E(VDW )=1386.077 E(ELEC)=-21652.036 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=17.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.426 grad(E)=0.555 E(BOND)=549.030 E(ANGL)=204.437 | | E(DIHE)=2247.126 E(IMPR)=74.418 E(VDW )=1386.926 E(ELEC)=-21654.177 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=17.736 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.588 grad(E)=0.770 E(BOND)=549.373 E(ANGL)=204.524 | | E(DIHE)=2247.094 E(IMPR)=74.589 E(VDW )=1387.432 E(ELEC)=-21655.420 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=17.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17172.897 grad(E)=1.451 E(BOND)=550.059 E(ANGL)=204.496 | | E(DIHE)=2247.005 E(IMPR)=75.362 E(VDW )=1388.923 E(ELEC)=-21658.495 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=17.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17173.277 grad(E)=0.765 E(BOND)=549.694 E(ANGL)=204.467 | | E(DIHE)=2247.041 E(IMPR)=74.649 E(VDW )=1388.279 E(ELEC)=-21657.186 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=17.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.252 grad(E)=0.509 E(BOND)=549.753 E(ANGL)=204.358 | | E(DIHE)=2247.039 E(IMPR)=74.476 E(VDW )=1389.098 E(ELEC)=-21658.707 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=17.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.478 grad(E)=0.681 E(BOND)=549.960 E(ANGL)=204.387 | | E(DIHE)=2247.044 E(IMPR)=74.557 E(VDW )=1389.739 E(ELEC)=-21659.866 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=17.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17175.608 grad(E)=0.688 E(BOND)=549.728 E(ANGL)=204.448 | | E(DIHE)=2246.886 E(IMPR)=74.550 E(VDW )=1390.899 E(ELEC)=-21661.857 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=17.736 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17175.649 grad(E)=0.831 E(BOND)=549.733 E(ANGL)=204.499 | | E(DIHE)=2246.852 E(IMPR)=74.660 E(VDW )=1391.172 E(ELEC)=-21662.314 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=17.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.531 grad(E)=0.870 E(BOND)=549.816 E(ANGL)=204.850 | | E(DIHE)=2246.578 E(IMPR)=74.411 E(VDW )=1392.672 E(ELEC)=-21664.656 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=17.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17176.588 grad(E)=0.679 E(BOND)=549.755 E(ANGL)=204.748 | | E(DIHE)=2246.631 E(IMPR)=74.315 E(VDW )=1392.370 E(ELEC)=-21664.193 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=17.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.491 grad(E)=0.482 E(BOND)=549.769 E(ANGL)=204.632 | | E(DIHE)=2246.606 E(IMPR)=74.203 E(VDW )=1393.209 E(ELEC)=-21665.622 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=17.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17177.702 grad(E)=0.676 E(BOND)=549.933 E(ANGL)=204.642 | | E(DIHE)=2246.591 E(IMPR)=74.320 E(VDW )=1393.868 E(ELEC)=-21666.718 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=17.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17178.304 grad(E)=1.070 E(BOND)=549.766 E(ANGL)=204.373 | | E(DIHE)=2246.808 E(IMPR)=74.580 E(VDW )=1395.380 E(ELEC)=-21668.762 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=17.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17178.457 grad(E)=0.709 E(BOND)=549.749 E(ANGL)=204.415 | | E(DIHE)=2246.738 E(IMPR)=74.283 E(VDW )=1394.905 E(ELEC)=-21668.131 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=17.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.257 grad(E)=0.633 E(BOND)=549.280 E(ANGL)=204.196 | | E(DIHE)=2246.763 E(IMPR)=74.275 E(VDW )=1395.977 E(ELEC)=-21669.298 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=17.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.260 grad(E)=0.673 E(BOND)=549.260 E(ANGL)=204.190 | | E(DIHE)=2246.765 E(IMPR)=74.303 E(VDW )=1396.046 E(ELEC)=-21669.373 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=17.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.093 grad(E)=0.636 E(BOND)=548.906 E(ANGL)=204.115 | | E(DIHE)=2246.672 E(IMPR)=74.299 E(VDW )=1396.979 E(ELEC)=-21670.611 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=17.608 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.114 grad(E)=0.745 E(BOND)=548.870 E(ANGL)=204.121 | | E(DIHE)=2246.656 E(IMPR)=74.376 E(VDW )=1397.158 E(ELEC)=-21670.844 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=17.601 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.832 grad(E)=0.828 E(BOND)=548.999 E(ANGL)=204.152 | | E(DIHE)=2246.625 E(IMPR)=74.425 E(VDW )=1398.211 E(ELEC)=-21672.765 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=17.