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: 27-Dec-04 00:05:23 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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/7e/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:26-Dec-04 23:41:46 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/7e/analyzed_input/analyzed_12.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 645.28 COOR>REMARK E-NOE_restraints: 28.5735 COOR>REMARK E-CDIH_restraints: 3.08572 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.145041E-02 COOR>REMARK RMS-CDIH_restraints: 0.599344 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 6 13 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:26-Dec-04 23:57:24 created by user: COOR>ATOM 1 HA MET 1 1.741 0.833 -1.846 1.00 0.00 COOR>ATOM 2 CB MET 1 3.565 0.161 -0.945 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:56 $ X-PLOR>!$RCSfile: waterrefine12.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.624000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.406000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.351000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.168000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.274000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -46.817000 X-PLOR>evaluate ($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= 1692(MAXA= 36000) NBOND= 1711(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 109(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1743(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2391(MAXA= 36000) NBOND= 2177(MAXB= 36000) NTHETA= 3302(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1743(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2391(MAXA= 36000) NBOND= 2177(MAXB= 36000) NTHETA= 3302(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1743(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2391(MAXA= 36000) NBOND= 2177(MAXB= 36000) NTHETA= 3302(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1866(MAXA= 36000) NBOND= 1827(MAXB= 36000) NTHETA= 3127(MAXT= 36000) NGRP= 167(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2514(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2061(MAXA= 36000) NBOND= 1957(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 232(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2196(MAXA= 36000) NBOND= 2047(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2844(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2241(MAXA= 36000) NBOND= 2077(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2889(MAXA= 36000) NBOND= 2509(MAXB= 36000) NTHETA= 3468(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3006(MAXA= 36000) NBOND= 2587(MAXB= 36000) NTHETA= 3507(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3012(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3509(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2508(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3156(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2715(MAXA= 36000) NBOND= 2393(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3363(MAXA= 36000) NBOND= 2825(MAXB= 36000) NTHETA= 3626(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3417(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3417(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3153(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3891(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 842(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3348(MAXA= 36000) NBOND= 2815(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4281(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3666(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4314(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3747(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 794(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3978(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4626(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 4215(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5052(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5214(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 4243(MAXT= 36000) NGRP= 1283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4662(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4059(MAXT= 36000) NGRP= 1099(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5310(MAXA= 36000) NBOND= 4123(MAXB= 36000) NTHETA= 4275(MAXT= 36000) NGRP= 1315(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(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= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(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 4707 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/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 3 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 1 atoms have been selected out of 4707 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4707 SELRPN: 2 atoms have been selected out of 4707 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/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4707 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 4707 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4707 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4707 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4707 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3030 atoms have been selected out of 4707 SELRPN: 3030 atoms have been selected out of 4707 SELRPN: 3030 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4707 SELRPN: 1677 atoms have been selected out of 4707 SELRPN: 1677 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9090 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12427 exclusions, 4287 interactions(1-4) and 8140 GB exclusions NBONDS: found 452482 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8169.622 grad(E)=20.578 E(BOND)=491.661 E(ANGL)=251.372 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=849.075 E(ELEC)=-10516.029 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8256.053 grad(E)=19.714 E(BOND)=497.157 E(ANGL)=259.209 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=841.315 E(ELEC)=-10608.032 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8354.592 grad(E)=19.541 E(BOND)=568.441 E(ANGL)=359.007 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=821.306 E(ELEC)=-10857.644 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8492.513 grad(E)=18.958 E(BOND)=672.930 E(ANGL)=295.535 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=804.174 E(ELEC)=-11019.449 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8549.951 grad(E)=19.130 E(BOND)=861.661 E(ANGL)=258.382 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=785.928 E(ELEC)=-11210.220 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8741.593 grad(E)=18.933 E(BOND)=896.415 E(ANGL)=260.620 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=791.975 E(ELEC)=-11444.901 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8870.059 grad(E)=19.887 E(BOND)=1159.953 E(ANGL)=278.733 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=815.147 E(ELEC)=-11878.190 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9198.194 grad(E)=21.201 E(BOND)=1041.116 E(ANGL)=323.250 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=859.428 E(ELEC)=-12176.286 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9198.493 grad(E)=21.354 E(BOND)=1041.152 E(ANGL)=329.800 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=861.611 E(ELEC)=-12185.355 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9528.844 grad(E)=20.412 E(BOND)=1041.362 E(ANGL)=330.031 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=915.589 E(ELEC)=-12570.124 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9534.071 grad(E)=20.025 E(BOND)=1028.331 E(ANGL)=305.821 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=907.221 E(ELEC)=-12529.742 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9671.885 grad(E)=19.222 E(BOND)=822.075 E(ANGL)=286.986 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=899.169 E(ELEC)=-12434.413 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9674.166 grad(E)=19.019 E(BOND)=838.828 E(ANGL)=278.073 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=899.902 E(ELEC)=-12445.267 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9740.063 grad(E)=18.723 E(BOND)=756.546 E(ANGL)=261.287 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=897.219 E(ELEC)=-12409.413 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9754.138 grad(E)=18.906 E(BOND)=714.755 E(ANGL)=264.703 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=895.658 E(ELEC)=-12383.551 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9805.233 grad(E)=19.054 E(BOND)=658.456 E(ANGL)=331.187 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=887.424 E(ELEC)=-12436.598 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9807.101 grad(E)=18.884 E(BOND)=665.649 E(ANGL)=312.607 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=888.563 E(ELEC)=-12428.218 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9887.251 grad(E)=18.796 E(BOND)=624.882 E(ANGL)=308.308 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=884.248 E(ELEC)=-12458.986 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9962.532 grad(E)=19.324 E(BOND)=620.387 E(ANGL)=307.947 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=882.336 E(ELEC)=-12527.500 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10148.109 grad(E)=19.441 E(BOND)=721.847 E(ANGL)=283.223 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=857.248 E(ELEC)=-12764.726 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10155.815 grad(E)=19.790 E(BOND)=764.563 E(ANGL)=294.896 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=854.323 E(ELEC)=-12823.895 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452892 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10201.791 grad(E)=19.933 E(BOND)=1094.081 E(ANGL)=316.807 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=828.626 E(ELEC)=-13195.603 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10267.421 grad(E)=18.759 E(BOND)=912.793 E(ANGL)=265.200 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=836.499 E(ELEC)=-13036.211 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10303.112 grad(E)=18.653 E(BOND)=863.021 E(ANGL)=263.084 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=833.263 E(ELEC)=-13016.779 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10330.848 grad(E)=18.859 E(BOND)=799.648 E(ANGL)=267.047 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=827.693 E(ELEC)=-12979.534 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10375.560 grad(E)=19.236 E(BOND)=754.336 E(ANGL)=309.221 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=834.481 E(ELEC)=-13027.896 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10380.449 grad(E)=18.908 E(BOND)=761.809 E(ANGL)=287.477 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=832.414 E(ELEC)=-13016.447 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10446.283 grad(E)=18.912 E(BOND)=735.812 E(ANGL)=300.441 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=849.792 E(ELEC)=-13086.625 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10454.799 grad(E)=19.134 E(BOND)=738.515 E(ANGL)=315.118 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=862.285 E(ELEC)=-13125.015 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10497.004 grad(E)=19.120 E(BOND)=704.862 E(ANGL)=278.430 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=875.181 E(ELEC)=-13109.775 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10505.600 grad(E)=18.741 E(BOND)=711.463 E(ANGL)=271.933 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=870.950 E(ELEC)=-13114.244 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10542.415 grad(E)=18.659 E(BOND)=718.749 E(ANGL)=268.281 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=874.879 E(ELEC)=-13158.622 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-10606.978 grad(E)=19.151 E(BOND)=808.851 E(ANGL)=290.921 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=900.893 E(ELEC)=-13361.941 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10648.412 grad(E)=19.589 E(BOND)=969.505 E(ANGL)=303.899 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=939.671 E(ELEC)=-13615.785 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10673.425 grad(E)=18.908 E(BOND)=889.428 E(ANGL)=277.919 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=921.165 E(ELEC)=-13516.235 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10748.235 grad(E)=18.707 E(BOND)=813.837 E(ANGL)=266.207 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=934.805 E(ELEC)=-13517.382 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453240 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-10777.058 grad(E)=18.968 E(BOND)=767.192 E(ANGL)=267.610 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=952.224 E(ELEC)=-13518.382 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-10743.040 grad(E)=20.426 E(BOND)=774.851 E(ANGL)=395.968 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=985.886 E(ELEC)=-13654.043 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10824.466 grad(E)=18.789 E(BOND)=751.018 E(ANGL)=283.911 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=965.845 E(ELEC)=-13579.539 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10862.050 grad(E)=18.649 E(BOND)=702.093 E(ANGL)=283.208 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=954.995 E(ELEC)=-13556.644 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- 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 4707 X-PLOR> vector do (refx=x) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1859 atoms have been selected out of 4707 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4707 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4707 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4707 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4707 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4707 SELRPN: 0 atoms have been selected out of 4707 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14121 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12427 exclusions, 4287 interactions(1-4) and 8140 GB exclusions NBONDS: found 453276 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 =-10862.050 grad(E)=18.649 E(BOND)=702.093 E(ANGL)=283.208 | | E(DIHE)=722.127 E(IMPR)=0.512 E(VDW )=954.995 E(ELEC)=-13556.644 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=28.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10859.537 grad(E)=18.289 E(BOND)=686.569 E(ANGL)=281.901 | | E(DIHE)=722.087 E(IMPR)=21.502 E(VDW )=953.709 E(ELEC)=-13556.897 | | E(HARM)=0.001 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=28.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.169 grad(E)=18.572 E(BOND)=698.628 E(ANGL)=282.917 | | E(DIHE)=722.118 E(IMPR)=0.513 E(VDW )=954.710 E(ELEC)=-13556.700 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=28.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.373 grad(E)=18.437 E(BOND)=692.574 E(ANGL)=282.408 | | E(DIHE)=722.103 E(IMPR)=0.514 E(VDW )=954.210 E(ELEC)=-13556.798 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10855.979 grad(E)=18.357 E(BOND)=689.565 E(ANGL)=282.154 | | E(DIHE)=722.095 E(IMPR)=21.490 E(VDW )=953.959 E(ELEC)=-13556.848 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=28.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.561 grad(E)=18.421 E(BOND)=692.445 E(ANGL)=282.397 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.199 E(ELEC)=-13556.801 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.374 grad(E)=18.437 E(BOND)=692.574 E(ANGL)=282.408 | | E(DIHE)=722.103 E(IMPR)=0.514 E(VDW )=954.210 E(ELEC)=-13556.798 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.450 grad(E)=18.435 E(BOND)=692.509 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.523 grad(E)=18.422 E(BOND)=692.477 E(ANGL)=282.400 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.202 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.450 grad(E)=18.435 E(BOND)=692.509 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.504 grad(E)=18.422 E(BOND)=692.493 E(ANGL)=282.401 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.203 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.450 grad(E)=18.435 E(BOND)=692.509 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.495 grad(E)=18.422 E(BOND)=692.501 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.450 grad(E)=18.435 E(BOND)=692.509 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.455 grad(E)=18.435 E(BOND)=692.505 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.457 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.457 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.457 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.503 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.422 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.435 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14121 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10870.697 grad(E)=18.078 E(BOND)=677.191 E(ANGL)=281.105 | | E(DIHE)=722.063 E(IMPR)=21.540 E(VDW )=952.913 E(ELEC)=-13557.058 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10856.500 grad(E)=18.348 E(BOND)=689.130 E(ANGL)=282.117 | | E(DIHE)=722.094 E(IMPR)=21.492 E(VDW )=953.921 E(ELEC)=-13556.856 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=28.