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.851 grad(E)=0.707 E(BOND)=548.960 E(ANGL)=204.133 | | E(DIHE)=2246.628 E(IMPR)=74.340 E(VDW )=1398.063 E(ELEC)=-21672.500 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=17.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17181.734 grad(E)=0.506 E(BOND)=549.428 E(ANGL)=204.004 | | E(DIHE)=2246.690 E(IMPR)=74.195 E(VDW )=1398.865 E(ELEC)=-21674.393 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=17.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17181.835 grad(E)=0.667 E(BOND)=549.739 E(ANGL)=204.001 | | E(DIHE)=2246.724 E(IMPR)=74.277 E(VDW )=1399.251 E(ELEC)=-21675.282 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=17.519 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17182.571 grad(E)=0.912 E(BOND)=550.352 E(ANGL)=203.666 | | E(DIHE)=2246.935 E(IMPR)=74.472 E(VDW )=1400.262 E(ELEC)=-21677.673 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=17.488 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.590 grad(E)=0.783 E(BOND)=550.248 E(ANGL)=203.696 | | E(DIHE)=2246.905 E(IMPR)=74.368 E(VDW )=1400.122 E(ELEC)=-21677.348 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=17.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17183.487 grad(E)=0.506 E(BOND)=550.657 E(ANGL)=203.385 | | E(DIHE)=2247.048 E(IMPR)=74.157 E(VDW )=1401.031 E(ELEC)=-21679.167 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=17.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17183.521 grad(E)=0.595 E(BOND)=550.801 E(ANGL)=203.344 | | E(DIHE)=2247.082 E(IMPR)=74.194 E(VDW )=1401.248 E(ELEC)=-21679.593 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=17.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.307 grad(E)=0.448 E(BOND)=550.881 E(ANGL)=203.224 | | E(DIHE)=2247.079 E(IMPR)=74.085 E(VDW )=1401.904 E(ELEC)=-21680.841 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.503 grad(E)=0.652 E(BOND)=551.086 E(ANGL)=203.209 | | E(DIHE)=2247.079 E(IMPR)=74.183 E(VDW )=1402.444 E(ELEC)=-21681.845 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=17.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17185.062 grad(E)=0.995 E(BOND)=551.487 E(ANGL)=203.507 | | E(DIHE)=2247.177 E(IMPR)=74.516 E(VDW )=1403.654 E(ELEC)=-21684.724 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=17.437 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17185.189 grad(E)=0.669 E(BOND)=551.314 E(ANGL)=203.385 | | E(DIHE)=2247.146 E(IMPR)=74.216 E(VDW )=1403.285 E(ELEC)=-21683.860 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=17.437 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.069 grad(E)=0.478 E(BOND)=551.417 E(ANGL)=203.675 | | E(DIHE)=2247.193 E(IMPR)=74.146 E(VDW )=1404.180 E(ELEC)=-21686.015 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=17.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17186.146 grad(E)=0.612 E(BOND)=551.540 E(ANGL)=203.839 | | E(DIHE)=2247.213 E(IMPR)=74.241 E(VDW )=1404.540 E(ELEC)=-21686.862 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=17.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17186.837 grad(E)=0.862 E(BOND)=551.251 E(ANGL)=203.938 | | E(DIHE)=2247.299 E(IMPR)=74.347 E(VDW )=1405.688 E(ELEC)=-21688.702 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=17.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17186.850 grad(E)=0.755 E(BOND)=551.266 E(ANGL)=203.913 | | E(DIHE)=2247.288 E(IMPR)=74.275 E(VDW )=1405.549 E(ELEC)=-21688.482 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=17.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17187.510 grad(E)=0.611 E(BOND)=550.905 E(ANGL)=203.910 | | E(DIHE)=2247.332 E(IMPR)=74.230 E(VDW )=1406.546 E(ELEC)=-21689.776 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17187.513 grad(E)=0.573 E(BOND)=550.918 E(ANGL)=203.904 | | E(DIHE)=2247.329 E(IMPR)=74.207 E(VDW )=1406.485 E(ELEC)=-21689.699 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.079 grad(E)=0.420 E(BOND)=550.615 E(ANGL)=203.767 | | E(DIHE)=2247.367 E(IMPR)=74.133 E(VDW )=1407.024 E(ELEC)=-21690.328 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=17.