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.686 grad(E)=18.419 E(BOND)=692.340 E(ANGL)=282.388 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.190 E(ELEC)=-13556.802 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.494 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10852.493 grad(E)=18.423 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=21.479 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4707 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4707 atoms have been selected out of 4707 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1859 atoms have been selected out of 4707 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.45329 -8.47556 -27.99916 velocity [A/ps] : 0.01183 -0.01231 -0.01479 ang. mom. [amu A/ps] :-103780.05464 41517.86900 77008.59208 kin. ener. [Kcal/mol] : 0.14351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.45329 -8.47556 -27.99916 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)=-9492.995 E(kin)=1380.464 temperature=98.390 | | Etotal =-10873.458 grad(E)=18.436 E(BOND)=692.502 E(ANGL)=282.402 | | E(DIHE)=722.102 E(IMPR)=0.514 E(VDW )=954.204 E(ELEC)=-13556.800 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=28.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9696.859 E(kin)=1498.778 temperature=106.822 | | Etotal =-11195.637 grad(E)=15.514 E(BOND)=683.396 E(ANGL)=470.196 | | E(DIHE)=697.223 E(IMPR)=79.923 E(VDW )=580.209 E(ELEC)=-14301.434 | | E(HARM)=575.850 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=14.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9502.181 E(kin)=1458.033 temperature=103.918 | | Etotal =-10960.214 grad(E)=16.844 E(BOND)=685.582 E(ANGL)=401.591 | | E(DIHE)=702.174 E(IMPR)=86.884 E(VDW )=615.152 E(ELEC)=-13980.048 | | E(HARM)=513.018 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=11.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.631 E(kin)=84.630 temperature=6.032 | | Etotal =130.272 grad(E)=1.459 E(BOND)=69.069 E(ANGL)=42.602 | | E(DIHE)=8.692 E(IMPR)=18.528 E(VDW )=105.186 E(ELEC)=203.896 | | E(HARM)=226.462 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=5.240 | | 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 453579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10018.997 E(kin)=1412.238 temperature=100.654 | | Etotal =-11431.234 grad(E)=16.306 E(BOND)=677.296 E(ANGL)=450.200 | | E(DIHE)=683.627 E(IMPR)=109.915 E(VDW )=643.446 E(ELEC)=-14614.958 | | E(HARM)=598.771 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=15.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9878.050 E(kin)=1456.501 temperature=103.809 | | Etotal =-11334.551 grad(E)=15.800 E(BOND)=661.718 E(ANGL)=444.533 | | E(DIHE)=690.447 E(IMPR)=98.985 E(VDW )=628.689 E(ELEC)=-14498.012 | | E(HARM)=620.634 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=14.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.767 E(kin)=64.720 temperature=4.613 | | Etotal =95.275 grad(E)=1.164 E(BOND)=61.855 E(ANGL)=33.792 | | E(DIHE)=2.808 E(IMPR)=9.489 E(VDW )=37.690 E(ELEC)=86.024 | | E(HARM)=17.061 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9690.115 E(kin)=1457.267 temperature=103.864 | | Etotal =-11147.382 grad(E)=16.322 E(BOND)=673.650 E(ANGL)=423.062 | | E(DIHE)=696.311 E(IMPR)=92.934 E(VDW )=621.920 E(ELEC)=-14239.030 | | E(HARM)=566.826 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=13.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.159 E(kin)=75.340 temperature=5.370 | | Etotal =219.217 grad(E)=1.419 E(BOND)=66.638 E(ANGL)=44.039 | | E(DIHE)=8.724 E(IMPR)=15.914 E(VDW )=79.298 E(ELEC)=302.586 | | E(HARM)=169.361 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=4.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10077.001 E(kin)=1456.939 temperature=103.840 | | Etotal =-11533.940 grad(E)=14.888 E(BOND)=589.275 E(ANGL)=398.684 | | E(DIHE)=693.109 E(IMPR)=108.235 E(VDW )=591.357 E(ELEC)=-14488.782 | | E(HARM)=561.905 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=10.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10061.610 E(kin)=1412.747 temperature=100.691 | | Etotal =-11474.357 grad(E)=15.295 E(BOND)=632.414 E(ANGL)=426.995 | | E(DIHE)=691.072 E(IMPR)=115.630 E(VDW )=612.798 E(ELEC)=-14525.683 | | E(HARM)=557.107 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=11.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.322 E(kin)=48.720 temperature=3.472 | | Etotal =48.824 grad(E)=0.942 E(BOND)=54.881 E(ANGL)=29.178 | | E(DIHE)=3.264 E(IMPR)=12.027 E(VDW )=16.323 E(ELEC)=44.818 | | E(HARM)=16.006 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9813.947 E(kin)=1442.427 temperature=102.806 | | Etotal =-11256.374 grad(E)=15.979 E(BOND)=659.905 E(ANGL)=424.373 | | E(DIHE)=694.564 E(IMPR)=100.500 E(VDW )=618.880 E(ELEC)=-14334.581 | | E(HARM)=563.587 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=12.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.983 E(kin)=70.822 temperature=5.048 | | Etotal =237.887 grad(E)=1.369 E(BOND)=65.896 E(ANGL)=39.751 | | E(DIHE)=7.771 E(IMPR)=18.208 E(VDW )=65.570 E(ELEC)=282.787 | | E(HARM)=138.667 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=3.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10128.056 E(kin)=1369.200 temperature=97.587 | | Etotal =-11497.256 grad(E)=15.316 E(BOND)=628.959 E(ANGL)=422.708 | | E(DIHE)=704.860 E(IMPR)=90.380 E(VDW )=582.478 E(ELEC)=-14517.140 | | E(HARM)=571.023 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=15.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10115.265 E(kin)=1410.771 temperature=100.550 | | Etotal =-11526.036 grad(E)=15.109 E(BOND)=618.078 E(ANGL)=390.061 | | E(DIHE)=700.766 E(IMPR)=101.992 E(VDW )=595.223 E(ELEC)=-14500.119 | | E(HARM)=553.019 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=11.303 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.213 E(kin)=41.038 temperature=2.925 | | Etotal =38.773 grad(E)=0.754 E(BOND)=55.911 E(ANGL)=21.395 | | E(DIHE)=3.701 E(IMPR)=8.019 E(VDW )=14.355 E(ELEC)=37.162 | | E(HARM)=10.888 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=1.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9889.276 E(kin)=1434.513 temperature=102.242 | | Etotal =-11323.789 grad(E)=15.762 E(BOND)=649.448 E(ANGL)=415.795 | | E(DIHE)=696.115 E(IMPR)=100.873 E(VDW )=612.965 E(ELEC)=-14375.965 | | E(HARM)=560.945 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=12.303 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.925 E(kin)=66.111 temperature=4.712 | | Etotal =237.599 grad(E)=1.300 E(BOND)=66.077 E(ANGL)=38.991 | | E(DIHE)=7.478 E(IMPR)=16.283 E(VDW )=58.146 E(ELEC)=255.851 | | E(HARM)=120.300 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=3.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.45064 -8.47824 -27.99441 velocity [A/ps] : 0.00935 -0.01010 0.01645 ang. mom. [amu A/ps] : 119556.35799 -90289.95026 -38048.58994 kin. ener. [Kcal/mol] : 0.12941 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: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1859 atoms have been selected out of 4707 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.45064 -8.47824 -27.99441 velocity [A/ps] : 0.04121 0.00103 0.01804 ang. mom. [amu A/ps] : 176518.08351 13331.65925-220816.16808 kin. ener. [Kcal/mol] : 0.56950 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.45064 -8.47824 -27.99441 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)=-9221.622 E(kin)=2846.657 temperature=202.890 | | Etotal =-12068.279 grad(E)=15.134 E(BOND)=628.959 E(ANGL)=422.708 | | E(DIHE)=704.860 E(IMPR)=90.380 E(VDW )=582.478 E(ELEC)=-14517.140 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=15.778 | | 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 454313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7516.183 E(kin)=2619.842 temperature=186.724 | | Etotal =-10136.025 grad(E)=23.947 E(BOND)=1257.576 E(ANGL)=812.017 | | E(DIHE)=693.870 E(IMPR)=122.245 E(VDW )=508.609 E(ELEC)=-14482.986 | | E(HARM)=935.669 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=13.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8179.881 E(kin)=2528.322 temperature=180.201 | | Etotal =-10708.203 grad(E)=21.463 E(BOND)=1005.828 E(ANGL)=680.537 | | E(DIHE)=695.742 E(IMPR)=112.041 E(VDW )=555.895 E(ELEC)=-14522.209 | | E(HARM)=746.771 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=13.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=555.659 E(kin)=187.161 temperature=13.340 | | Etotal =469.840 grad(E)=2.067 E(BOND)=116.156 E(ANGL)=92.543 | | E(DIHE)=4.777 E(IMPR)=9.862 E(VDW )=33.799 E(ELEC)=61.785 | | E(HARM)=337.068 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7646.840 E(kin)=2734.560 temperature=194.900 | | Etotal =-10381.400 grad(E)=24.132 E(BOND)=1115.839 E(ANGL)=841.374 | | E(DIHE)=681.396 E(IMPR)=122.911 E(VDW )=633.649 E(ELEC)=-14679.973 | | E(HARM)=879.748 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=17.400 | | 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)=-7563.449 E(kin)=2832.758 temperature=201.899 | | Etotal =-10396.208 grad(E)=22.797 E(BOND)=1097.771 E(ANGL)=753.633 | | E(DIHE)=688.926 E(IMPR)=122.212 E(VDW )=571.085 E(ELEC)=-14528.964 | | E(HARM)=877.171 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=15.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.147 E(kin)=126.257 temperature=8.999 | | Etotal =129.870 grad(E)=1.317 E(BOND)=101.155 E(ANGL)=65.710 | | E(DIHE)=4.649 E(IMPR)=2.880 E(VDW )=37.845 E(ELEC)=80.388 | | E(HARM)=10.910 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=2.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7871.665 E(kin)=2680.540 temperature=191.050 | | Etotal =-10552.205 grad(E)=22.130 E(BOND)=1051.799 E(ANGL)=717.085 | | E(DIHE)=692.334 E(IMPR)=117.127 E(VDW )=563.490 E(ELEC)=-14525.587 | | E(HARM)=811.971 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=14.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=500.440 E(kin)=220.580 temperature=15.721 | | Etotal =378.343 grad(E)=1.857 E(BOND)=118.219 E(ANGL)=88.186 | | E(DIHE)=5.816 E(IMPR)=8.868 E(VDW )=36.674 E(ELEC)=71.772 | | E(HARM)=247.221 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7607.962 E(kin)=2879.591 temperature=205.237 | | Etotal =-10487.552 grad(E)=21.593 E(BOND)=1009.408 E(ANGL)=736.942 | | E(DIHE)=688.751 E(IMPR)=119.906 E(VDW )=517.786 E(ELEC)=-14432.623 | | E(HARM)=850.214 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=18.632 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7657.560 E(kin)=2801.683 temperature=199.684 | | Etotal =-10459.243 grad(E)=22.511 E(BOND)=1074.724 E(ANGL)=758.534 | | E(DIHE)=685.502 E(IMPR)=114.225 E(VDW )=568.966 E(ELEC)=-14516.903 | | E(HARM)=834.462 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=16.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.089 E(kin)=107.258 temperature=7.645 | | Etotal =107.551 grad(E)=1.085 E(BOND)=83.806 E(ANGL)=52.594 | | E(DIHE)=1.925 E(IMPR)=4.150 E(VDW )=28.400 E(ELEC)=58.715 | | E(HARM)=17.397 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=2.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7800.297 E(kin)=2720.921 temperature=193.928 | | Etotal =-10521.218 grad(E)=22.257 E(BOND)=1059.441 E(ANGL)=730.902 | | E(DIHE)=690.057 E(IMPR)=116.160 E(VDW )=565.315 E(ELEC)=-14522.692 | | E(HARM)=819.468 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=14.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=421.247 E(kin)=198.829 temperature=14.171 | | Etotal =318.127 grad(E)=1.650 E(BOND)=108.513 E(ANGL)=80.550 | | E(DIHE)=5.845 E(IMPR)=7.748 E(VDW )=34.237 E(ELEC)=67.824 | | E(HARM)=202.383 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7630.649 E(kin)=2744.026 temperature=195.575 | | Etotal =-10374.675 grad(E)=22.702 E(BOND)=1118.334 E(ANGL)=715.685 | | E(DIHE)=704.909 E(IMPR)=117.628 E(VDW )=611.060 E(ELEC)=-14403.906 | | E(HARM)=736.971 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=19.109 | | 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)=-7607.949 E(kin)=2809.139 temperature=200.216 | | Etotal =-10417.088 grad(E)=22.587 E(BOND)=1066.365 E(ANGL)=742.744 | | E(DIHE)=693.891 E(IMPR)=116.411 E(VDW )=547.873 E(ELEC)=-14453.542 | | E(HARM)=848.808 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=15.146 | | 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)=15.333 E(kin)=76.544 temperature=5.456 | | Etotal =74.489 grad(E)=0.796 E(BOND)=86.514 E(ANGL)=35.811 | | E(DIHE)=3.589 E(IMPR)=2.606 E(VDW )=26.626 E(ELEC)=54.728 | | E(HARM)=46.682 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7752.210 E(kin)=2742.976 temperature=195.500 | | Etotal =-10495.186 grad(E)=22.340 E(BOND)=1061.172 E(ANGL)=733.862 | | E(DIHE)=691.015 E(IMPR)=116.223 E(VDW )=560.955 E(ELEC)=-14505.405 | | E(HARM)=826.803 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=14.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=374.276 E(kin)=180.482 temperature=12.863 | | Etotal =281.645 grad(E)=1.491 E(BOND)=103.496 E(ANGL)=72.202 | | E(DIHE)=5.621 E(IMPR)=6.837 E(VDW )=33.368 E(ELEC)=71.382 | | E(HARM)=177.272 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44969 -8.48098 -27.99832 velocity [A/ps] : -0.03936 -0.01881 -0.00951 ang. mom. [amu A/ps] : 192117.84713 -92167.17465 238074.81077 kin. ener. [Kcal/mol] : 0.56069 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: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1859 atoms have been selected out of 4707 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44969 -8.48098 -27.99832 velocity [A/ps] : -0.00720 -0.01033 -0.00177 ang. mom. [amu A/ps] : 159358.73221-127768.36651-107565.69141 kin. ener. [Kcal/mol] : 0.04546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44969 -8.48098 -27.99832 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)=-6795.288 E(kin)=4316.358 temperature=307.640 | | Etotal =-11111.646 grad(E)=22.336 E(BOND)=1118.334 E(ANGL)=715.685 | | E(DIHE)=704.909 E(IMPR)=117.628 E(VDW )=611.060 E(ELEC)=-14403.906 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=19.109 | | 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 454712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4797.145 E(kin)=4106.627 temperature=292.692 | | Etotal =-8903.771 grad(E)=29.236 E(BOND)=1678.648 E(ANGL)=1164.470 | | E(DIHE)=703.022 E(IMPR)=146.962 E(VDW )=494.307 E(ELEC)=-14360.678 | | E(HARM)=1244.055 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=19.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5612.417 E(kin)=3882.042 temperature=276.685 | | Etotal =-9494.458 grad(E)=27.513 E(BOND)=1478.833 E(ANGL)=1015.315 | | E(DIHE)=696.677 E(IMPR)=127.288 E(VDW )=586.410 E(ELEC)=-14429.585 | | E(HARM)=1009.233 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=15.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=689.406 E(kin)=206.253 temperature=14.700 | | Etotal =605.725 grad(E)=1.744 E(BOND)=124.167 E(ANGL)=109.852 | | E(DIHE)=2.862 E(IMPR)=9.571 E(VDW )=52.315 E(ELEC)=86.583 | | E(HARM)=442.110 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4880.599 E(kin)=4085.705 temperature=291.200 | | Etotal =-8966.304 grad(E)=30.036 E(BOND)=1677.651 E(ANGL)=1219.221 | | E(DIHE)=683.550 E(IMPR)=138.174 E(VDW )=663.149 E(ELEC)=-14586.136 | | E(HARM)=1206.308 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=25.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4827.943 E(kin)=4223.902 temperature=301.050 | | Etotal =-9051.845 grad(E)=28.909 E(BOND)=1602.439 E(ANGL)=1131.990 | | E(DIHE)=693.485 E(IMPR)=139.877 E(VDW )=546.058 E(ELEC)=-14369.928 | | E(HARM)=1176.426 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=19.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.615 E(kin)=97.479 temperature=6.948 | | Etotal =100.510 grad(E)=0.968 E(BOND)=79.456 E(ANGL)=64.646 | | E(DIHE)=6.211 E(IMPR)=4.914 E(VDW )=44.246 E(ELEC)=90.690 | | E(HARM)=13.276 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=2.