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.259 grad(E)=0.611 E(BOND)=550.430 E(ANGL)=203.697 | | E(DIHE)=2247.406 E(IMPR)=74.243 E(VDW )=1407.549 E(ELEC)=-21690.929 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=17.447 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17188.739 grad(E)=0.897 E(BOND)=550.290 E(ANGL)=203.579 | | E(DIHE)=2247.586 E(IMPR)=74.320 E(VDW )=1408.668 E(ELEC)=-21692.561 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17188.809 grad(E)=0.642 E(BOND)=550.291 E(ANGL)=203.587 | | E(DIHE)=2247.537 E(IMPR)=74.169 E(VDW )=1408.372 E(ELEC)=-21692.134 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=17.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.443 grad(E)=0.500 E(BOND)=550.283 E(ANGL)=203.469 | | E(DIHE)=2247.612 E(IMPR)=74.128 E(VDW )=1409.284 E(ELEC)=-21693.616 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=17.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17189.459 grad(E)=0.579 E(BOND)=550.303 E(ANGL)=203.462 | | E(DIHE)=2247.626 E(IMPR)=74.180 E(VDW )=1409.451 E(ELEC)=-21693.882 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=17.469 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17190.181 grad(E)=0.398 E(BOND)=550.318 E(ANGL)=203.287 | | E(DIHE)=2247.722 E(IMPR)=74.091 E(VDW )=1410.344 E(ELEC)=-21695.371 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=17.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17190.294 grad(E)=0.532 E(BOND)=550.426 E(ANGL)=203.241 | | E(DIHE)=2247.780 E(IMPR)=74.173 E(VDW )=1410.872 E(ELEC)=-21696.233 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=17.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17191.067 grad(E)=0.567 E(BOND)=550.430 E(ANGL)=202.825 | | E(DIHE)=2247.781 E(IMPR)=74.263 E(VDW )=1412.054 E(ELEC)=-21697.879 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=17.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.074 grad(E)=0.624 E(BOND)=550.454 E(ANGL)=202.797 | | E(DIHE)=2247.782 E(IMPR)=74.304 E(VDW )=1412.179 E(ELEC)=-21698.050 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=17.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17191.465 grad(E)=0.909 E(BOND)=550.806 E(ANGL)=202.449 | | E(DIHE)=2247.816 E(IMPR)=74.644 E(VDW )=1413.459 E(ELEC)=-21700.085 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=17.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17191.594 grad(E)=0.570 E(BOND)=550.646 E(ANGL)=202.538 | | E(DIHE)=2247.804 E(IMPR)=74.349 E(VDW )=1413.029 E(ELEC)=-21699.410 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=17.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.171 grad(E)=0.433 E(BOND)=550.889 E(ANGL)=202.356 | | E(DIHE)=2247.885 E(IMPR)=74.287 E(VDW )=1413.728 E(ELEC)=-21700.745 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=17.472 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17192.242 grad(E)=0.582 E(BOND)=551.071 E(ANGL)=202.309 | | E(DIHE)=2247.927 E(IMPR)=74.355 E(VDW )=1414.078 E(ELEC)=-21701.404 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=17.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17192.531 grad(E)=0.925 E(BOND)=551.587 E(ANGL)=202.277 | | E(DIHE)=2248.040 E(IMPR)=74.526 E(VDW )=1415.140 E(ELEC)=-21703.535 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=17.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17192.659 grad(E)=0.558 E(BOND)=551.369 E(ANGL)=202.266 | | E(DIHE)=2247.999 E(IMPR)=74.297 E(VDW )=1414.759 E(ELEC)=-21702.776 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=17.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17193.188 grad(E)=0.398 E(BOND)=551.490 E(ANGL)=202.253 | | E(DIHE)=2248.053 E(IMPR)=74.164 E(VDW )=1415.368 E(ELEC)=-21703.964 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=17.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17193.277 grad(E)=0.544 E(BOND)=551.633 E(ANGL)=202.288 | | E(DIHE)=2248.089 E(IMPR)=74.194 E(VDW )=1415.748 E(ELEC)=-21704.693 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=17.469 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17193.752 grad(E)=0.699 E(BOND)=551.587 E(ANGL)=202.358 | | E(DIHE)=2248.106 E(IMPR)=74.072 E(VDW )=1416.609 E(ELEC)=-21705.944 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=17.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17193.769 grad(E)=0.582 E(BOND)=551.576 E(ANGL)=202.333 | | E(DIHE)=2248.102 E(IMPR)=74.033 E(VDW )=1416.470 E(ELEC)=-21705.746 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=17.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17194.301 grad(E)=0.476 E(BOND)=551.359 E(ANGL)=202.451 | | E(DIHE)=2248.073 E(IMPR)=73.914 E(VDW )=1417.163 E(ELEC)=-21706.680 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=17.