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5220.180 E(kin)=4052.972 temperature=288.867 | | Etotal =-9273.151 grad(E)=28.211 E(BOND)=1540.636 E(ANGL)=1073.653 | | E(DIHE)=695.081 E(IMPR)=133.582 E(VDW )=566.234 E(ELEC)=-14399.757 | | E(HARM)=1092.829 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=17.518 | | 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 100 steps ----------------------- | E(kin)+E(total)=626.143 E(kin)=235.028 temperature=16.751 | | Etotal =487.318 grad(E)=1.574 E(BOND)=121.182 E(ANGL)=107.362 | | E(DIHE)=5.093 E(IMPR)=9.874 E(VDW )=52.482 E(ELEC)=93.543 | | E(HARM)=323.740 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4817.095 E(kin)=4259.792 temperature=303.608 | | Etotal =-9076.887 grad(E)=28.261 E(BOND)=1525.457 E(ANGL)=1117.835 | | E(DIHE)=688.269 E(IMPR)=130.078 E(VDW )=559.604 E(ELEC)=-14235.269 | | E(HARM)=1101.640 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=27.750 | | 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)=-4879.107 E(kin)=4200.646 temperature=299.393 | | Etotal =-9079.753 grad(E)=28.781 E(BOND)=1584.818 E(ANGL)=1099.705 | | E(DIHE)=681.298 E(IMPR)=126.980 E(VDW )=600.761 E(ELEC)=-14332.591 | | E(HARM)=1131.901 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=19.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.669 E(kin)=76.924 temperature=5.483 | | Etotal =82.223 grad(E)=0.763 E(BOND)=63.882 E(ANGL)=56.042 | | E(DIHE)=3.340 E(IMPR)=4.478 E(VDW )=53.398 E(ELEC)=109.860 | | E(HARM)=28.651 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5106.489 E(kin)=4102.197 temperature=292.376 | | Etotal =-9208.685 grad(E)=28.401 E(BOND)=1555.363 E(ANGL)=1082.337 | | E(DIHE)=690.487 E(IMPR)=131.382 E(VDW )=577.743 E(ELEC)=-14377.368 | | E(HARM)=1105.853 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=18.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=536.104 E(kin)=208.912 temperature=14.890 | | Etotal =410.956 grad(E)=1.385 E(BOND)=107.629 E(ANGL)=94.245 | | E(DIHE)=7.951 E(IMPR)=9.021 E(VDW )=55.241 E(ELEC)=104.207 | | E(HARM)=265.489 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=4.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4996.003 E(kin)=4287.868 temperature=305.609 | | Etotal =-9283.871 grad(E)=27.942 E(BOND)=1530.728 E(ANGL)=1048.749 | | E(DIHE)=701.935 E(IMPR)=123.798 E(VDW )=603.664 E(ELEC)=-14339.482 | | E(HARM)=1019.013 E(CDIH)=7.592 E(NCS )=0.000 E(NOE )=20.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4897.959 E(kin)=4240.850 temperature=302.258 | | Etotal =-9138.809 grad(E)=28.765 E(BOND)=1576.715 E(ANGL)=1078.811 | | E(DIHE)=692.222 E(IMPR)=133.048 E(VDW )=548.578 E(ELEC)=-14321.010 | | E(HARM)=1127.214 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=17.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.170 E(kin)=56.645 temperature=4.037 | | Etotal =78.128 grad(E)=0.612 E(BOND)=69.028 E(ANGL)=39.124 | | E(DIHE)=5.638 E(IMPR)=5.241 E(VDW )=26.277 E(ELEC)=69.640 | | E(HARM)=46.699 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5054.356 E(kin)=4136.860 temperature=294.846 | | Etotal =-9191.216 grad(E)=28.492 E(BOND)=1560.701 E(ANGL)=1081.455 | | E(DIHE)=690.921 E(IMPR)=131.798 E(VDW )=570.452 E(ELEC)=-14363.278 | | E(HARM)=1111.194 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=17.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=473.644 E(kin)=192.717 temperature=13.736 | | Etotal =359.312 grad(E)=1.248 E(BOND)=99.824 E(ANGL)=83.944 | | E(DIHE)=7.479 E(IMPR)=8.271 E(VDW )=51.194 E(ELEC)=99.761 | | E(HARM)=231.288 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.328 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44718 -8.48431 -27.99915 velocity [A/ps] : 0.02501 -0.01250 -0.01820 ang. mom. [amu A/ps] : 65463.41316 -27149.74162 114212.48715 kin. ener. [Kcal/mol] : 0.31300 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: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1859 atoms have been selected out of 4707 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44718 -8.48431 -27.99915 velocity [A/ps] : 0.01565 0.02047 0.00623 ang. mom. [amu A/ps] : 146240.76483 -15750.45069 88833.68582 kin. ener. [Kcal/mol] : 0.19768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44718 -8.48431 -27.99915 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)=-4817.809 E(kin)=5485.075 temperature=390.938 | | Etotal =-10302.884 grad(E)=27.503 E(BOND)=1530.728 E(ANGL)=1048.749 | | E(DIHE)=701.935 E(IMPR)=123.798 E(VDW )=603.664 E(ELEC)=-14339.482 | | E(HARM)=0.000 E(CDIH)=7.592 E(NCS )=0.000 E(NOE )=20.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2057.974 E(kin)=5459.345 temperature=389.104 | | Etotal =-7517.319 grad(E)=34.254 E(BOND)=2127.842 E(ANGL)=1511.843 | | E(DIHE)=680.870 E(IMPR)=166.412 E(VDW )=460.912 E(ELEC)=-14070.371 | | E(HARM)=1567.257 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=29.632 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3196.217 E(kin)=5162.467 temperature=367.944 | | Etotal =-8358.684 grad(E)=32.161 E(BOND)=1899.165 E(ANGL)=1337.882 | | E(DIHE)=690.372 E(IMPR)=145.516 E(VDW )=573.658 E(ELEC)=-14247.679 | | E(HARM)=1211.765 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=21.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=915.620 E(kin)=236.541 temperature=16.859 | | Etotal =796.144 grad(E)=1.792 E(BOND)=153.943 E(ANGL)=119.912 | | E(DIHE)=4.722 E(IMPR)=14.167 E(VDW )=72.650 E(ELEC)=113.396 | | E(HARM)=535.150 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=3.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2028.870 E(kin)=5566.466 temperature=396.739 | | Etotal =-7595.335 grad(E)=34.950 E(BOND)=2185.211 E(ANGL)=1573.712 | | E(DIHE)=685.236 E(IMPR)=152.420 E(VDW )=619.140 E(ELEC)=-14357.920 | | E(HARM)=1514.917 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=20.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1994.271 E(kin)=5610.642 temperature=399.887 | | Etotal =-7604.912 grad(E)=34.062 E(BOND)=2100.374 E(ANGL)=1475.193 | | E(DIHE)=677.515 E(IMPR)=156.503 E(VDW )=554.742 E(ELEC)=-14089.947 | | E(HARM)=1488.363 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=22.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.833 E(kin)=76.133 temperature=5.426 | | Etotal =74.225 grad(E)=0.567 E(BOND)=65.714 E(ANGL)=53.745 | | E(DIHE)=3.750 E(IMPR)=5.431 E(VDW )=56.113 E(ELEC)=109.337 | | E(HARM)=23.957 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2595.244 E(kin)=5386.554 temperature=383.916 | | Etotal =-7981.798 grad(E)=33.111 E(BOND)=1999.770 E(ANGL)=1406.538 | | E(DIHE)=683.944 E(IMPR)=151.010 E(VDW )=564.200 E(ELEC)=-14168.813 | | E(HARM)=1350.064 E(CDIH)=9.560 E(NCS )=0.000 E(NOE )=21.930 | | 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)=883.485 E(kin)=284.762 temperature=20.296 | | Etotal =679.500 grad(E)=1.634 E(BOND)=155.338 E(ANGL)=115.530 | | E(DIHE)=7.714 E(IMPR)=12.053 E(VDW )=65.596 E(ELEC)=136.479 | | E(HARM)=403.245 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=4.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2167.344 E(kin)=5558.727 temperature=396.187 | | Etotal =-7726.071 grad(E)=33.783 E(BOND)=2037.143 E(ANGL)=1488.471 | | E(DIHE)=691.422 E(IMPR)=144.735 E(VDW )=591.732 E(ELEC)=-14140.871 | | E(HARM)=1424.153 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=30.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.387 E(kin)=5633.312 temperature=401.503 | | Etotal =-7798.698 grad(E)=33.800 E(BOND)=2069.647 E(ANGL)=1448.002 | | E(DIHE)=686.246 E(IMPR)=144.305 E(VDW )=605.588 E(ELEC)=-14228.516 | | E(HARM)=1447.399 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=21.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.591 E(kin)=72.932 temperature=5.198 | | Etotal =65.964 grad(E)=0.547 E(BOND)=64.816 E(ANGL)=48.172 | | E(DIHE)=3.653 E(IMPR)=5.655 E(VDW )=9.640 E(ELEC)=46.329 | | E(HARM)=34.161 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=5.205 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2451.958 E(kin)=5468.807 temperature=389.778 | | Etotal =-7920.765 grad(E)=33.341 E(BOND)=2023.062 E(ANGL)=1420.359 | | E(DIHE)=684.711 E(IMPR)=148.775 E(VDW )=577.996 E(ELEC)=-14188.714 | | E(HARM)=1382.509 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=21.768 | | 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 150 steps ----------------------- | E(kin)+E(total)=749.875 E(kin)=263.369 temperature=18.771 | | Etotal =562.774 grad(E)=1.409 E(BOND)=136.279 E(ANGL)=100.268 | | E(DIHE)=6.730 E(IMPR)=10.840 E(VDW )=57.273 E(ELEC)=118.005 | | E(HARM)=333.014 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2154.421 E(kin)=5756.671 temperature=410.295 | | Etotal =-7911.092 grad(E)=33.349 E(BOND)=1986.590 E(ANGL)=1334.143 | | E(DIHE)=703.179 E(IMPR)=127.312 E(VDW )=617.111 E(ELEC)=-14025.080 | | E(HARM)=1309.495 E(CDIH)=10.817 E(NCS )=0.000 E(NOE )=25.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.741 E(kin)=5615.624 temperature=400.242 | | Etotal =-7735.365 grad(E)=33.838 E(BOND)=2067.230 E(ANGL)=1427.242 | | E(DIHE)=691.286 E(IMPR)=142.382 E(VDW )=538.651 E(ELEC)=-14044.180 | | E(HARM)=1412.058 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=22.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.216 E(kin)=60.415 temperature=4.306 | | Etotal =66.152 grad(E)=0.458 E(BOND)=54.103 E(ANGL)=40.195 | | E(DIHE)=4.008 E(IMPR)=4.963 E(VDW )=31.225 E(ELEC)=45.535 | | E(HARM)=41.239 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2368.904 E(kin)=5505.511 temperature=392.394 | | Etotal =-7874.415 grad(E)=33.465 E(BOND)=2034.104 E(ANGL)=1422.080 | | E(DIHE)=686.355 E(IMPR)=147.177 E(VDW )=568.160 E(ELEC)=-14152.581 | | E(HARM)=1389.896 E(CDIH)=8.526 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=665.303 E(kin)=238.698 temperature=17.013 | | Etotal =495.050 grad(E)=1.260 E(BOND)=122.583 E(ANGL)=89.180 | | E(DIHE)=6.789 E(IMPR)=10.097 E(VDW )=54.719 E(ELEC)=121.980 | | E(HARM)=289.418 E(CDIH)=2.815 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44978 -8.48560 -27.99718 velocity [A/ps] : 0.02260 -0.01666 0.00784 ang. mom. [amu A/ps] : 134633.45541-260467.37662 42586.82303 kin. ener. [Kcal/mol] : 0.23897 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: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1859 atoms have been selected out of 4707 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44978 -8.48560 -27.99718 velocity [A/ps] : 0.00593 -0.00076 -0.00972 ang. mom. [amu A/ps] : 59793.29834-236364.12446-139938.00829 kin. ener. [Kcal/mol] : 0.03666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44978 -8.48560 -27.99718 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)=-2088.242 E(kin)=7132.345 temperature=508.343 | | Etotal =-9220.587 grad(E)=32.840 E(BOND)=1986.590 E(ANGL)=1334.143 | | E(DIHE)=703.179 E(IMPR)=127.312 E(VDW )=617.111 E(ELEC)=-14025.080 | | E(HARM)=0.000 E(CDIH)=10.817 E(NCS )=0.000 E(NOE )=25.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=833.367 E(kin)=6788.049 temperature=483.805 | | Etotal =-5954.683 grad(E)=39.049 E(BOND)=2649.058 E(ANGL)=1873.474 | | E(DIHE)=683.242 E(IMPR)=173.575 E(VDW )=438.585 E(ELEC)=-13749.398 | | E(HARM)=1937.735 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=27.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-482.900 E(kin)=6531.213 temperature=465.499 | | Etotal =-7014.113 grad(E)=36.821 E(BOND)=2374.267 E(ANGL)=1700.457 | | E(DIHE)=691.517 E(IMPR)=153.822 E(VDW )=554.676 E(ELEC)=-13940.058 | | E(HARM)=1419.232 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=21.995 | | 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)=992.796 E(kin)=236.744 temperature=16.873 | | Etotal =919.770 grad(E)=1.608 E(BOND)=156.797 E(ANGL)=141.978 | | E(DIHE)=8.478 E(IMPR)=16.942 E(VDW )=108.103 E(ELEC)=127.523 | | E(HARM)=644.716 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=696.792 E(kin)=6970.061 temperature=496.777 | | Etotal =-6273.269 grad(E)=39.086 E(BOND)=2600.879 E(ANGL)=1950.926 | | E(DIHE)=674.274 E(IMPR)=181.802 E(VDW )=542.505 E(ELEC)=-13995.548 | | E(HARM)=1732.559 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=19.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=777.766 E(kin)=7043.683 temperature=502.024 | | Etotal =-6265.916 grad(E)=38.581 E(BOND)=2580.578 E(ANGL)=1840.123 | | E(DIHE)=680.142 E(IMPR)=170.101 E(VDW )=482.323 E(ELEC)=-13794.827 | | E(HARM)=1740.132 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=21.648 | | 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 50 steps ----------------------- | E(kin)+E(total)=69.676 E(kin)=84.396 temperature=6.015 | | Etotal =105.186 grad(E)=0.599 E(BOND)=79.760 E(ANGL)=65.291 | | E(DIHE)=3.347 E(IMPR)=6.103 E(VDW )=27.907 E(ELEC)=79.872 | | E(HARM)=62.455 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=8.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=147.433 E(kin)=6787.448 temperature=483.762 | | Etotal =-6640.015 grad(E)=37.701 E(BOND)=2477.423 E(ANGL)=1770.290 | | E(DIHE)=685.829 E(IMPR)=161.961 E(VDW )=518.500 E(ELEC)=-13867.442 | | E(HARM)=1579.682 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=21.821 | | 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 100 steps ----------------------- | E(kin)+E(total)=944.759 E(kin)=311.836 temperature=22.225 | | Etotal =753.970 grad(E)=1.499 E(BOND)=161.600 E(ANGL)=130.717 | | E(DIHE)=8.596 E(IMPR)=15.113 E(VDW )=86.841 E(ELEC)=128.817 | | E(HARM)=485.308 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=6.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=761.893 E(kin)=7024.830 temperature=500.681 | | Etotal =-6262.937 grad(E)=38.409 E(BOND)=2533.920 E(ANGL)=1800.913 | | E(DIHE)=680.681 E(IMPR)=178.170 E(VDW )=542.320 E(ELEC)=-13780.459 | | E(HARM)=1747.649 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=25.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=666.638 E(kin)=7003.741 temperature=499.178 | | Etotal =-6337.103 grad(E)=38.439 E(BOND)=2556.777 E(ANGL)=1816.802 | | E(DIHE)=670.559 E(IMPR)=173.639 E(VDW )=582.333 E(ELEC)=-13874.743 | | E(HARM)=1703.554 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=21.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.238 E(kin)=61.836 temperature=4.407 | | Etotal =82.069 grad(E)=0.313 E(BOND)=73.127 E(ANGL)=54.930 | | E(DIHE)=5.718 E(IMPR)=4.958 E(VDW )=28.474 E(ELEC)=74.872 | | E(HARM)=28.225 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=320.502 E(kin)=6859.546 temperature=488.900 | | Etotal =-6539.044 grad(E)=37.947 E(BOND)=2503.874 E(ANGL)=1785.794 | | E(DIHE)=680.739 E(IMPR)=165.854 E(VDW )=539.777 E(ELEC)=-13869.876 | | E(HARM)=1620.972 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=21.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=809.712 E(kin)=276.583 temperature=19.713 | | Etotal =633.731 grad(E)=1.285 E(BOND)=143.498 E(ANGL)=113.481 | | E(DIHE)=10.582 E(IMPR)=13.812 E(VDW )=78.761 E(ELEC)=113.767 | | E(HARM)=400.863 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=5.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=559.324 E(kin)=7117.532 temperature=507.288 | | Etotal =-6558.209 grad(E)=37.905 E(BOND)=2477.444 E(ANGL)=1768.511 | | E(DIHE)=697.117 E(IMPR)=151.307 E(VDW )=562.132 E(ELEC)=-13865.871 | | E(HARM)=1607.794 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=34.618 | | 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)=684.518 E(kin)=7051.726 temperature=502.598 | | Etotal =-6367.207 grad(E)=38.462 E(BOND)=2558.570 E(ANGL)=1798.433 | | E(DIHE)=683.826 E(IMPR)=160.717 E(VDW )=563.503 E(ELEC)=-13869.658 | | E(HARM)=1695.782 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=31.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.498 E(kin)=75.592 temperature=5.388 | | Etotal =95.709 grad(E)=0.453 E(BOND)=80.126 E(ANGL)=37.014 | | E(DIHE)=6.291 E(IMPR)=7.102 E(VDW )=8.310 E(ELEC)=71.072 | | E(HARM)=37.310 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=411.506 E(kin)=6907.591 temperature=492.325 | | Etotal =-6496.085 grad(E)=38.076 E(BOND)=2517.548 E(ANGL)=1788.954 | | E(DIHE)=681.511 E(IMPR)=164.570 E(VDW )=545.709 E(ELEC)=-13869.821 | | E(HARM)=1639.675 E(CDIH)=11.432 E(NCS )=0.000 E(NOE )=24.338 | | 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 200 steps ----------------------- | E(kin)+E(total)=719.137 E(kin)=256.373 temperature=18.272 | | Etotal =555.912 grad(E)=1.158 E(BOND)=132.701 E(ANGL)=100.154 | | E(DIHE)=9.781 E(IMPR)=12.674 E(VDW )=69.103 E(ELEC)=104.738 | | E(HARM)=349.164 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=6.768 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.04794 0.00912 -0.00313 ang. mom. [amu A/ps] : 164782.40597 210971.64711-237749.87689 kin. ener. [Kcal/mol] : 0.67252 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: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4707 SELRPN: 0 atoms have been selected out of 4707 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.05600 -0.00193 -0.04800 ang. mom. [amu A/ps] : 28934.53939-142514.64218 85693.22809 kin. ener. [Kcal/mol] : 1.53105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 12427 exclusions, 4287 interactions(1-4) and 8140 GB exclusions NBONDS: found 455408 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)=205.043 E(kin)=6976.812 temperature=497.258 | | Etotal =-6771.769 grad(E)=37.480 E(BOND)=2477.444 E(ANGL)=1768.511 | | E(DIHE)=2091.351 E(IMPR)=151.307 E(VDW )=562.132 E(ELEC)=-13865.871 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=34.