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17194.305 grad(E)=0.515 E(BOND)=551.350 E(ANGL)=202.468 | | E(DIHE)=2248.071 E(IMPR)=73.928 E(VDW )=1417.224 E(ELEC)=-21706.762 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=17.447 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17194.853 grad(E)=0.403 E(BOND)=551.140 E(ANGL)=202.516 | | E(DIHE)=2248.119 E(IMPR)=73.867 E(VDW )=1417.827 E(ELEC)=-21707.712 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17194.912 grad(E)=0.537 E(BOND)=551.096 E(ANGL)=202.573 | | E(DIHE)=2248.143 E(IMPR)=73.933 E(VDW )=1418.104 E(ELEC)=-21708.142 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=17.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17195.284 grad(E)=0.805 E(BOND)=551.017 E(ANGL)=202.572 | | E(DIHE)=2248.205 E(IMPR)=74.111 E(VDW )=1419.038 E(ELEC)=-21709.609 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=17.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17195.350 grad(E)=0.561 E(BOND)=551.007 E(ANGL)=202.549 | | E(DIHE)=2248.187 E(IMPR)=73.953 E(VDW )=1418.775 E(ELEC)=-21709.201 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=17.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.889 grad(E)=0.370 E(BOND)=551.007 E(ANGL)=202.366 | | E(DIHE)=2248.244 E(IMPR)=73.945 E(VDW )=1419.444 E(ELEC)=-21710.285 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=17.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17195.920 grad(E)=0.452 E(BOND)=551.046 E(ANGL)=202.337 | | E(DIHE)=2248.263 E(IMPR)=74.002 E(VDW )=1419.649 E(ELEC)=-21710.611 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=17.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17196.423 grad(E)=0.362 E(BOND)=550.863 E(ANGL)=202.192 | | E(DIHE)=2248.335 E(IMPR)=73.904 E(VDW )=1420.093 E(ELEC)=-21711.193 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=17.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17196.501 grad(E)=0.508 E(BOND)=550.829 E(ANGL)=202.158 | | E(DIHE)=2248.380 E(IMPR)=73.925 E(VDW )=1420.354 E(ELEC)=-21711.528 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=17.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17196.640 grad(E)=1.021 E(BOND)=550.750 E(ANGL)=202.052 | | E(DIHE)=2248.459 E(IMPR)=74.093 E(VDW )=1421.055 E(ELEC)=-21712.448 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=17.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17196.831 grad(E)=0.537 E(BOND)=550.749 E(ANGL)=202.075 | | E(DIHE)=2248.424 E(IMPR)=73.834 E(VDW )=1420.749 E(ELEC)=-21712.052 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=17.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17197.274 grad(E)=0.370 E(BOND)=550.770 E(ANGL)=201.935 | | E(DIHE)=2248.449 E(IMPR)=73.773 E(VDW )=1421.136 E(ELEC)=-21712.744 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=17.378 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17197.334 grad(E)=0.489 E(BOND)=550.830 E(ANGL)=201.891 | | E(DIHE)=2248.464 E(IMPR)=73.826 E(VDW )=1421.342 E(ELEC)=-21713.106 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=17.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17197.733 grad(E)=0.530 E(BOND)=551.167 E(ANGL)=201.707 | | E(DIHE)=2248.527 E(IMPR)=73.901 E(VDW )=1421.888 E(ELEC)=-21714.333 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=17.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17197.734 grad(E)=0.507 E(BOND)=551.150 E(ANGL)=201.713 | | E(DIHE)=2248.524 E(IMPR)=73.887 E(VDW )=1421.865 E(ELEC)=-21714.283 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=17.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.182 grad(E)=0.420 E(BOND)=551.539 E(ANGL)=201.600 | | E(DIHE)=2248.617 E(IMPR)=73.867 E(VDW )=1422.375 E(ELEC)=-21715.568 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=17.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17198.188 grad(E)=0.471 E(BOND)=551.604 E(ANGL)=201.594 | | E(DIHE)=2248.630 E(IMPR)=73.893 E(VDW )=1422.444 E(ELEC)=-21715.739 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=17.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.635 grad(E)=0.447 E(BOND)=551.775 E(ANGL)=201.541 | | E(DIHE)=2248.628 E(IMPR)=73.869 E(VDW )=1422.895 E(ELEC)=-21716.736 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=17.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17198.644 grad(E)=0.516 E(BOND)=551.820 E(ANGL)=201.542 | | E(DIHE)=2248.629 E(IMPR)=73.901 E(VDW )=1422.972 E(ELEC)=-21716.903 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=17.