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=72.481 E(kin)=7193.862 temperature=512.728 | | Etotal =-7121.381 grad(E)=36.487 E(BOND)=2301.273 E(ANGL)=2025.368 | | E(DIHE)=1748.787 E(IMPR)=194.070 E(VDW )=512.191 E(ELEC)=-13964.007 | | E(HARM)=0.000 E(CDIH)=28.638 E(NCS )=0.000 E(NOE )=32.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=289.044 E(kin)=7034.756 temperature=501.388 | | Etotal =-6745.712 grad(E)=36.993 E(BOND)=2442.366 E(ANGL)=1952.246 | | E(DIHE)=1881.882 E(IMPR)=194.364 E(VDW )=611.973 E(ELEC)=-13872.281 | | E(HARM)=0.000 E(CDIH)=12.407 E(NCS )=0.000 E(NOE )=31.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.179 E(kin)=103.732 temperature=7.393 | | Etotal =156.356 grad(E)=0.264 E(BOND)=69.570 E(ANGL)=80.263 | | E(DIHE)=93.060 E(IMPR)=18.404 E(VDW )=57.061 E(ELEC)=71.831 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=3.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-363.211 E(kin)=7067.105 temperature=503.694 | | Etotal =-7430.316 grad(E)=36.437 E(BOND)=2249.543 E(ANGL)=2112.567 | | E(DIHE)=1625.173 E(IMPR)=215.514 E(VDW )=412.598 E(ELEC)=-14108.088 | | E(HARM)=0.000 E(CDIH)=19.381 E(NCS )=0.000 E(NOE )=42.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-240.949 E(kin)=7066.671 temperature=503.663 | | Etotal =-7307.620 grad(E)=36.376 E(BOND)=2352.695 E(ANGL)=2024.256 | | E(DIHE)=1672.429 E(IMPR)=216.282 E(VDW )=408.621 E(ELEC)=-14036.686 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=37.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.119 E(kin)=62.290 temperature=4.440 | | Etotal =100.897 grad(E)=0.367 E(BOND)=63.818 E(ANGL)=55.822 | | E(DIHE)=35.990 E(IMPR)=7.038 E(VDW )=51.255 E(ELEC)=49.407 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=24.047 E(kin)=7050.713 temperature=502.525 | | Etotal =-7026.666 grad(E)=36.685 E(BOND)=2397.530 E(ANGL)=1988.251 | | E(DIHE)=1777.156 E(IMPR)=205.323 E(VDW )=510.297 E(ELEC)=-13954.483 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=34.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=288.174 E(kin)=87.033 temperature=6.203 | | Etotal =310.240 grad(E)=0.444 E(BOND)=80.415 E(ANGL)=77.946 | | E(DIHE)=126.275 E(IMPR)=17.726 E(VDW )=115.236 E(ELEC)=102.750 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=5.769 | | 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 460596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-592.944 E(kin)=7094.607 temperature=505.654 | | Etotal =-7687.551 grad(E)=35.903 E(BOND)=2176.017 E(ANGL)=2081.909 | | E(DIHE)=1618.459 E(IMPR)=221.063 E(VDW )=422.685 E(ELEC)=-14267.084 | | E(HARM)=0.000 E(CDIH)=12.222 E(NCS )=0.000 E(NOE )=47.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-495.290 E(kin)=7044.357 temperature=502.072 | | Etotal =-7539.646 grad(E)=36.134 E(BOND)=2299.895 E(ANGL)=1990.360 | | E(DIHE)=1645.811 E(IMPR)=211.089 E(VDW )=413.733 E(ELEC)=-14160.692 | | E(HARM)=0.000 E(CDIH)=20.187 E(NCS )=0.000 E(NOE )=39.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.740 E(kin)=56.550 temperature=4.030 | | Etotal =74.040 grad(E)=0.386 E(BOND)=68.401 E(ANGL)=32.423 | | E(DIHE)=15.053 E(IMPR)=5.125 E(VDW )=21.806 E(ELEC)=47.549 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-149.065 E(kin)=7048.595 temperature=502.374 | | Etotal =-7197.659 grad(E)=36.501 E(BOND)=2364.985 E(ANGL)=1988.954 | | E(DIHE)=1733.374 E(IMPR)=207.245 E(VDW )=478.109 E(ELEC)=-14023.220 | | E(HARM)=0.000 E(CDIH)=16.759 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=340.919 E(kin)=78.261 temperature=5.578 | | Etotal =352.804 grad(E)=0.498 E(BOND)=89.381 E(ANGL)=66.346 | | E(DIHE)=120.580 E(IMPR)=15.021 E(VDW )=105.279 E(ELEC)=131.306 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=5.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-786.054 E(kin)=6964.015 temperature=496.346 | | Etotal =-7750.068 grad(E)=36.144 E(BOND)=2327.317 E(ANGL)=2031.288 | | E(DIHE)=1611.510 E(IMPR)=218.434 E(VDW )=519.173 E(ELEC)=-14521.267 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=48.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-681.587 E(kin)=7037.244 temperature=501.565 | | Etotal =-7718.831 grad(E)=35.941 E(BOND)=2293.157 E(ANGL)=2030.715 | | E(DIHE)=1601.713 E(IMPR)=223.031 E(VDW )=501.669 E(ELEC)=-14426.922 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=42.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.358 E(kin)=53.322 temperature=3.800 | | Etotal =79.605 grad(E)=0.360 E(BOND)=66.083 E(ANGL)=50.806 | | E(DIHE)=9.505 E(IMPR)=3.776 E(VDW )=27.859 E(ELEC)=51.523 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=6.912 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-282.195 E(kin)=7045.757 temperature=502.172 | | Etotal =-7327.952 grad(E)=36.361 E(BOND)=2347.028 E(ANGL)=1999.394 | | E(DIHE)=1700.459 E(IMPR)=211.192 E(VDW )=483.999 E(ELEC)=-14124.145 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=37.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=375.642 E(kin)=72.997 temperature=5.203 | | Etotal =381.924 grad(E)=0.527 E(BOND)=89.726 E(ANGL)=65.373 | | E(DIHE)=119.069 E(IMPR)=14.816 E(VDW )=92.794 E(ELEC)=210.125 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=6.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1026.897 E(kin)=7029.119 temperature=500.986 | | Etotal =-8056.016 grad(E)=34.969 E(BOND)=2268.581 E(ANGL)=1959.704 | | E(DIHE)=1592.507 E(IMPR)=215.496 E(VDW )=402.276 E(ELEC)=-14557.326 | | E(HARM)=0.000 E(CDIH)=28.236 E(NCS )=0.000 E(NOE )=34.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-889.798 E(kin)=7043.045 temperature=501.979 | | Etotal =-7932.843 grad(E)=35.651 E(BOND)=2268.023 E(ANGL)=2000.707 | | E(DIHE)=1614.117 E(IMPR)=219.438 E(VDW )=488.806 E(ELEC)=-14580.974 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=42.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.686 E(kin)=54.936 temperature=3.915 | | Etotal =107.932 grad(E)=0.474 E(BOND)=58.108 E(ANGL)=50.494 | | E(DIHE)=13.509 E(IMPR)=2.842 E(VDW )=46.911 E(ELEC)=48.878 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-403.716 E(kin)=7045.214 temperature=502.133 | | Etotal =-7448.931 grad(E)=36.219 E(BOND)=2331.227 E(ANGL)=1999.657 | | E(DIHE)=1683.190 E(IMPR)=212.841 E(VDW )=484.960 E(ELEC)=-14215.511 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=38.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=416.652 E(kin)=69.768 temperature=4.973 | | Etotal =421.385 grad(E)=0.589 E(BOND)=90.082 E(ANGL)=62.683 | | E(DIHE)=112.121 E(IMPR)=13.715 E(VDW )=85.630 E(ELEC)=263.041 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=6.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1249.422 E(kin)=7032.492 temperature=501.227 | | Etotal =-8281.914 grad(E)=34.636 E(BOND)=2231.869 E(ANGL)=1972.856 | | E(DIHE)=1562.252 E(IMPR)=232.929 E(VDW )=520.468 E(ELEC)=-14875.309 | | E(HARM)=0.000 E(CDIH)=20.846 E(NCS )=0.000 E(NOE )=52.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1130.046 E(kin)=7042.766 temperature=501.959 | | Etotal =-8172.812 grad(E)=35.394 E(BOND)=2231.220 E(ANGL)=1982.548 | | E(DIHE)=1582.335 E(IMPR)=224.564 E(VDW )=461.458 E(ELEC)=-14715.155 | | E(HARM)=0.000 E(CDIH)=20.869 E(NCS )=0.000 E(NOE )=39.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.309 E(kin)=53.112 temperature=3.785 | | Etotal =103.933 grad(E)=0.439 E(BOND)=64.825 E(ANGL)=44.456 | | E(DIHE)=9.216 E(IMPR)=8.855 E(VDW )=44.232 E(ELEC)=115.274 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=8.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-524.771 E(kin)=7044.806 temperature=502.104 | | Etotal =-7569.577 grad(E)=36.082 E(BOND)=2314.559 E(ANGL)=1996.805 | | E(DIHE)=1666.381 E(IMPR)=214.795 E(VDW )=481.043 E(ELEC)=-14298.785 | | E(HARM)=0.000 E(CDIH)=16.862 E(NCS )=0.000 E(NOE )=38.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=468.356 E(kin)=67.285 temperature=4.796 | | Etotal =471.752 grad(E)=0.645 E(BOND)=94.084 E(ANGL)=60.368 | | E(DIHE)=109.101 E(IMPR)=13.744 E(VDW )=80.704 E(ELEC)=307.484 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1392.937 E(kin)=7091.612 temperature=505.440 | | Etotal =-8484.549 grad(E)=34.863 E(BOND)=2219.836 E(ANGL)=1974.800 | | E(DIHE)=1550.385 E(IMPR)=220.809 E(VDW )=498.425 E(ELEC)=-15001.843 | | E(HARM)=0.000 E(CDIH)=23.290 E(NCS )=0.000 E(NOE )=29.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1244.342 E(kin)=7035.941 temperature=501.472 | | Etotal =-8280.283 grad(E)=35.288 E(BOND)=2220.301 E(ANGL)=1998.101 | | E(DIHE)=1574.091 E(IMPR)=222.293 E(VDW )=546.203 E(ELEC)=-14896.649 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=40.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.587 E(kin)=51.247 temperature=3.653 | | Etotal =99.582 grad(E)=0.373 E(BOND)=55.121 E(ANGL)=47.664 | | E(DIHE)=10.833 E(IMPR)=5.365 E(VDW )=22.122 E(ELEC)=60.814 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-627.567 E(kin)=7043.540 temperature=502.014 | | Etotal =-7671.107 grad(E)=35.968 E(BOND)=2301.094 E(ANGL)=1996.991 | | E(DIHE)=1653.197 E(IMPR)=215.866 E(VDW )=490.352 E(ELEC)=-14384.194 | | E(HARM)=0.000 E(CDIH)=16.612 E(NCS )=0.000 E(NOE )=38.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=502.071 E(kin)=65.310 temperature=4.655 | | Etotal =504.007 grad(E)=0.674 E(BOND)=95.442 E(ANGL)=58.724 | | E(DIHE)=106.124 E(IMPR)=13.150 E(VDW )=78.565 E(ELEC)=354.029 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1486.496 E(kin)=7011.089 temperature=499.701 | | Etotal =-8497.584 grad(E)=35.390 E(BOND)=2213.898 E(ANGL)=1995.488 | | E(DIHE)=1534.824 E(IMPR)=228.329 E(VDW )=415.211 E(ELEC)=-14950.289 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=39.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1454.997 E(kin)=7026.125 temperature=500.773 | | Etotal =-8481.122 grad(E)=35.011 E(BOND)=2199.524 E(ANGL)=1970.092 | | E(DIHE)=1544.516 E(IMPR)=227.014 E(VDW )=464.981 E(ELEC)=-14937.667 | | E(HARM)=0.000 E(CDIH)=17.125 E(NCS )=0.000 E(NOE )=33.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.145 E(kin)=34.481 temperature=2.458 | | Etotal =42.379 grad(E)=0.323 E(BOND)=51.960 E(ANGL)=30.068 | | E(DIHE)=8.120 E(IMPR)=5.512 E(VDW )=27.745 E(ELEC)=37.886 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=3.912 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-730.996 E(kin)=7041.363 temperature=501.859 | | Etotal =-7772.359 grad(E)=35.849 E(BOND)=2288.398 E(ANGL)=1993.628 | | E(DIHE)=1639.612 E(IMPR)=217.259 E(VDW )=487.180 E(ELEC)=-14453.378 | | E(HARM)=0.000 E(CDIH)=16.677 E(NCS )=0.000 E(NOE )=38.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=543.637 E(kin)=62.562 temperature=4.459 | | Etotal =542.456 grad(E)=0.714 E(BOND)=97.141 E(ANGL)=56.653 | | E(DIHE)=105.615 E(IMPR)=12.988 E(VDW )=74.616 E(ELEC)=378.621 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=7.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1659.013 E(kin)=6994.021 temperature=498.485 | | Etotal =-8653.034 grad(E)=35.051 E(BOND)=2204.569 E(ANGL)=1950.178 | | E(DIHE)=1547.462 E(IMPR)=220.088 E(VDW )=536.751 E(ELEC)=-15165.036 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=29.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1529.793 E(kin)=7036.542 temperature=501.515 | | Etotal =-8566.335 grad(E)=34.951 E(BOND)=2201.076 E(ANGL)=1977.167 | | E(DIHE)=1551.488 E(IMPR)=227.134 E(VDW )=550.998 E(ELEC)=-15115.902 | | E(HARM)=0.000 E(CDIH)=17.374 E(NCS )=0.000 E(NOE )=24.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.116 E(kin)=48.369 temperature=3.447 | | Etotal =94.695 grad(E)=0.392 E(BOND)=55.917 E(ANGL)=41.346 | | E(DIHE)=7.762 E(IMPR)=3.023 E(VDW )=46.916 E(ELEC)=71.954 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=6.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-819.751 E(kin)=7040.827 temperature=501.821 | | Etotal =-7860.578 grad(E)=35.749 E(BOND)=2278.695 E(ANGL)=1991.799 | | E(DIHE)=1629.820 E(IMPR)=218.357 E(VDW )=494.271 E(ELEC)=-14526.992 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=36.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=571.200 E(kin)=61.167 temperature=4.360 | | Etotal =569.931 grad(E)=0.742 E(BOND)=97.408 E(ANGL)=55.404 | | E(DIHE)=103.387 E(IMPR)=12.673 E(VDW )=74.805 E(ELEC)=413.948 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1520.431 E(kin)=6950.623 temperature=495.392 | | Etotal =-8471.054 grad(E)=35.318 E(BOND)=2279.204 E(ANGL)=1981.245 | | E(DIHE)=1543.687 E(IMPR)=215.527 E(VDW )=422.533 E(ELEC)=-14963.968 | | E(HARM)=0.000 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=35.193 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1614.659 E(kin)=6997.553 temperature=498.736 | | Etotal =-8612.212 grad(E)=34.801 E(BOND)=2187.050 E(ANGL)=1936.550 | | E(DIHE)=1563.025 E(IMPR)=222.410 E(VDW )=453.018 E(ELEC)=-15030.678 | | E(HARM)=0.000 E(CDIH)=19.216 E(NCS )=0.000 E(NOE )=37.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.237 E(kin)=44.675 temperature=3.184 | | Etotal =68.560 grad(E)=0.383 E(BOND)=55.318 E(ANGL)=28.287 | | E(DIHE)=13.012 E(IMPR)=5.563 E(VDW )=69.917 E(ELEC)=94.290 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-899.242 E(kin)=7036.500 temperature=501.512 | | Etotal =-7935.742 grad(E)=35.654 E(BOND)=2269.531 E(ANGL)=1986.274 | | E(DIHE)=1623.141 E(IMPR)=218.762 E(VDW )=490.146 E(ELEC)=-14577.361 | | E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=36.765 | | 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 500 steps ----------------------- | E(kin)+E(total)=592.205 E(kin)=61.117 temperature=4.356 | | Etotal =586.221 grad(E)=0.769 E(BOND)=97.987 E(ANGL)=55.834 | | E(DIHE)=100.192 E(IMPR)=12.211 E(VDW )=75.354 E(ELEC)=421.829 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1627.479 E(kin)=7001.879 temperature=499.045 | | Etotal =-8629.358 grad(E)=34.484 E(BOND)=2213.793 E(ANGL)=1993.288 | | E(DIHE)=1514.424 E(IMPR)=228.017 E(VDW )=504.681 E(ELEC)=-15131.974 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=37.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1601.574 E(kin)=7027.783 temperature=500.891 | | Etotal =-8629.357 grad(E)=34.797 E(BOND)=2181.910 E(ANGL)=1983.698 | | E(DIHE)=1516.050 E(IMPR)=220.804 E(VDW )=411.287 E(ELEC)=-14994.456 | | E(HARM)=0.000 E(CDIH)=16.890 E(NCS )=0.000 E(NOE )=34.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.965 E(kin)=40.094 temperature=2.858 | | Etotal =47.904 grad(E)=0.239 E(BOND)=41.707 E(ANGL)=32.487 | | E(DIHE)=10.972 E(IMPR)=7.340 E(VDW )=32.479 E(ELEC)=65.555 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=4.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-963.090 E(kin)=7035.707 temperature=501.456 | | Etotal =-7998.798 grad(E)=35.576 E(BOND)=2261.565 E(ANGL)=1986.040 | | E(DIHE)=1613.405 E(IMPR)=218.948 E(VDW )=482.977 E(ELEC)=-14615.278 | | E(HARM)=0.000 E(CDIH)=16.990 E(NCS )=0.000 E(NOE )=36.555 | | 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 550 steps ----------------------- | E(kin)+E(total)=599.799 E(kin)=59.567 temperature=4.245 | | Etotal =593.618 grad(E)=0.777 E(BOND)=97.577 E(ANGL)=54.134 | | E(DIHE)=100.422 E(IMPR)=11.866 E(VDW )=75.973 E(ELEC)=420.157 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=8.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1735.879 E(kin)=6994.758 temperature=498.537 | | Etotal =-8730.637 grad(E)=34.846 E(BOND)=2222.230 E(ANGL)=1970.194 | | E(DIHE)=1490.519 E(IMPR)=228.164 E(VDW )=391.245 E(ELEC)=-15079.265 | | E(HARM)=0.000 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=33.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.199 E(kin)=7029.415 temperature=501.007 | | Etotal =-8671.614 grad(E)=34.775 E(BOND)=2182.285 E(ANGL)=1997.265 | | E(DIHE)=1504.943 E(IMPR)=227.271 E(VDW )=497.564 E(ELEC)=-15133.895 | | E(HARM)=0.000 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=35.137 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.011 E(kin)=45.169 temperature=3.219 | | Etotal =79.680 grad(E)=0.281 E(BOND)=44.455 E(ANGL)=32.770 | | E(DIHE)=10.028 E(IMPR)=4.040 E(VDW )=64.841 E(ELEC)=40.857 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1019.683 E(kin)=7035.183 temperature=501.418 | | Etotal =-8054.866 grad(E)=35.509 E(BOND)=2254.959 E(ANGL)=1986.976 | | E(DIHE)=1604.367 E(IMPR)=219.641 E(VDW )=484.193 E(ELEC)=-14658.496 | | E(HARM)=0.000 E(CDIH)=17.059 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=604.416 E(kin)=58.528 temperature=4.171 | | Etotal =598.436 grad(E)=0.780 E(BOND)=96.812 E(ANGL)=52.777 | | E(DIHE)=100.753 E(IMPR)=11.650 E(VDW )=75.216 E(ELEC)=427.207 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1715.392 E(kin)=7054.807 temperature=502.817 | | Etotal =-8770.199 grad(E)=34.764 E(BOND)=2140.750 E(ANGL)=2001.850 | | E(DIHE)=1521.378 E(IMPR)=222.424 E(VDW )=444.337 E(ELEC)=-15156.647 | | E(HARM)=0.000 E(CDIH)=17.704 E(NCS )=0.000 E(NOE )=38.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1715.332 E(kin)=7014.678 temperature=499.957 | | Etotal =-8730.009 grad(E)=34.650 E(BOND)=2166.772 E(ANGL)=1971.524 | | E(DIHE)=1510.764 E(IMPR)=219.513 E(VDW )=435.205 E(ELEC)=-15083.312 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=33.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.637 E(kin)=51.772 temperature=3.690 | | Etotal =62.851 grad(E)=0.337 E(BOND)=44.573 E(ANGL)=42.038 | | E(DIHE)=15.321 E(IMPR)=8.184 E(VDW )=32.278 E(ELEC)=54.616 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=5.035 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1073.194 E(kin)=7033.606 temperature=501.306 | | Etotal =-8106.800 grad(E)=35.443 E(BOND)=2248.175 E(ANGL)=1985.787 | | E(DIHE)=1597.166 E(IMPR)=219.631 E(VDW )=480.424 E(ELEC)=-14691.175 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=36.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=609.677 E(kin)=58.293 temperature=4.155 | | Etotal =602.700 grad(E)=0.789 E(BOND)=96.730 E(ANGL)=52.192 | | E(DIHE)=100.053 E(IMPR)=11.421 E(VDW )=73.979 E(ELEC)=426.040 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=7.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1860.355 E(kin)=6982.574 temperature=497.669 | | Etotal =-8842.929 grad(E)=35.012 E(BOND)=2110.375 E(ANGL)=1981.083 | | E(DIHE)=1494.464 E(IMPR)=229.573 E(VDW )=400.578 E(ELEC)=-15097.585 | | E(HARM)=0.000 E(CDIH)=15.587 E(NCS )=0.000 E(NOE )=22.997 | | 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)=-1787.598 E(kin)=7032.032 temperature=501.194 | | Etotal =-8819.630 grad(E)=34.546 E(BOND)=2153.953 E(ANGL)=1997.231 | | E(DIHE)=1502.189 E(IMPR)=228.062 E(VDW )=369.388 E(ELEC)=-15120.645 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=32.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.279 E(kin)=36.214 temperature=2.581 | | Etotal =58.574 grad(E)=0.293 E(BOND)=48.813 E(ANGL)=34.895 | | E(DIHE)=10.759 E(IMPR)=3.730 E(VDW )=18.086 E(ELEC)=39.416 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=3.810 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1124.223 E(kin)=7033.493 temperature=501.298 | | Etotal =-8157.716 grad(E)=35.379 E(BOND)=2241.445 E(ANGL)=1986.604 | | E(DIHE)=1590.382 E(IMPR)=220.233 E(VDW )=472.493 E(ELEC)=-14721.851 | | E(HARM)=0.000 E(CDIH)=17.030 E(NCS )=0.000 E(NOE )=35.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=615.754 E(kin)=57.002 temperature=4.063 | | Etotal =609.302 grad(E)=0.799 E(BOND)=97.197 E(ANGL)=51.236 | | E(DIHE)=99.509 E(IMPR)=11.261 E(VDW )=76.961 E(ELEC)=425.312 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=7.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1822.778 E(kin)=7040.622 temperature=501.806 | | Etotal =-8863.400 grad(E)=34.467 E(BOND)=2061.958 E(ANGL)=2018.942 | | E(DIHE)=1526.802 E(IMPR)=221.735 E(VDW )=451.465 E(ELEC)=-15192.205 | | E(HARM)=0.000 E(CDIH)=23.697 E(NCS )=0.000 E(NOE )=24.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.336 E(kin)=7011.359 temperature=499.720 | | Etotal =-8860.695 grad(E)=34.462 E(BOND)=2136.163 E(ANGL)=1939.464 | | E(DIHE)=1518.701 E(IMPR)=221.245 E(VDW )=387.634 E(ELEC)=-15107.903 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=26.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.034 E(kin)=41.075 temperature=2.928 | | Etotal =47.747 grad(E)=0.267 E(BOND)=46.202 E(ANGL)=37.314 | | E(DIHE)=10.003 E(IMPR)=4.976 E(VDW )=33.930 E(ELEC)=68.467 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=3.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1172.564 E(kin)=7032.018 temperature=501.193 | | Etotal =-8204.581 grad(E)=35.318 E(BOND)=2234.426 E(ANGL)=1983.462 | | E(DIHE)=1585.604 E(IMPR)=220.301 E(VDW )=466.836 E(ELEC)=-14747.588 | | E(HARM)=0.000 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=35.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=621.807 E(kin)=56.352 temperature=4.016 | | Etotal =614.329 grad(E)=0.808 E(BOND)=98.232 E(ANGL)=51.780 | | E(DIHE)=97.818 E(IMPR)=10.958 E(VDW )=77.801 E(ELEC)=422.394 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=7.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1880.423 E(kin)=7005.737 temperature=499.320 | | Etotal =-8886.160 grad(E)=34.275 E(BOND)=2095.391 E(ANGL)=1893.025 | | E(DIHE)=1514.926 E(IMPR)=239.707 E(VDW )=447.629 E(ELEC)=-15128.095 | | E(HARM)=0.000 E(CDIH)=15.918 E(NCS )=0.000 E(NOE )=35.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.988 E(kin)=7021.548 temperature=500.447 | | Etotal =-8868.536 grad(E)=34.406 E(BOND)=2142.775 E(ANGL)=1989.275 | | E(DIHE)=1523.339 E(IMPR)=228.159 E(VDW )=436.149 E(ELEC)=-15235.384 | | E(HARM)=0.000 E(CDIH)=15.491 E(NCS )=0.000 E(NOE )=31.660 | | 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)=27.779 E(kin)=29.231 temperature=2.083 | | Etotal =39.961 grad(E)=0.196 E(BOND)=45.588 E(ANGL)=38.384 | | E(DIHE)=12.303 E(IMPR)=7.339 E(VDW )=19.013 E(ELEC)=36.923 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=5.138 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1214.715 E(kin)=7031.363 temperature=501.146 | | Etotal =-8246.079 grad(E)=35.261 E(BOND)=2228.698 E(ANGL)=1983.825 | | E(DIHE)=1581.712 E(IMPR)=220.792 E(VDW )=464.918 E(ELEC)=-14778.075 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=35.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=623.842 E(kin)=55.108 temperature=3.928 | | Etotal =616.232 grad(E)=0.814 E(BOND)=98.329 E(ANGL)=51.066 | | E(DIHE)=95.953 E(IMPR)=10.934 E(VDW )=75.845 E(ELEC)=425.785 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=7.673 | | 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 551968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1783.603 E(kin)=7043.865 temperature=502.037 | | Etotal =-8827.468 grad(E)=34.195 E(BOND)=2109.327 E(ANGL)=1953.485 | | E(DIHE)=1508.448 E(IMPR)=224.673 E(VDW )=320.149 E(ELEC)=-14987.268 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=29.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.570 E(kin)=7003.879 temperature=499.187 | | Etotal =-8788.450 grad(E)=34.402 E(BOND)=2141.186 E(ANGL)=1977.662 | | E(DIHE)=1516.381 E(IMPR)=225.301 E(VDW )=340.223 E(ELEC)=-15040.452 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=34.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.426 E(kin)=48.175 temperature=3.434 | | Etotal =42.358 grad(E)=0.305 E(BOND)=35.889 E(ANGL)=31.721 | | E(DIHE)=10.639 E(IMPR)=5.652 E(VDW )=43.675 E(ELEC)=46.464 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=3.639 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1248.236 E(kin)=7029.747 temperature=501.031 | | Etotal =-8277.983 grad(E)=35.210 E(BOND)=2223.550 E(ANGL)=1983.462 | | E(DIHE)=1577.869 E(IMPR)=221.057 E(VDW )=457.583 E(ELEC)=-14793.509 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=35.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=619.934 E(kin)=55.105 temperature=3.928 | | Etotal =611.389 grad(E)=0.819 E(BOND)=97.977 E(ANGL)=50.156 | | E(DIHE)=94.384 E(IMPR)=10.749 E(VDW )=79.919 E(ELEC)=417.812 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=7.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1665.971 E(kin)=7012.437 temperature=499.797 | | Etotal =-8678.408 grad(E)=34.687 E(BOND)=2126.839 E(ANGL)=2036.401 | | E(DIHE)=1504.691 E(IMPR)=230.261 E(VDW )=233.468 E(ELEC)=-14862.037 | | E(HARM)=0.000 E(CDIH)=17.113 E(NCS )=0.000 E(NOE )=34.857 | | 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)=-1731.996 E(kin)=7001.267 temperature=499.001 | | Etotal =-8733.263 grad(E)=34.331 E(BOND)=2135.685 E(ANGL)=2006.649 | | E(DIHE)=1503.287 E(IMPR)=232.586 E(VDW )=287.879 E(ELEC)=-14949.267 | | E(HARM)=0.000 E(CDIH)=16.161 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.485 E(kin)=47.687 temperature=3.399 | | Etotal =78.575 grad(E)=0.352 E(BOND)=43.860 E(ANGL)=42.371 | | E(DIHE)=12.115 E(IMPR)=3.949 E(VDW )=34.094 E(ELEC)=64.762 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=2.982 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1275.112 E(kin)=7028.164 temperature=500.918 | | Etotal =-8303.276 grad(E)=35.162 E(BOND)=2218.669 E(ANGL)=1984.751 | | E(DIHE)=1573.726 E(IMPR)=221.698 E(VDW )=448.155 E(ELEC)=-14802.162 | | E(HARM)=0.000 E(CDIH)=16.900 E(NCS )=0.000 E(NOE )=34.988 | | 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 900 steps ----------------------- | E(kin)+E(total)=612.756 E(kin)=55.107 temperature=3.928 | | Etotal =603.530 grad(E)=0.825 E(BOND)=97.868 E(ANGL)=50.038 | | E(DIHE)=93.346 E(IMPR)=10.814 E(VDW )=87.223 E(ELEC)=407.890 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=7.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1835.163 E(kin)=6986.210 temperature=497.928 | | Etotal =-8821.373 grad(E)=34.676 E(BOND)=2128.150 E(ANGL)=1942.959 | | E(DIHE)=1512.454 E(IMPR)=234.653 E(VDW )=316.223 E(ELEC)=-15011.603 | | E(HARM)=0.000 E(CDIH)=20.422 E(NCS )=0.000 E(NOE )=35.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.924 E(kin)=7036.252 temperature=501.495 | | Etotal =-8803.176 grad(E)=34.333 E(BOND)=2138.862 E(ANGL)=1985.898 | | E(DIHE)=1501.800 E(IMPR)=221.880 E(VDW )=343.471 E(ELEC)=-15046.102 | | E(HARM)=0.000 E(CDIH)=17.922 E(NCS )=0.000 E(NOE )=33.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.270 E(kin)=33.584 temperature=2.394 | | Etotal =54.498 grad(E)=0.231 E(BOND)=43.931 E(ANGL)=41.624 | | E(DIHE)=10.655 E(IMPR)=4.792 E(VDW )=40.789 E(ELEC)=51.975 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1300.997 E(kin)=7028.590 temperature=500.949 | | Etotal =-8329.587 grad(E)=35.118 E(BOND)=2214.468 E(ANGL)=1984.811 | | E(DIHE)=1569.940 E(IMPR)=221.707 E(VDW )=442.645 E(ELEC)=-14815.001 | | E(HARM)=0.000 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=34.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=606.554 E(kin)=54.218 temperature=3.864 | | Etotal =598.075 grad(E)=0.826 E(BOND)=97.433 E(ANGL)=49.631 | | E(DIHE)=92.297 E(IMPR)=10.583 E(VDW )=88.552 E(ELEC)=400.908 | | E(HARM)=0.000 E(CDIH)=5.113 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 | ------------------------------------------------------------------------------- NBONDS: found 559593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1742.410 E(kin)=6958.957 temperature=495.986 | | Etotal =-8701.366 grad(E)=34.827 E(BOND)=2147.619 E(ANGL)=2000.805 | | E(DIHE)=1531.410 E(IMPR)=211.714 E(VDW )=311.866 E(ELEC)=-14948.754 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=29.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.632 E(kin)=7002.972 temperature=499.123 | | Etotal =-8801.604 grad(E)=34.344 E(BOND)=2133.962 E(ANGL)=1975.733 | | E(DIHE)=1506.577 E(IMPR)=224.823 E(VDW )=295.528 E(ELEC)=-14979.412 | | E(HARM)=0.000 E(CDIH)=16.346 E(NCS )=0.000 E(NOE )=24.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.225 E(kin)=39.855 temperature=2.841 | | Etotal =44.629 grad(E)=0.225 E(BOND)=37.510 E(ANGL)=30.931 | | E(DIHE)=10.698 E(IMPR)=11.237 E(VDW )=18.691 E(ELEC)=50.274 | | E(HARM)=0.000 E(CDIH)=4.118 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 1000 steps ----------------------------- | E(kin)+E(total)=-1325.878 E(kin)=7027.309 temperature=500.857 | | Etotal =-8353.188 grad(E)=35.079 E(BOND)=2210.443 E(ANGL)=1984.357 | | E(DIHE)=1566.772 E(IMPR)=221.863 E(VDW )=435.289 E(ELEC)=-14823.222 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=34.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=601.081 E(kin)=53.881 temperature=3.840 | | Etotal =592.024 grad(E)=0.824 E(BOND)=96.937 E(ANGL)=48.907 | | E(DIHE)=91.045 E(IMPR)=10.639 E(VDW )=92.168 E(ELEC)=392.557 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1722.215 E(kin)=7105.158 temperature=506.406 | | Etotal =-8827.374 grad(E)=34.197 E(BOND)=2117.187 E(ANGL)=2041.590 | | E(DIHE)=1500.148 E(IMPR)=240.580 E(VDW )=236.964 E(ELEC)=-15010.361 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=34.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1717.993 E(kin)=7015.277 temperature=500.000 | | Etotal =-8733.270 grad(E)=34.509 E(BOND)=2152.311 E(ANGL)=2010.451 | | E(DIHE)=1513.350 E(IMPR)=227.353 E(VDW )=283.279 E(ELEC)=-14969.803 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=36.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.434 E(kin)=44.039 temperature=3.139 | | Etotal =46.387 grad(E)=0.312 E(BOND)=42.625 E(ANGL)=43.238 | | E(DIHE)=18.379 E(IMPR)=11.863 E(VDW )=28.753 E(ELEC)=30.872 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=8.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1344.551 E(kin)=7026.736 temperature=500.816 | | Etotal =-8371.287 grad(E)=35.052 E(BOND)=2207.675 E(ANGL)=1985.600 | | E(DIHE)=1564.228 E(IMPR)=222.125 E(VDW )=428.051 E(ELEC)=-14830.202 | | E(HARM)=0.000 E(CDIH)=16.761 E(NCS )=0.000 E(NOE )=34.476 | | 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 1050 steps ----------------------- | E(kin)+E(total)=592.524 E(kin)=53.515 temperature=3.814 | | Etotal =583.486 grad(E)=0.816 E(BOND)=95.860 E(ANGL)=48.968 | | E(DIHE)=89.666 E(IMPR)=10.764 E(VDW )=95.800 E(ELEC)=384.425 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=7.581 | | 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 560782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1829.713 E(kin)=6989.313 temperature=498.149 | | Etotal =-8819.026 grad(E)=34.314 E(BOND)=2170.844 E(ANGL)=2040.293 | | E(DIHE)=1504.895 E(IMPR)=241.697 E(VDW )=265.537 E(ELEC)=-15100.255 | | E(HARM)=0.000 E(CDIH)=21.702 E(NCS )=0.000 E(NOE )=36.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.127 E(kin)=7025.392 temperature=500.721 | | Etotal =-8793.518 grad(E)=34.493 E(BOND)=2145.686 E(ANGL)=2001.961 | | E(DIHE)=1507.386 E(IMPR)=229.563 E(VDW )=277.800 E(ELEC)=-14997.908 | | E(HARM)=0.000 E(CDIH)=16.191 E(NCS )=0.000 E(NOE )=25.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.828 E(kin)=31.395 temperature=2.238 | | Etotal =46.193 grad(E)=0.264 E(BOND)=46.710 E(ANGL)=24.254 | | E(DIHE)=7.048 E(IMPR)=9.713 E(VDW )=20.446 E(ELEC)=78.469 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=7.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1363.804 E(kin)=7026.675 temperature=500.812 | | Etotal =-8390.479 grad(E)=35.027 E(BOND)=2204.857 E(ANGL)=1986.343 | | E(DIHE)=1561.644 E(IMPR)=222.463 E(VDW )=421.221 E(ELEC)=-14837.825 | | E(HARM)=0.000 E(CDIH)=16.735 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=585.625 E(kin)=52.712 temperature=3.757 | | Etotal =576.900 grad(E)=0.808 E(BOND)=95.065 E(ANGL)=48.241 | | E(DIHE)=88.414 E(IMPR)=10.830 E(VDW )=98.788 E(ELEC)=377.579 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=7.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1881.135 E(kin)=7033.208 temperature=501.278 | | Etotal =-8914.344 grad(E)=34.151 E(BOND)=2117.355 E(ANGL)=1967.083 | | E(DIHE)=1498.471 E(IMPR)=206.301 E(VDW )=228.437 E(ELEC)=-14971.073 | | E(HARM)=0.000 E(CDIH)=17.557 E(NCS )=0.000 E(NOE )=21.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1847.252 E(kin)=7023.158 temperature=500.561 | | Etotal =-8870.409 grad(E)=34.380 E(BOND)=2135.511 E(ANGL)=1989.046 | | E(DIHE)=1497.995 E(IMPR)=227.196 E(VDW )=256.660 E(ELEC)=-15013.742 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=22.531 | | 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)=29.475 E(kin)=45.494 temperature=3.242 | | Etotal =52.727 grad(E)=0.334 E(BOND)=46.735 E(ANGL)=37.181 | | E(DIHE)=11.237 E(IMPR)=13.190 E(VDW )=27.418 E(ELEC)=37.144 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=7.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1384.823 E(kin)=7026.522 temperature=500.801 | | Etotal =-8411.346 grad(E)=34.999 E(BOND)=2201.842 E(ANGL)=1986.461 | | E(DIHE)=1558.877 E(IMPR)=222.668 E(VDW )=414.066 E(ELEC)=-14845.473 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=33.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=581.208 E(kin)=52.424 temperature=3.736 | | Etotal =572.750 grad(E)=0.804 E(BOND)=94.548 E(ANGL)=47.817 | | E(DIHE)=87.471 E(IMPR)=10.985 E(VDW )=102.439 E(ELEC)=371.099 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=8.