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.993 grad(E)=0.618 E(BOND)=551.876 E(ANGL)=201.588 | | E(DIHE)=2248.602 E(IMPR)=73.860 E(VDW )=1423.434 E(ELEC)=-21717.766 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=17.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.014 grad(E)=0.490 E(BOND)=551.849 E(ANGL)=201.570 | | E(DIHE)=2248.607 E(IMPR)=73.809 E(VDW )=1423.345 E(ELEC)=-21717.603 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=17.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17199.459 grad(E)=0.326 E(BOND)=551.820 E(ANGL)=201.558 | | E(DIHE)=2248.602 E(IMPR)=73.649 E(VDW )=1423.668 E(ELEC)=-21718.149 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=17.365 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17199.515 grad(E)=0.423 E(BOND)=551.856 E(ANGL)=201.585 | | E(DIHE)=2248.602 E(IMPR)=73.643 E(VDW )=1423.833 E(ELEC)=-21718.422 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=17.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17199.966 grad(E)=0.413 E(BOND)=551.923 E(ANGL)=201.726 | | E(DIHE)=2248.609 E(IMPR)=73.570 E(VDW )=1424.112 E(ELEC)=-21719.215 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=17.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17199.987 grad(E)=0.511 E(BOND)=551.970 E(ANGL)=201.782 | | E(DIHE)=2248.611 E(IMPR)=73.596 E(VDW )=1424.189 E(ELEC)=-21719.425 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=17.305 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17200.151 grad(E)=0.839 E(BOND)=552.021 E(ANGL)=202.071 | | E(DIHE)=2248.595 E(IMPR)=73.732 E(VDW )=1424.516 E(ELEC)=-21720.297 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=17.244 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17200.273 grad(E)=0.466 E(BOND)=551.973 E(ANGL)=201.939 | | E(DIHE)=2248.600 E(IMPR)=73.542 E(VDW )=1424.385 E(ELEC)=-21719.954 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=17.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.617 grad(E)=0.313 E(BOND)=551.804 E(ANGL)=201.989 | | E(DIHE)=2248.582 E(IMPR)=73.484 E(VDW )=1424.531 E(ELEC)=-21720.226 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=17.238 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17200.705 grad(E)=0.424 E(BOND)=551.723 E(ANGL)=202.067 | | E(DIHE)=2248.569 E(IMPR)=73.525 E(VDW )=1424.654 E(ELEC)=-21720.448 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=17.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17201.015 grad(E)=0.526 E(BOND)=551.422 E(ANGL)=202.059 | | E(DIHE)=2248.592 E(IMPR)=73.563 E(VDW )=1424.867 E(ELEC)=-21720.686 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=17.183 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17201.021 grad(E)=0.462 E(BOND)=551.448 E(ANGL)=202.055 | | E(DIHE)=2248.589 E(IMPR)=73.532 E(VDW )=1424.842 E(ELEC)=-21720.659 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=17.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.372 grad(E)=0.362 E(BOND)=551.284 E(ANGL)=202.072 | | E(DIHE)=2248.630 E(IMPR)=73.414 E(VDW )=1425.021 E(ELEC)=-21720.937 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=17.163 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17201.376 grad(E)=0.403 E(BOND)=551.274 E(ANGL)=202.080 | | E(DIHE)=2248.635 E(IMPR)=73.419 E(VDW )=1425.044 E(ELEC)=-21720.972 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=17.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.719 grad(E)=0.368 E(BOND)=551.289 E(ANGL)=202.193 | | E(DIHE)=2248.670 E(IMPR)=73.305 E(VDW )=1425.190 E(ELEC)=-21721.502 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=17.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17201.744 grad(E)=0.479 E(BOND)=551.319 E(ANGL)=202.250 | | E(DIHE)=2248.684 E(IMPR)=73.316 E(VDW )=1425.244 E(ELEC)=-21721.691 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=17.131 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.046 grad(E)=0.510 E(BOND)=551.539 E(ANGL)=202.479 | | E(DIHE)=2248.658 E(IMPR)=73.329 E(VDW )=1425.387 E(ELEC)=-21722.563 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=17.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.056 grad(E)=0.426 E(BOND)=551.495 E(ANGL)=202.437 | | E(DIHE)=2248.662 E(IMPR)=73.291 E(VDW )=1425.365 E(ELEC)=-21722.430 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=17.105 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.391 grad(E)=0.302 E(BOND)=551.604 E(ANGL)=202.474 | | E(DIHE)=2248.637 E(IMPR)=73.262 E(VDW )=1425.429 E(ELEC)=-21722.900 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=17.