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1775.986 E(kin)=6979.001 temperature=497.414 | | Etotal =-8754.987 grad(E)=34.277 E(BOND)=2183.508 E(ANGL)=1973.316 | | E(DIHE)=1479.397 E(IMPR)=235.538 E(VDW )=294.589 E(ELEC)=-14955.837 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=23.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.758 E(kin)=7000.887 temperature=498.974 | | Etotal =-8798.646 grad(E)=34.476 E(BOND)=2137.328 E(ANGL)=1985.070 | | E(DIHE)=1487.258 E(IMPR)=228.002 E(VDW )=248.510 E(ELEC)=-14933.289 | | E(HARM)=0.000 E(CDIH)=17.743 E(NCS )=0.000 E(NOE )=30.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.805 E(kin)=44.130 temperature=3.145 | | Etotal =47.122 grad(E)=0.298 E(BOND)=44.800 E(ANGL)=27.433 | | E(DIHE)=6.559 E(IMPR)=12.150 E(VDW )=35.961 E(ELEC)=39.595 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=4.885 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1402.029 E(kin)=7025.454 temperature=500.725 | | Etotal =-8427.483 grad(E)=34.977 E(BOND)=2199.154 E(ANGL)=1986.403 | | E(DIHE)=1555.893 E(IMPR)=222.891 E(VDW )=407.168 E(ELEC)=-14849.132 | | E(HARM)=0.000 E(CDIH)=16.680 E(NCS )=0.000 E(NOE )=33.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=574.970 E(kin)=52.356 temperature=3.732 | | Etotal =566.089 grad(E)=0.796 E(BOND)=93.897 E(ANGL)=47.145 | | E(DIHE)=86.827 E(IMPR)=11.088 E(VDW )=105.853 E(ELEC)=363.799 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1886.731 E(kin)=7011.374 temperature=499.722 | | Etotal =-8898.105 grad(E)=34.451 E(BOND)=2192.257 E(ANGL)=1936.704 | | E(DIHE)=1475.469 E(IMPR)=225.758 E(VDW )=264.130 E(ELEC)=-15048.884 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=40.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.446 E(kin)=7030.650 temperature=501.095 | | Etotal =-8765.096 grad(E)=34.584 E(BOND)=2147.902 E(ANGL)=2009.912 | | E(DIHE)=1484.636 E(IMPR)=214.844 E(VDW )=286.929 E(ELEC)=-14961.994 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=38.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.575 E(kin)=52.682 temperature=3.755 | | Etotal =101.041 grad(E)=0.204 E(BOND)=40.022 E(ANGL)=33.176 | | E(DIHE)=7.176 E(IMPR)=8.599 E(VDW )=14.372 E(ELEC)=66.100 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=7.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1415.326 E(kin)=7025.662 temperature=500.740 | | Etotal =-8440.988 grad(E)=34.961 E(BOND)=2197.104 E(ANGL)=1987.343 | | E(DIHE)=1553.042 E(IMPR)=222.569 E(VDW )=402.359 E(ELEC)=-14853.647 | | E(HARM)=0.000 E(CDIH)=16.583 E(NCS )=0.000 E(NOE )=33.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=567.297 E(kin)=52.379 temperature=3.733 | | Etotal =558.949 grad(E)=0.785 E(BOND)=92.892 E(ANGL)=46.893 | | E(DIHE)=86.223 E(IMPR)=11.111 E(VDW )=106.395 E(ELEC)=357.378 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1813.874 E(kin)=6955.186 temperature=495.717 | | Etotal =-8769.060 grad(E)=34.662 E(BOND)=2207.441 E(ANGL)=2048.804 | | E(DIHE)=1503.108 E(IMPR)=221.648 E(VDW )=165.430 E(ELEC)=-14957.746 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=33.188 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.921 E(kin)=7004.897 temperature=499.260 | | Etotal =-8805.818 grad(E)=34.458 E(BOND)=2142.995 E(ANGL)=2003.287 | | E(DIHE)=1477.424 E(IMPR)=228.349 E(VDW )=223.118 E(ELEC)=-14929.233 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=33.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.686 E(kin)=52.549 temperature=3.745 | | Etotal =61.369 grad(E)=0.183 E(BOND)=40.365 E(ANGL)=28.865 | | E(DIHE)=8.135 E(IMPR)=6.611 E(VDW )=26.330 E(ELEC)=67.469 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1430.156 E(kin)=7024.863 temperature=500.683 | | Etotal =-8455.020 grad(E)=34.942 E(BOND)=2195.023 E(ANGL)=1987.957 | | E(DIHE)=1550.134 E(IMPR)=222.791 E(VDW )=395.465 E(ELEC)=-14856.554 | | E(HARM)=0.000 E(CDIH)=16.498 E(NCS )=0.000 E(NOE )=33.668 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=561.293 E(kin)=52.537 temperature=3.744 | | Etotal =552.698 grad(E)=0.777 E(BOND)=92.022 E(ANGL)=46.431 | | E(DIHE)=85.805 E(IMPR)=11.029 E(VDW )=109.997 E(ELEC)=350.989 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1659.346 E(kin)=6974.185 temperature=497.071 | | Etotal =-8633.531 grad(E)=35.129 E(BOND)=2190.870 E(ANGL)=2055.601 | | E(DIHE)=1480.504 E(IMPR)=243.850 E(VDW )=155.162 E(ELEC)=-14813.568 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=41.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1722.953 E(kin)=6998.422 temperature=498.798 | | Etotal =-8721.375 grad(E)=34.495 E(BOND)=2140.196 E(ANGL)=2018.794 | | E(DIHE)=1489.704 E(IMPR)=234.006 E(VDW )=180.212 E(ELEC)=-14832.363 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=32.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.390 E(kin)=45.118 temperature=3.216 | | Etotal =71.628 grad(E)=0.351 E(BOND)=42.061 E(ANGL)=36.170 | | E(DIHE)=11.479 E(IMPR)=9.392 E(VDW )=20.596 E(ELEC)=43.660 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=5.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1441.001 E(kin)=7023.884 temperature=500.613 | | Etotal =-8464.885 grad(E)=34.925 E(BOND)=2192.992 E(ANGL)=1989.099 | | E(DIHE)=1547.896 E(IMPR)=223.206 E(VDW )=387.492 E(ELEC)=-14855.658 | | E(HARM)=0.000 E(CDIH)=16.452 E(NCS )=0.000 E(NOE )=33.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=553.691 E(kin)=52.519 temperature=3.743 | | Etotal =544.868 grad(E)=0.770 E(BOND)=91.253 E(ANGL)=46.458 | | E(DIHE)=85.000 E(IMPR)=11.175 E(VDW )=115.410 E(ELEC)=344.561 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1720.515 E(kin)=6987.335 temperature=498.008 | | Etotal =-8707.850 grad(E)=34.919 E(BOND)=2178.745 E(ANGL)=2018.717 | | E(DIHE)=1493.690 E(IMPR)=229.857 E(VDW )=217.408 E(ELEC)=-14891.371 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=37.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.064 E(kin)=7022.027 temperature=500.481 | | Etotal =-8715.091 grad(E)=34.533 E(BOND)=2144.029 E(ANGL)=2014.672 | | E(DIHE)=1499.377 E(IMPR)=233.005 E(VDW )=162.704 E(ELEC)=-14809.384 | | E(HARM)=0.000 E(CDIH)=13.740 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.616 E(kin)=43.765 temperature=3.119 | | Etotal =61.670 grad(E)=0.238 E(BOND)=43.616 E(ANGL)=44.275 | | E(DIHE)=9.443 E(IMPR)=11.208 E(VDW )=37.570 E(ELEC)=38.597 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=8.125 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1450.003 E(kin)=7023.818 temperature=500.608 | | Etotal =-8473.821 grad(E)=34.911 E(BOND)=2191.244 E(ANGL)=1990.012 | | E(DIHE)=1546.163 E(IMPR)=223.556 E(VDW )=379.464 E(ELEC)=-14854.005 | | E(HARM)=0.000 E(CDIH)=16.355 E(NCS )=0.000 E(NOE )=33.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=545.797 E(kin)=52.233 temperature=3.723 | | Etotal =537.187 grad(E)=0.761 E(BOND)=90.444 E(ANGL)=46.624 | | E(DIHE)=83.971 E(IMPR)=11.323 E(VDW )=120.973 E(ELEC)=338.540 | | E(HARM)=0.000 E(CDIH)=4.920 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 | ------------------------------------------------------------------------------- NBONDS: found 554846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1733.791 E(kin)=7015.378 temperature=500.007 | | Etotal =-8749.168 grad(E)=34.735 E(BOND)=2131.845 E(ANGL)=2020.178 | | E(DIHE)=1476.500 E(IMPR)=215.706 E(VDW )=240.090 E(ELEC)=-14865.636 | | E(HARM)=0.000 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=16.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1719.948 E(kin)=7017.978 temperature=500.192 | | Etotal =-8737.925 grad(E)=34.551 E(BOND)=2147.876 E(ANGL)=1980.117 | | E(DIHE)=1489.635 E(IMPR)=228.581 E(VDW )=203.407 E(ELEC)=-14833.725 | | E(HARM)=0.000 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.006 E(kin)=59.692 temperature=4.254 | | Etotal =73.098 grad(E)=0.380 E(BOND)=48.256 E(ANGL)=29.875 | | E(DIHE)=17.301 E(IMPR)=6.845 E(VDW )=16.140 E(ELEC)=29.016 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=4.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1459.311 E(kin)=7023.616 temperature=500.594 | | Etotal =-8482.928 grad(E)=34.899 E(BOND)=2189.748 E(ANGL)=1989.671 | | E(DIHE)=1544.214 E(IMPR)=223.730 E(VDW )=373.393 E(ELEC)=-14853.306 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=33.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=538.632 E(kin)=52.519 temperature=3.743 | | Etotal =530.213 grad(E)=0.754 E(BOND)=89.672 E(ANGL)=46.183 | | E(DIHE)=83.215 E(IMPR)=11.236 E(VDW )=123.170 E(ELEC)=332.716 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=8.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1793.216 E(kin)=6978.765 temperature=497.397 | | Etotal =-8771.981 grad(E)=34.793 E(BOND)=2148.461 E(ANGL)=2050.993 | | E(DIHE)=1498.236 E(IMPR)=210.444 E(VDW )=196.523 E(ELEC)=-14924.920 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=27.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.349 E(kin)=7022.255 temperature=500.497 | | Etotal =-8766.604 grad(E)=34.559 E(BOND)=2145.591 E(ANGL)=1996.918 | | E(DIHE)=1481.306 E(IMPR)=207.474 E(VDW )=214.243 E(ELEC)=-14853.556 | | E(HARM)=0.000 E(CDIH)=16.112 E(NCS )=0.000 E(NOE )=25.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.407 E(kin)=37.009 temperature=2.638 | | Etotal =46.168 grad(E)=0.377 E(BOND)=35.648 E(ANGL)=37.549 | | E(DIHE)=4.521 E(IMPR)=3.197 E(VDW )=32.040 E(ELEC)=36.162 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=4.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1468.813 E(kin)=7023.571 temperature=500.591 | | Etotal =-8492.383 grad(E)=34.887 E(BOND)=2188.276 E(ANGL)=1989.912 | | E(DIHE)=1542.117 E(IMPR)=223.188 E(VDW )=368.088 E(ELEC)=-14853.314 | | E(HARM)=0.000 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=33.070 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=532.055 E(kin)=52.077 temperature=3.712 | | Etotal =523.850 grad(E)=0.747 E(BOND)=88.759 E(ANGL)=45.940 | | E(DIHE)=82.596 E(IMPR)=11.441 E(VDW )=124.561 E(ELEC)=327.190 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=8.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1712.871 E(kin)=7025.245 temperature=500.710 | | Etotal =-8738.116 grad(E)=34.462 E(BOND)=2152.499 E(ANGL)=2007.633 | | E(DIHE)=1501.881 E(IMPR)=220.732 E(VDW )=200.986 E(ELEC)=-14873.913 | | E(HARM)=0.000 E(CDIH)=17.275 E(NCS )=0.000 E(NOE )=34.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.229 E(kin)=7005.741 temperature=499.320 | | Etotal =-8739.971 grad(E)=34.538 E(BOND)=2148.831 E(ANGL)=2020.495 | | E(DIHE)=1491.250 E(IMPR)=215.329 E(VDW )=194.125 E(ELEC)=-14853.532 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=27.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.380 E(kin)=40.261 temperature=2.870 | | Etotal =40.949 grad(E)=0.357 E(BOND)=29.255 E(ANGL)=41.192 | | E(DIHE)=8.794 E(IMPR)=6.816 E(VDW )=13.902 E(ELEC)=32.997 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=7.106 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1477.374 E(kin)=7022.996 temperature=500.550 | | Etotal =-8500.370 grad(E)=34.876 E(BOND)=2187.004 E(ANGL)=1990.899 | | E(DIHE)=1540.476 E(IMPR)=222.934 E(VDW )=362.477 E(ELEC)=-14853.321 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=32.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=525.515 E(kin)=51.834 temperature=3.694 | | Etotal =517.237 grad(E)=0.740 E(BOND)=87.751 E(ANGL)=46.112 | | E(DIHE)=81.764 E(IMPR)=11.406 E(VDW )=126.356 E(ELEC)=321.924 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=8.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1763.498 E(kin)=7020.561 temperature=500.376 | | Etotal =-8784.058 grad(E)=34.415 E(BOND)=2180.027 E(ANGL)=1955.724 | | E(DIHE)=1476.406 E(IMPR)=212.528 E(VDW )=274.707 E(ELEC)=-14924.891 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=29.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1736.875 E(kin)=7020.698 temperature=500.386 | | Etotal =-8757.573 grad(E)=34.595 E(BOND)=2154.356 E(ANGL)=2008.410 | | E(DIHE)=1479.617 E(IMPR)=212.082 E(VDW )=205.972 E(ELEC)=-14863.249 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=33.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.601 E(kin)=46.670 temperature=3.326 | | Etotal =51.857 grad(E)=0.427 E(BOND)=41.974 E(ANGL)=40.253 | | E(DIHE)=7.734 E(IMPR)=6.057 E(VDW )=35.913 E(ELEC)=40.772 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1485.484 E(kin)=7022.924 temperature=500.545 | | Etotal =-8508.408 grad(E)=34.867 E(BOND)=2185.984 E(ANGL)=1991.446 | | E(DIHE)=1538.574 E(IMPR)=222.595 E(VDW )=357.586 E(ELEC)=-14853.632 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=32.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=519.218 E(kin)=51.682 temperature=3.683 | | Etotal =511.137 grad(E)=0.734 E(BOND)=86.873 E(ANGL)=46.041 | | E(DIHE)=81.181 E(IMPR)=11.434 E(VDW )=127.471 E(ELEC)=316.941 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=8.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1790.036 E(kin)=7075.153 temperature=504.267 | | Etotal =-8865.189 grad(E)=34.320 E(BOND)=2113.989 E(ANGL)=1932.706 | | E(DIHE)=1449.285 E(IMPR)=223.403 E(VDW )=269.198 E(ELEC)=-14902.928 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=27.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.674 E(kin)=7020.266 temperature=500.355 | | Etotal =-8790.940 grad(E)=34.544 E(BOND)=2151.335 E(ANGL)=1992.698 | | E(DIHE)=1456.538 E(IMPR)=209.678 E(VDW )=227.830 E(ELEC)=-14871.482 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.538 E(kin)=42.585 temperature=3.035 | | Etotal =44.653 grad(E)=0.229 E(BOND)=36.328 E(ANGL)=36.271 | | E(DIHE)=9.689 E(IMPR)=8.286 E(VDW )=38.702 E(ELEC)=47.438 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=2.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1494.126 E(kin)=7022.843 temperature=500.539 | | Etotal =-8516.969 grad(E)=34.858 E(BOND)=2184.934 E(ANGL)=1991.484 | | E(DIHE)=1536.088 E(IMPR)=222.204 E(VDW )=353.654 E(ELEC)=-14854.173 | | E(HARM)=0.000 E(CDIH)=16.083 E(NCS )=0.000 E(NOE )=32.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=513.635 E(kin)=51.432 temperature=3.666 | | Etotal =505.717 grad(E)=0.726 E(BOND)=85.985 E(ANGL)=45.776 | | E(DIHE)=81.187 E(IMPR)=11.566 E(VDW )=127.658 E(ELEC)=312.226 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=7.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1848.601 E(kin)=7055.392 temperature=502.859 | | Etotal =-8903.993 grad(E)=34.172 E(BOND)=2074.049 E(ANGL)=1940.415 | | E(DIHE)=1482.734 E(IMPR)=224.949 E(VDW )=263.912 E(ELEC)=-14950.235 | | E(HARM)=0.000 E(CDIH)=22.618 E(NCS )=0.000 E(NOE )=37.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1848.613 E(kin)=7021.742 temperature=500.461 | | Etotal =-8870.356 grad(E)=34.449 E(BOND)=2147.403 E(ANGL)=1994.425 | | E(DIHE)=1473.877 E(IMPR)=225.535 E(VDW )=232.098 E(ELEC)=-14999.233 | | E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=38.690 | | 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)=20.510 E(kin)=45.395 temperature=3.235 | | Etotal =44.950 grad(E)=0.346 E(BOND)=37.449 E(ANGL)=34.820 | | E(DIHE)=8.334 E(IMPR)=5.199 E(VDW )=26.982 E(ELEC)=43.707 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1504.552 E(kin)=7022.811 temperature=500.537 | | Etotal =-8527.363 grad(E)=34.846 E(BOND)=2183.830 E(ANGL)=1991.571 | | E(DIHE)=1534.259 E(IMPR)=222.302 E(VDW )=350.079 E(ELEC)=-14858.439 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=32.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=509.570 E(kin)=51.265 temperature=3.654 | | Etotal =501.849 grad(E)=0.721 E(BOND)=85.191 E(ANGL)=45.494 | | E(DIHE)=80.684 E(IMPR)=11.443 E(VDW )=127.516 E(ELEC)=308.666 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=7.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1762.325 E(kin)=6951.101 temperature=495.426 | | Etotal =-8713.426 grad(E)=34.860 E(BOND)=2153.528 E(ANGL)=2015.058 | | E(DIHE)=1450.212 E(IMPR)=224.722 E(VDW )=217.768 E(ELEC)=-14822.180 | | E(HARM)=0.000 E(CDIH)=14.616 E(NCS )=0.000 E(NOE )=32.850 | | 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)=-1787.723 E(kin)=7003.878 temperature=499.187 | | Etotal =-8791.601 grad(E)=34.476 E(BOND)=2140.657 E(ANGL)=1989.174 | | E(DIHE)=1467.582 E(IMPR)=229.674 E(VDW )=220.208 E(ELEC)=-14885.197 | | E(HARM)=0.000 E(CDIH)=15.565 E(NCS )=0.000 E(NOE )=30.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.962 E(kin)=46.012 temperature=3.279 | | Etotal =49.113 grad(E)=0.358 E(BOND)=44.206 E(ANGL)=37.385 | | E(DIHE)=13.241 E(IMPR)=7.986 E(VDW )=16.131 E(ELEC)=43.514 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1512.643 E(kin)=7022.270 temperature=500.498 | | Etotal =-8534.913 grad(E)=34.835 E(BOND)=2182.596 E(ANGL)=1991.502 | | E(DIHE)=1532.353 E(IMPR)=222.512 E(VDW )=346.368 E(ELEC)=-14859.204 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=32.869 | | 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 1750 steps ----------------------- | E(kin)+E(total)=504.470 E(kin)=51.219 temperature=3.651 | | Etotal =496.652 grad(E)=0.716 E(BOND)=84.603 E(ANGL)=45.285 | | E(DIHE)=80.326 E(IMPR)=11.425 E(VDW )=127.559 E(ELEC)=304.346 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=7.