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17202.440 grad(E)=0.405 E(BOND)=551.703 E(ANGL)=202.518 | | E(DIHE)=2248.625 E(IMPR)=73.314 E(VDW )=1425.466 E(ELEC)=-21723.159 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=17.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17202.801 grad(E)=0.422 E(BOND)=551.804 E(ANGL)=202.477 | | E(DIHE)=2248.669 E(IMPR)=73.280 E(VDW )=1425.525 E(ELEC)=-21723.632 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=17.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.801 grad(E)=0.436 E(BOND)=551.810 E(ANGL)=202.478 | | E(DIHE)=2248.671 E(IMPR)=73.284 E(VDW )=1425.527 E(ELEC)=-21723.647 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=17.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17203.050 grad(E)=0.580 E(BOND)=551.926 E(ANGL)=202.350 | | E(DIHE)=2248.714 E(IMPR)=73.555 E(VDW )=1425.678 E(ELEC)=-21724.348 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=17.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17203.077 grad(E)=0.431 E(BOND)=551.882 E(ANGL)=202.370 | | E(DIHE)=2248.703 E(IMPR)=73.436 E(VDW )=1425.641 E(ELEC)=-21724.182 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=17.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.416 grad(E)=0.321 E(BOND)=551.924 E(ANGL)=202.285 | | E(DIHE)=2248.726 E(IMPR)=73.482 E(VDW )=1425.813 E(ELEC)=-21724.727 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=17.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17203.437 grad(E)=0.401 E(BOND)=551.962 E(ANGL)=202.274 | | E(DIHE)=2248.734 E(IMPR)=73.538 E(VDW )=1425.869 E(ELEC)=-21724.898 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=17.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17203.662 grad(E)=0.604 E(BOND)=551.940 E(ANGL)=202.314 | | E(DIHE)=2248.768 E(IMPR)=73.572 E(VDW )=1426.040 E(ELEC)=-21725.385 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=17.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17203.680 grad(E)=0.466 E(BOND)=551.933 E(ANGL)=202.298 | | E(DIHE)=2248.760 E(IMPR)=73.518 E(VDW )=1426.002 E(ELEC)=-21725.281 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=17.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.978 grad(E)=0.298 E(BOND)=551.850 E(ANGL)=202.348 | | E(DIHE)=2248.785 E(IMPR)=73.346 E(VDW )=1426.121 E(ELEC)=-21725.535 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=17.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17203.993 grad(E)=0.359 E(BOND)=551.845 E(ANGL)=202.374 | | E(DIHE)=2248.793 E(IMPR)=73.331 E(VDW )=1426.156 E(ELEC)=-21725.607 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=17.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.263 grad(E)=0.283 E(BOND)=551.624 E(ANGL)=202.354 | | E(DIHE)=2248.840 E(IMPR)=73.175 E(VDW )=1426.159 E(ELEC)=-21725.577 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=17.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.327 grad(E)=0.418 E(BOND)=551.490 E(ANGL)=202.365 | | E(DIHE)=2248.879 E(IMPR)=73.125 E(VDW )=1426.165 E(ELEC)=-21725.551 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=17.165 | | 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 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.057 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.167 E(NOE)= 1.396 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.667 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.147 E(NOE)= 1.085 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.686 ========== spectrum 1 restraint 135 ========== set-i-atoms 56 LYS HA set-j-atoms 61 VAL HA R= 3.432 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 224 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.978 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.158 E(NOE)= 1.256 ========== spectrum 1 restraint 578 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.480 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.383 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.153 E(NOE)= 1.163 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.082 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.774 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.134 E(NOE)= 0.896 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 10 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 10 