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1694.740 E(kin)=6978.894 temperature=497.407 | | Etotal =-8673.634 grad(E)=34.752 E(BOND)=2130.616 E(ANGL)=2032.298 | | E(DIHE)=1469.267 E(IMPR)=234.655 E(VDW )=255.607 E(ELEC)=-14838.944 | | E(HARM)=0.000 E(CDIH)=16.583 E(NCS )=0.000 E(NOE )=26.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1761.902 E(kin)=7007.182 temperature=499.423 | | Etotal =-8769.084 grad(E)=34.527 E(BOND)=2144.429 E(ANGL)=2020.368 | | E(DIHE)=1456.496 E(IMPR)=224.464 E(VDW )=251.432 E(ELEC)=-14911.529 | | E(HARM)=0.000 E(CDIH)=17.085 E(NCS )=0.000 E(NOE )=28.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.207 E(kin)=51.745 temperature=3.688 | | Etotal =67.271 grad(E)=0.434 E(BOND)=47.573 E(ANGL)=43.230 | | E(DIHE)=12.393 E(IMPR)=5.612 E(VDW )=22.020 E(ELEC)=56.055 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1519.566 E(kin)=7021.851 temperature=500.468 | | Etotal =-8541.417 grad(E)=34.827 E(BOND)=2181.536 E(ANGL)=1992.304 | | E(DIHE)=1530.246 E(IMPR)=222.567 E(VDW )=343.731 E(ELEC)=-14860.657 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=32.739 | | 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 1800 steps ----------------------- | E(kin)+E(total)=499.135 E(kin)=51.294 temperature=3.656 | | Etotal =491.343 grad(E)=0.711 E(BOND)=84.030 E(ANGL)=45.477 | | E(DIHE)=80.205 E(IMPR)=11.309 E(VDW )=126.792 E(ELEC)=300.358 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=7.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1714.069 E(kin)=7064.008 temperature=503.473 | | Etotal =-8778.077 grad(E)=34.584 E(BOND)=2184.375 E(ANGL)=2050.660 | | E(DIHE)=1456.832 E(IMPR)=205.044 E(VDW )=285.719 E(ELEC)=-15005.546 | | E(HARM)=0.000 E(CDIH)=19.787 E(NCS )=0.000 E(NOE )=25.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1657.416 E(kin)=7020.487 temperature=500.371 | | Etotal =-8677.903 grad(E)=34.612 E(BOND)=2155.783 E(ANGL)=2038.738 | | E(DIHE)=1468.191 E(IMPR)=221.640 E(VDW )=250.290 E(ELEC)=-14853.596 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=25.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.466 E(kin)=39.905 temperature=2.844 | | Etotal =48.381 grad(E)=0.286 E(BOND)=46.731 E(ANGL)=36.114 | | E(DIHE)=7.173 E(IMPR)=11.858 E(VDW )=26.683 E(ELEC)=37.451 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1523.292 E(kin)=7021.814 temperature=500.466 | | Etotal =-8545.106 grad(E)=34.821 E(BOND)=2180.840 E(ANGL)=1993.559 | | E(DIHE)=1528.569 E(IMPR)=222.542 E(VDW )=341.206 E(ELEC)=-14860.466 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=32.538 | | 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 1850 steps ----------------------- | E(kin)+E(total)=492.862 E(kin)=51.020 temperature=3.636 | | Etotal =485.228 grad(E)=0.704 E(BOND)=83.347 E(ANGL)=45.872 | | E(DIHE)=79.759 E(IMPR)=11.325 E(VDW )=126.058 E(ELEC)=296.337 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1802.585 E(kin)=6930.091 temperature=493.928 | | Etotal =-8732.675 grad(E)=34.069 E(BOND)=2152.519 E(ANGL)=2090.315 | | E(DIHE)=1478.189 E(IMPR)=237.779 E(VDW )=216.591 E(ELEC)=-14963.540 | | E(HARM)=0.000 E(CDIH)=18.802 E(NCS )=0.000 E(NOE )=36.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.718 E(kin)=7021.167 temperature=500.419 | | Etotal =-8788.885 grad(E)=34.452 E(BOND)=2149.075 E(ANGL)=2042.749 | | E(DIHE)=1464.219 E(IMPR)=231.138 E(VDW )=250.064 E(ELEC)=-14970.907 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=30.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.611 E(kin)=46.237 temperature=3.295 | | Etotal =48.618 grad(E)=0.215 E(BOND)=42.336 E(ANGL)=36.966 | | E(DIHE)=9.400 E(IMPR)=6.822 E(VDW )=29.076 E(ELEC)=41.128 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1529.724 E(kin)=7021.797 temperature=500.464 | | Etotal =-8551.521 grad(E)=34.811 E(BOND)=2180.004 E(ANGL)=1994.853 | | E(DIHE)=1526.876 E(IMPR)=222.768 E(VDW )=338.807 E(ELEC)=-14863.373 | | E(HARM)=0.000 E(CDIH)=16.067 E(NCS )=0.000 E(NOE )=32.476 | | 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 1900 steps ----------------------- | E(kin)+E(total)=487.929 E(kin)=50.900 temperature=3.628 | | Etotal =480.453 grad(E)=0.698 E(BOND)=82.686 E(ANGL)=46.333 | | E(DIHE)=79.389 E(IMPR)=11.314 E(VDW )=125.330 E(ELEC)=293.022 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1794.188 E(kin)=7023.021 temperature=500.552 | | Etotal =-8817.209 grad(E)=34.302 E(BOND)=2202.845 E(ANGL)=1914.707 | | E(DIHE)=1499.698 E(IMPR)=215.970 E(VDW )=271.953 E(ELEC)=-14962.100 | | E(HARM)=0.000 E(CDIH)=11.829 E(NCS )=0.000 E(NOE )=27.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.368 E(kin)=7017.082 temperature=500.128 | | Etotal =-8731.451 grad(E)=34.598 E(BOND)=2156.325 E(ANGL)=2008.352 | | E(DIHE)=1491.086 E(IMPR)=216.971 E(VDW )=251.882 E(ELEC)=-14894.639 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=24.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.197 E(kin)=56.227 temperature=4.007 | | Etotal =68.002 grad(E)=0.364 E(BOND)=47.479 E(ANGL)=35.288 | | E(DIHE)=9.069 E(IMPR)=7.119 E(VDW )=24.365 E(ELEC)=62.932 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1534.459 E(kin)=7021.676 temperature=500.456 | | Etotal =-8556.135 grad(E)=34.806 E(BOND)=2179.397 E(ANGL)=1995.199 | | E(DIHE)=1525.958 E(IMPR)=222.619 E(VDW )=336.578 E(ELEC)=-14864.174 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=32.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=482.559 E(kin)=51.049 temperature=3.638 | | Etotal =475.230 grad(E)=0.692 E(BOND)=82.057 E(ANGL)=46.133 | | E(DIHE)=78.582 E(IMPR)=11.263 E(VDW )=124.534 E(ELEC)=289.459 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=7.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1709.370 E(kin)=7115.930 temperature=507.174 | | Etotal =-8825.300 grad(E)=34.502 E(BOND)=2178.006 E(ANGL)=1947.955 | | E(DIHE)=1492.351 E(IMPR)=209.215 E(VDW )=127.462 E(ELEC)=-14836.775 | | E(HARM)=0.000 E(CDIH)=24.994 E(NCS )=0.000 E(NOE )=31.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.567 E(kin)=7008.507 temperature=499.517 | | Etotal =-8756.074 grad(E)=34.587 E(BOND)=2151.017 E(ANGL)=2021.443 | | E(DIHE)=1493.534 E(IMPR)=220.553 E(VDW )=210.299 E(ELEC)=-14900.132 | | E(HARM)=0.000 E(CDIH)=15.299 E(NCS )=0.000 E(NOE )=31.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.408 E(kin)=49.208 temperature=3.507 | | Etotal =55.166 grad(E)=0.268 E(BOND)=41.073 E(ANGL)=36.219 | | E(DIHE)=12.263 E(IMPR)=8.139 E(VDW )=36.052 E(ELEC)=73.548 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1539.787 E(kin)=7021.347 temperature=500.432 | | Etotal =-8561.133 grad(E)=34.800 E(BOND)=2178.687 E(ANGL)=1995.856 | | E(DIHE)=1525.147 E(IMPR)=222.567 E(VDW )=333.421 E(ELEC)=-14865.073 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=32.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=477.680 E(kin)=51.045 temperature=3.638 | | Etotal =470.370 grad(E)=0.686 E(BOND)=81.406 E(ANGL)=46.093 | | E(DIHE)=77.782 E(IMPR)=11.200 E(VDW )=124.669 E(ELEC)=286.109 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=7.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4707 SELRPN: 0 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.01695 -0.04222 0.03537 ang. mom. [amu A/ps] : -31855.90291 -6648.26787-223310.78048 kin. ener. [Kcal/mol] : 0.93398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 12427 exclusions, 4287 interactions(1-4) and 8140 GB exclusions NBONDS: found 556701 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)=-648.994 E(kin)=7080.662 temperature=504.660 | | Etotal =-7729.656 grad(E)=34.045 E(BOND)=2137.521 E(ANGL)=2005.498 | | E(DIHE)=2487.252 E(IMPR)=292.902 E(VDW )=127.462 E(ELEC)=-14836.775 | | E(HARM)=0.000 E(CDIH)=24.994 E(NCS )=0.000 E(NOE )=31.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-802.500 E(kin)=7085.089 temperature=504.975 | | Etotal =-7887.589 grad(E)=34.990 E(BOND)=2229.209 E(ANGL)=1937.289 | | E(DIHE)=2328.719 E(IMPR)=267.804 E(VDW )=232.776 E(ELEC)=-14935.992 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=38.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-706.547 E(kin)=7036.702 temperature=501.527 | | Etotal =-7743.249 grad(E)=35.313 E(BOND)=2238.469 E(ANGL)=2002.926 | | E(DIHE)=2384.546 E(IMPR)=268.195 E(VDW )=156.962 E(ELEC)=-14840.178 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=30.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.996 E(kin)=61.196 temperature=4.362 | | Etotal =96.473 grad(E)=0.503 E(BOND)=48.000 E(ANGL)=30.990 | | E(DIHE)=39.456 E(IMPR)=8.810 E(VDW )=35.244 E(ELEC)=59.988 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-665.839 E(kin)=7051.622 temperature=502.590 | | Etotal =-7717.462 grad(E)=35.427 E(BOND)=2238.708 E(ANGL)=1969.614 | | E(DIHE)=2301.808 E(IMPR)=258.978 E(VDW )=350.405 E(ELEC)=-14890.461 | | E(HARM)=0.000 E(CDIH)=11.082 E(NCS )=0.000 E(NOE )=42.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-778.776 E(kin)=6998.878 temperature=498.831 | | Etotal =-7777.654 grad(E)=35.154 E(BOND)=2228.379 E(ANGL)=1979.654 | | E(DIHE)=2321.668 E(IMPR)=271.712 E(VDW )=286.319 E(ELEC)=-14907.962 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=27.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.263 E(kin)=53.278 temperature=3.797 | | Etotal =82.315 grad(E)=0.343 E(BOND)=44.376 E(ANGL)=37.165 | | E(DIHE)=11.740 E(IMPR)=7.266 E(VDW )=41.502 E(ELEC)=20.416 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=8.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-742.661 E(kin)=7017.790 temperature=500.179 | | Etotal =-7760.451 grad(E)=35.234 E(BOND)=2233.424 E(ANGL)=1991.290 | | E(DIHE)=2353.107 E(IMPR)=269.954 E(VDW )=221.641 E(ELEC)=-14874.070 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=28.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=73.534 E(kin)=60.410 temperature=4.306 | | Etotal =91.309 grad(E)=0.438 E(BOND)=46.498 E(ANGL)=36.142 | | E(DIHE)=42.845 E(IMPR)=8.264 E(VDW )=75.270 E(ELEC)=56.182 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-804.781 E(kin)=7034.310 temperature=501.356 | | Etotal =-7839.091 grad(E)=35.153 E(BOND)=2247.189 E(ANGL)=1965.678 | | E(DIHE)=2332.786 E(IMPR)=274.046 E(VDW )=198.079 E(ELEC)=-14901.142 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=27.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-767.254 E(kin)=7032.237 temperature=501.209 | | Etotal =-7799.491 grad(E)=35.159 E(BOND)=2237.621 E(ANGL)=1979.640 | | E(DIHE)=2327.534 E(IMPR)=262.083 E(VDW )=253.120 E(ELEC)=-14900.438 | | E(HARM)=0.000 E(CDIH)=14.205 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.869 E(kin)=53.363 temperature=3.803 | | Etotal =62.164 grad(E)=0.378 E(BOND)=34.840 E(ANGL)=35.669 | | E(DIHE)=10.316 E(IMPR)=6.268 E(VDW )=34.352 E(ELEC)=25.938 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-750.859 E(kin)=7022.606 temperature=500.522 | | Etotal =-7773.465 grad(E)=35.209 E(BOND)=2234.823 E(ANGL)=1987.407 | | E(DIHE)=2344.583 E(IMPR)=267.330 E(VDW )=232.134 E(ELEC)=-14882.859 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=28.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=66.637 E(kin)=58.554 temperature=4.173 | | Etotal =84.765 grad(E)=0.420 E(BOND)=43.011 E(ANGL)=36.401 | | E(DIHE)=37.478 E(IMPR)=8.509 E(VDW )=66.262 E(ELEC)=49.830 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-789.887 E(kin)=6992.997 temperature=498.412 | | Etotal =-7782.884 grad(E)=35.096 E(BOND)=2257.801 E(ANGL)=2033.607 | | E(DIHE)=2335.442 E(IMPR)=270.460 E(VDW )=197.594 E(ELEC)=-14911.970 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=24.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-775.070 E(kin)=7012.522 temperature=499.803 | | Etotal =-7787.592 grad(E)=35.069 E(BOND)=2216.410 E(ANGL)=1977.924 | | E(DIHE)=2325.051 E(IMPR)=271.487 E(VDW )=163.371 E(ELEC)=-14787.404 | | E(HARM)=0.000 E(CDIH)=13.710 E(NCS )=0.000 E(NOE )=31.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.173 E(kin)=42.882 temperature=3.056 | | Etotal =47.696 grad(E)=0.249 E(BOND)=37.195 E(ANGL)=31.380 | | E(DIHE)=8.707 E(IMPR)=8.319 E(VDW )=25.002 E(ELEC)=59.180 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-756.912 E(kin)=7020.085 temperature=500.342 | | Etotal =-7776.996 grad(E)=35.174 E(BOND)=2230.220 E(ANGL)=1985.036 | | E(DIHE)=2339.700 E(IMPR)=268.369 E(VDW )=214.943 E(ELEC)=-14858.995 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=29.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=60.440 E(kin)=55.228 temperature=3.936 | | Etotal =77.427 grad(E)=0.389 E(BOND)=42.389 E(ANGL)=35.452 | | E(DIHE)=33.822 E(IMPR)=8.651 E(VDW )=65.847 E(ELEC)=66.680 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=5.802 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.00371 0.02307 -0.00294 ang. mom. [amu A/ps] : 78390.59858 65622.16117 102234.85900 kin. ener. [Kcal/mol] : 0.15595 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-935.675 E(kin)=6720.194 temperature=478.968 | | Etotal =-7655.869 grad(E)=34.610 E(BOND)=2215.663 E(ANGL)=2094.576 | | E(DIHE)=2335.442 E(IMPR)=378.644 E(VDW )=197.594 E(ELEC)=-14911.970 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=24.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1295.242 E(kin)=6690.480 temperature=476.850 | | Etotal =-7985.721 grad(E)=34.469 E(BOND)=2181.674 E(ANGL)=1895.944 | | E(DIHE)=2294.807 E(IMPR)=292.567 E(VDW )=156.377 E(ELEC)=-14849.001 | | E(HARM)=0.000 E(CDIH)=9.990 E(NCS )=0.000 E(NOE )=31.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1158.012 E(kin)=6707.897 temperature=478.092 | | Etotal =-7865.908 grad(E)=34.771 E(BOND)=2147.274 E(ANGL)=1979.367 | | E(DIHE)=2309.709 E(IMPR)=322.997 E(VDW )=188.143 E(ELEC)=-14856.168 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=30.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.207 E(kin)=58.836 temperature=4.193 | | Etotal =109.008 grad(E)=0.314 E(BOND)=46.680 E(ANGL)=55.904 | | E(DIHE)=15.568 E(IMPR)=20.250 E(VDW )=25.025 E(ELEC)=34.965 | | E(HARM)=0.000 E(CDIH)=3.771 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 | ------------------------------------------------------------------------------- NBONDS: found 555840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1494.087 E(kin)=6712.811 temperature=478.442 | | Etotal =-8206.898 grad(E)=34.439 E(BOND)=2160.543 E(ANGL)=1858.114 | | E(DIHE)=2305.422 E(IMPR)=270.905 E(VDW )=201.529 E(ELEC)=-15047.818 | | E(HARM)=0.000 E(CDIH)=17.741 E(NCS )=0.000 E(NOE )=26.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1368.211 E(kin)=6690.851 temperature=476.877 | | Etotal =-8059.062 grad(E)=34.539 E(BOND)=2140.815 E(ANGL)=1910.110 | | E(DIHE)=2318.180 E(IMPR)=284.959 E(VDW )=203.131 E(ELEC)=-14957.908 | | E(HARM)=0.000 E(CDIH)=13.437 E(NCS )=0.000 E(NOE )=28.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.467 E(kin)=47.279 temperature=3.370 | | Etotal =76.083 grad(E)=0.269 E(BOND)=48.435 E(ANGL)=33.178 | | E(DIHE)=17.592 E(IMPR)=8.757 E(VDW )=27.777 E(ELEC)=76.926 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=2.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1263.111 E(kin)=6699.374 temperature=477.484 | | Etotal =-7962.485 grad(E)=34.655 E(BOND)=2144.044 E(ANGL)=1944.739 | | E(DIHE)=2313.944 E(IMPR)=303.978 E(VDW )=195.637 E(ELEC)=-14907.038 | | E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=29.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.498 E(kin)=54.048 temperature=3.852 | | Etotal =134.769 grad(E)=0.315 E(BOND)=47.675 E(ANGL)=57.551 | | E(DIHE)=17.143 E(IMPR)=24.599 E(VDW )=27.479 E(ELEC)=78.472 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=4.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1517.075 E(kin)=6728.771 temperature=479.580 | | Etotal =-8245.846 grad(E)=34.314 E(BOND)=2098.361 E(ANGL)=1899.065 | | E(DIHE)=2296.994 E(IMPR)=297.398 E(VDW )=259.132 E(ELEC)=-15132.856 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=25.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1482.127 E(kin)=6668.017 temperature=475.249 | | Etotal =-8150.144 grad(E)=34.428 E(BOND)=2125.471 E(ANGL)=1907.436 | | E(DIHE)=2303.204 E(IMPR)=285.395 E(VDW )=274.376 E(ELEC)=-15084.773 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=26.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.447 E(kin)=36.387 temperature=2.593 | | Etotal =42.209 grad(E)=0.176 E(BOND)=38.113 E(ANGL)=36.944 | | E(DIHE)=12.842 E(IMPR)=11.233 E(VDW )=25.737 E(ELEC)=45.779 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1336.116 E(kin)=6688.922 temperature=476.739 | | Etotal =-8025.038 grad(E)=34.579 E(BOND)=2137.853 E(ANGL)=1932.304 | | E(DIHE)=2310.364 E(IMPR)=297.784 E(VDW )=221.883 E(ELEC)=-14966.283 | | E(HARM)=0.000 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=28.