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.162880E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.482 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.481645 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.277 1.329 -0.052 0.666 250.000 ( 89 C | 90 N ) 1.256 1.329 -0.073 1.316 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185726E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 106.012 111.140 -5.128 2.002 250.000 ( 32 N | 32 CA | 32 C ) 116.858 111.140 5.719 2.491 250.000 ( 39 HB | 39 CB | 39 OG1 ) 113.863 108.693 5.170 0.407 50.000 ( 39 C | 40 N | 40 CA ) 126.755 121.654 5.101 1.982 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.790 120.002 -6.211 0.588 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.846 120.002 -5.156 0.405 50.000 ( 56 N | 56 CA | 56 C ) 105.072 111.140 -6.068 2.804 250.000 ( 56 CA | 56 CB | 56 HB2 ) 104.263 109.283 -5.020 0.384 50.000 ( 56 CD | 56 CE | 56 HE2 ) 114.573 108.724 5.849 0.521 50.000 ( 56 HE2 | 56 CE | 56 NZ ) 103.883 108.939 -5.056 0.389 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.360 120.002 -5.641 0.485 50.000 ( 63 N | 63 CA | 63 C ) 105.387 111.140 -5.753 2.520 250.000 ( 88 N | 88 CA | 88 HA ) 102.578 108.051 -5.473 0.456 50.000 ( 88 N | 88 CA | 88 CB ) 115.540 110.476 5.064 1.953 250.000 ( 88 HA | 88 CA | 88 C ) 103.460 108.991 -5.531 0.466 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.444 120.002 -5.557 0.470 50.000 ( 89 N | 89 CA | 89 C ) 104.994 111.140 -6.146 2.876 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.031 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03112 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 171.047 180.000 8.953 2.442 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -170.618 180.000 -9.382 2.682 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.832 180.000 5.168 0.814 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.463 180.000 -6.537 1.302 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -174.066 180.000 -5.934 1.073 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 165.559 180.000 14.441 6.353 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.452 180.000 -6.548 1.306 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.440 180.000 7.560 1.741 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -173.531 180.000 -6.469 1.275 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.141 180.000 -6.859 1.433 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 170.129 180.000 9.871 2.968 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.622 180.000 -6.378 1.239 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.528 180.000 -8.472 2.186 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.604 180.000 5.396 0.887 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.527 180.000 -6.473 1.276 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.703 180.000 -5.297 0.855 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.149 180.000 5.851 1.043 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.222 180.000 6.778 1.399 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 174.424 180.000 5.576 0.947 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 174.690 180.000 5.310 0.859 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.703 180.000 -5.297 0.855 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.253 180.000 6.747 1.387 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.866 180.000 -6.134 1.146 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.467 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46655 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4809 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4809 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 176605 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3556.792 grad(E)=2.612 E(BOND)=52.208 E(ANGL)=161.524 | | E(DIHE)=449.776 E(IMPR)=73.125 E(VDW )=-484.895 E(ELEC)=-3827.730 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=17.165 | | 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 | ------------------------------------------------------------------------------- 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 4809 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_8.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4809 current= 0 HEAP: maximum use= 2330873 current use= 822672 X-PLOR: total CPU time= 886.2400 s X-PLOR: entry time at 09:05:57 28-Dec-04 X-PLOR: exit time at 09:20:44 28-Dec-04