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.979 E(kin)=51.062 temperature=3.639 | | Etotal =143.276 grad(E)=0.296 E(BOND)=45.565 E(ANGL)=54.519 | | E(DIHE)=16.629 E(IMPR)=22.852 E(VDW )=45.847 E(ELEC)=108.737 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=4.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1674.599 E(kin)=6782.007 temperature=483.374 | | Etotal =-8456.606 grad(E)=33.680 E(BOND)=2089.038 E(ANGL)=1836.139 | | E(DIHE)=2315.674 E(IMPR)=301.960 E(VDW )=331.116 E(ELEC)=-15365.340 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=25.567 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1583.408 E(kin)=6684.259 temperature=476.407 | | Etotal =-8267.667 grad(E)=34.299 E(BOND)=2112.529 E(ANGL)=1918.707 | | E(DIHE)=2313.936 E(IMPR)=293.607 E(VDW )=327.556 E(ELEC)=-15280.430 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=32.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.292 E(kin)=48.241 temperature=3.438 | | Etotal =66.063 grad(E)=0.390 E(BOND)=46.940 E(ANGL)=33.426 | | E(DIHE)=8.922 E(IMPR)=4.157 E(VDW )=69.184 E(ELEC)=93.893 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1397.939 E(kin)=6687.756 temperature=476.656 | | Etotal =-8085.695 grad(E)=34.509 E(BOND)=2131.522 E(ANGL)=1928.905 | | E(DIHE)=2311.257 E(IMPR)=296.740 E(VDW )=248.302 E(ELEC)=-15044.820 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=29.492 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.111 E(kin)=50.412 temperature=3.593 | | Etotal =165.907 grad(E)=0.344 E(BOND)=47.204 E(ANGL)=50.430 | | E(DIHE)=15.155 E(IMPR)=19.981 E(VDW )=69.762 E(ELEC)=171.976 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.00646 0.00566 0.01985 ang. mom. [amu A/ps] : 158541.61692 409979.72887 129587.34431 kin. ener. [Kcal/mol] : 0.13151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-2102.163 E(kin)=6217.406 temperature=443.133 | | Etotal =-8319.569 grad(E)=33.295 E(BOND)=2049.112 E(ANGL)=1892.319 | | E(DIHE)=2315.674 E(IMPR)=422.743 E(VDW )=331.116 E(ELEC)=-15365.340 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=25.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2277.173 E(kin)=6309.937 temperature=449.728 | | Etotal =-8587.109 grad(E)=33.559 E(BOND)=2115.248 E(ANGL)=1796.858 | | E(DIHE)=2272.142 E(IMPR)=322.979 E(VDW )=291.446 E(ELEC)=-15419.324 | | E(HARM)=0.000 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=20.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2158.755 E(kin)=6338.650 temperature=451.774 | | Etotal =-8497.404 grad(E)=33.484 E(BOND)=2048.361 E(ANGL)=1837.405 | | E(DIHE)=2294.899 E(IMPR)=342.878 E(VDW )=315.026 E(ELEC)=-15379.493 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=29.808 | | 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)=65.693 E(kin)=40.144 temperature=2.861 | | Etotal =81.483 grad(E)=0.220 E(BOND)=45.014 E(ANGL)=31.175 | | E(DIHE)=15.522 E(IMPR)=17.164 E(VDW )=32.115 E(ELEC)=45.229 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2287.152 E(kin)=6381.400 temperature=454.821 | | Etotal =-8668.552 grad(E)=32.850 E(BOND)=2022.390 E(ANGL)=1798.867 | | E(DIHE)=2269.598 E(IMPR)=295.517 E(VDW )=279.028 E(ELEC)=-15381.749 | | E(HARM)=0.000 E(CDIH)=16.489 E(NCS )=0.000 E(NOE )=31.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2266.195 E(kin)=6315.085 temperature=450.095 | | Etotal =-8581.280 grad(E)=33.311 E(BOND)=2031.050 E(ANGL)=1797.600 | | E(DIHE)=2275.623 E(IMPR)=310.414 E(VDW )=311.509 E(ELEC)=-15351.211 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=29.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.763 E(kin)=44.233 temperature=3.153 | | Etotal =45.520 grad(E)=0.197 E(BOND)=47.166 E(ANGL)=28.379 | | E(DIHE)=9.374 E(IMPR)=9.541 E(VDW )=15.136 E(ELEC)=39.608 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=4.721 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2212.475 E(kin)=6326.867 temperature=450.935 | | Etotal =-8539.342 grad(E)=33.397 E(BOND)=2039.705 E(ANGL)=1817.503 | | E(DIHE)=2285.261 E(IMPR)=326.646 E(VDW )=313.267 E(ELEC)=-15365.352 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=29.688 | | 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 100 steps ----------------------- | E(kin)+E(total)=72.380 E(kin)=43.850 temperature=3.125 | | Etotal =78.196 grad(E)=0.226 E(BOND)=46.908 E(ANGL)=35.843 | | E(DIHE)=16.040 E(IMPR)=21.361 E(VDW )=25.166 E(ELEC)=44.802 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=5.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2208.050 E(kin)=6329.742 temperature=451.140 | | Etotal =-8537.792 grad(E)=33.367 E(BOND)=2089.885 E(ANGL)=1840.398 | | E(DIHE)=2270.728 E(IMPR)=336.932 E(VDW )=314.050 E(ELEC)=-15424.806 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=27.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2224.366 E(kin)=6303.761 temperature=449.288 | | Etotal =-8528.127 grad(E)=33.392 E(BOND)=2039.950 E(ANGL)=1800.462 | | E(DIHE)=2271.289 E(IMPR)=321.154 E(VDW )=269.190 E(ELEC)=-15272.879 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=28.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.307 E(kin)=41.461 temperature=2.955 | | Etotal =45.620 grad(E)=0.174 E(BOND)=45.932 E(ANGL)=23.111 | | E(DIHE)=8.314 E(IMPR)=12.247 E(VDW )=30.764 E(ELEC)=54.764 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=1.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2216.439 E(kin)=6319.165 temperature=450.386 | | Etotal =-8535.604 grad(E)=33.396 E(BOND)=2039.787 E(ANGL)=1811.822 | | E(DIHE)=2280.604 E(IMPR)=324.815 E(VDW )=298.575 E(ELEC)=-15334.528 | | E(HARM)=0.000 E(CDIH)=14.072 E(NCS )=0.000 E(NOE )=29.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=62.956 E(kin)=44.425 temperature=3.166 | | Etotal =69.268 grad(E)=0.210 E(BOND)=46.585 E(ANGL)=33.152 | | E(DIHE)=15.425 E(IMPR)=18.997 E(VDW )=34.197 E(ELEC)=65.101 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2233.464 E(kin)=6319.163 temperature=450.386 | | Etotal =-8552.626 grad(E)=32.955 E(BOND)=2069.231 E(ANGL)=1791.184 | | E(DIHE)=2296.774 E(IMPR)=336.485 E(VDW )=300.912 E(ELEC)=-15389.845 | | E(HARM)=0.000 E(CDIH)=14.679 E(NCS )=0.000 E(NOE )=27.953 | | 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)=-2259.325 E(kin)=6316.101 temperature=450.167 | | Etotal =-8575.426 grad(E)=33.343 E(BOND)=2035.553 E(ANGL)=1822.991 | | E(DIHE)=2287.003 E(IMPR)=331.080 E(VDW )=280.349 E(ELEC)=-15372.329 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=26.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.806 E(kin)=41.877 temperature=2.985 | | Etotal =45.246 grad(E)=0.259 E(BOND)=35.461 E(ANGL)=24.585 | | E(DIHE)=8.525 E(IMPR)=9.694 E(VDW )=38.835 E(ELEC)=31.374 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=1.912 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2227.160 E(kin)=6318.399 temperature=450.331 | | Etotal =-8545.559 grad(E)=33.382 E(BOND)=2038.728 E(ANGL)=1814.615 | | E(DIHE)=2282.204 E(IMPR)=326.381 E(VDW )=294.018 E(ELEC)=-15343.978 | | E(HARM)=0.000 E(CDIH)=13.892 E(NCS )=0.000 E(NOE )=28.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=59.136 E(kin)=43.822 temperature=3.123 | | Etotal =66.390 grad(E)=0.224 E(BOND)=44.106 E(ANGL)=31.604 | | E(DIHE)=14.294 E(IMPR)=17.364 E(VDW )=36.282 E(ELEC)=60.767 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=4.368 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.03459 0.07468 -0.00042 ang. mom. [amu A/ps] : 7236.70845 268177.47366-153124.01801 kin. ener. [Kcal/mol] : 1.90501 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-2311.399 E(kin)=6091.535 temperature=434.162 | | Etotal =-8402.934 grad(E)=32.623 E(BOND)=2030.629 E(ANGL)=1844.885 | | E(DIHE)=2296.774 E(IMPR)=471.079 E(VDW )=300.912 E(ELEC)=-15389.845 | | E(HARM)=0.000 E(CDIH)=14.679 E(NCS )=0.000 E(NOE )=27.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2798.498 E(kin)=6044.293 temperature=430.795 | | Etotal =-8842.791 grad(E)=32.308 E(BOND)=1953.954 E(ANGL)=1692.879 | | E(DIHE)=2283.314 E(IMPR)=346.728 E(VDW )=259.950 E(ELEC)=-15415.874 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=25.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.558 E(kin)=6023.103 temperature=429.284 | | Etotal =-8644.661 grad(E)=32.632 E(BOND)=1970.511 E(ANGL)=1778.534 | | E(DIHE)=2290.969 E(IMPR)=387.099 E(VDW )=296.331 E(ELEC)=-15409.936 | | E(HARM)=0.000 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=30.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.687 E(kin)=48.258 temperature=3.439 | | Etotal =106.580 grad(E)=0.311 E(BOND)=36.166 E(ANGL)=36.256 | | E(DIHE)=10.082 E(IMPR)=34.828 E(VDW )=17.848 E(ELEC)=29.810 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=2.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2902.817 E(kin)=6020.327 temperature=429.087 | | Etotal =-8923.145 grad(E)=31.959 E(BOND)=1919.767 E(ANGL)=1716.419 | | E(DIHE)=2297.977 E(IMPR)=358.494 E(VDW )=218.450 E(ELEC)=-15486.588 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=36.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2866.696 E(kin)=5974.447 temperature=425.817 | | Etotal =-8841.142 grad(E)=32.306 E(BOND)=1934.780 E(ANGL)=1733.841 | | E(DIHE)=2285.547 E(IMPR)=336.505 E(VDW )=235.221 E(ELEC)=-15408.735 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=27.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.106 E(kin)=36.317 temperature=2.588 | | Etotal =36.563 grad(E)=0.201 E(BOND)=42.900 E(ANGL)=29.949 | | E(DIHE)=4.743 E(IMPR)=12.724 E(VDW )=10.560 E(ELEC)=32.133 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=5.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2744.127 E(kin)=5998.775 temperature=427.551 | | Etotal =-8742.902 grad(E)=32.469 E(BOND)=1952.645 E(ANGL)=1756.188 | | E(DIHE)=2288.258 E(IMPR)=361.802 E(VDW )=265.776 E(ELEC)=-15409.335 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=28.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.735 E(kin)=49.150 temperature=3.503 | | Etotal =126.488 grad(E)=0.308 E(BOND)=43.513 E(ANGL)=40.064 | | E(DIHE)=8.332 E(IMPR)=36.433 E(VDW )=33.892 E(ELEC)=30.999 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=4.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2930.189 E(kin)=5991.628 temperature=427.041 | | Etotal =-8921.817 grad(E)=32.249 E(BOND)=1946.675 E(ANGL)=1766.311 | | E(DIHE)=2303.807 E(IMPR)=328.671 E(VDW )=340.626 E(ELEC)=-15643.548 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=22.661 | | 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)=-2910.072 E(kin)=5966.842 temperature=425.275 | | Etotal =-8876.914 grad(E)=32.285 E(BOND)=1938.605 E(ANGL)=1731.631 | | E(DIHE)=2299.780 E(IMPR)=345.396 E(VDW )=277.524 E(ELEC)=-15515.588 | | E(HARM)=0.000 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=31.216 | | 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)=15.853 E(kin)=36.856 temperature=2.627 | | Etotal =39.340 grad(E)=0.255 E(BOND)=32.619 E(ANGL)=30.727 | | E(DIHE)=11.715 E(IMPR)=6.544 E(VDW )=44.877 E(ELEC)=63.084 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=5.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2799.442 E(kin)=5988.131 temperature=426.792 | | Etotal =-8787.572 grad(E)=32.408 E(BOND)=1947.965 E(ANGL)=1748.002 | | E(DIHE)=2292.098 E(IMPR)=356.333 E(VDW )=269.692 E(ELEC)=-15444.753 | | E(HARM)=0.000 E(CDIH)=13.595 E(NCS )=0.000 E(NOE )=29.494 | | E(COUP)=0.000 E(CARB)=0.000 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)=148.188 E(kin)=47.853 temperature=3.411 | | Etotal =123.179 grad(E)=0.304 E(BOND)=40.752 E(ANGL)=38.972 | | E(DIHE)=11.024 E(IMPR)=30.968 E(VDW )=38.311 E(ELEC)=66.903 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3117.718 E(kin)=5959.622 temperature=424.760 | | Etotal =-9077.340 grad(E)=32.053 E(BOND)=1932.922 E(ANGL)=1712.046 | | E(DIHE)=2274.193 E(IMPR)=346.968 E(VDW )=334.585 E(ELEC)=-15712.264 | | E(HARM)=0.000 E(CDIH)=11.793 E(NCS )=0.000 E(NOE )=22.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3039.619 E(kin)=5985.340 temperature=426.593 | | Etotal =-9024.958 grad(E)=32.074 E(BOND)=1921.119 E(ANGL)=1708.837 | | E(DIHE)=2279.516 E(IMPR)=332.480 E(VDW )=342.377 E(ELEC)=-15652.649 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=29.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.770 E(kin)=39.517 temperature=2.817 | | Etotal =48.013 grad(E)=0.185 E(BOND)=30.835 E(ANGL)=35.710 | | E(DIHE)=10.914 E(IMPR)=14.410 E(VDW )=18.110 E(ELEC)=39.721 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2859.486 E(kin)=5987.433 temperature=426.742 | | Etotal =-8846.919 grad(E)=32.324 E(BOND)=1941.254 E(ANGL)=1738.211 | | E(DIHE)=2288.953 E(IMPR)=350.370 E(VDW )=287.864 E(ELEC)=-15496.727 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=29.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.499 E(kin)=45.927 temperature=3.273 | | Etotal =150.074 grad(E)=0.314 E(BOND)=40.229 E(ANGL)=41.779 | | E(DIHE)=12.273 E(IMPR)=29.629 E(VDW )=46.620 E(ELEC)=108.882 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=5.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.02482 -0.04331 0.00579 ang. mom. [amu A/ps] : 38130.38088 148558.60351 -46321.10690 kin. ener. [Kcal/mol] : 0.71012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-3226.022 E(kin)=5697.290 temperature=406.063 | | Etotal =-8923.312 grad(E)=31.818 E(BOND)=1896.192 E(ANGL)=1764.017 | | E(DIHE)=2274.193 E(IMPR)=485.755 E(VDW )=334.585 E(ELEC)=-15712.264 | | E(HARM)=0.000 E(CDIH)=11.793 E(NCS )=0.000 E(NOE )=22.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3666.747 E(kin)=5669.649 temperature=404.093 | | Etotal =-9336.396 grad(E)=31.232 E(BOND)=1843.560 E(ANGL)=1645.874 | | E(DIHE)=2297.345 E(IMPR)=368.178 E(VDW )=347.140 E(ELEC)=-15883.759 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=30.756 | | 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)=-3468.263 E(kin)=5666.204 temperature=403.847 | | Etotal =-9134.467 grad(E)=31.397 E(BOND)=1886.199 E(ANGL)=1677.818 | | E(DIHE)=2286.831 E(IMPR)=386.562 E(VDW )=323.244 E(ELEC)=-15739.052 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=30.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.905 E(kin)=29.917 temperature=2.132 | | Etotal =118.427 grad(E)=0.332 E(BOND)=28.259 E(ANGL)=40.117 | | E(DIHE)=10.407 E(IMPR)=26.762 E(VDW )=11.965 E(ELEC)=63.291 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3716.140 E(kin)=5588.779 temperature=398.329 | | Etotal =-9304.918 grad(E)=31.623 E(BOND)=1890.777 E(ANGL)=1678.319 | | E(DIHE)=2288.357 E(IMPR)=326.077 E(VDW )=305.564 E(ELEC)=-15828.093 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=23.210 | | 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)=-3698.334 E(kin)=5617.793 temperature=400.397 | | Etotal =-9316.127 grad(E)=31.090 E(BOND)=1855.213 E(ANGL)=1621.067 | | E(DIHE)=2294.821 E(IMPR)=353.578 E(VDW )=333.540 E(ELEC)=-15817.963 | | E(HARM)=0.000 E(CDIH)=13.631 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 50 steps ----------------------- | E(kin)+E(total)=13.128 E(kin)=40.099 temperature=2.858 | | Etotal =43.876 grad(E)=0.428 E(BOND)=23.971 E(ANGL)=37.503 | | E(DIHE)=6.548 E(IMPR)=16.497 E(VDW )=37.846 E(ELEC)=43.825 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=5.214 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3583.298 E(kin)=5641.999 temperature=402.122 | | Etotal =-9225.297 grad(E)=31.244 E(BOND)=1870.706 E(ANGL)=1649.443 | | E(DIHE)=2290.826 E(IMPR)=370.070 E(VDW )=328.392 E(ELEC)=-15778.507 | | E(HARM)=0.000 E(CDIH)=13.411 E(NCS )=0.000 E(NOE )=30.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.048 E(kin)=42.865 temperature=3.055 | | Etotal =127.378 grad(E)=0.412 E(BOND)=30.440 E(ANGL)=48.095 | | E(DIHE)=9.568 E(IMPR)=27.680 E(VDW )=28.535 E(ELEC)=67.230 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=5.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3740.514 E(kin)=5613.205 temperature=400.070 | | Etotal =-9353.720 grad(E)=31.257 E(BOND)=1885.760 E(ANGL)=1596.320 | | E(DIHE)=2279.581 E(IMPR)=353.304 E(VDW )=388.366 E(ELEC)=-15887.984 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=19.801 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3726.384 E(kin)=5615.158 temperature=400.209 | | Etotal =-9341.542 grad(E)=31.064 E(BOND)=1851.909 E(ANGL)=1615.221 | | E(DIHE)=2291.787 E(IMPR)=347.793 E(VDW )=339.251 E(ELEC)=-15824.179 | | E(HARM)=0.000 E(CDIH)=12.543 E(NCS )=0.000 E(NOE )=24.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.160 E(kin)=40.343 temperature=2.875 | | Etotal =45.742 grad(E)=0.415 E(BOND)=26.651 E(ANGL)=33.308 | | E(DIHE)=6.086 E(IMPR)=15.237 E(VDW )=16.502 E(ELEC)=25.027 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3630.994 E(kin)=5633.052 temperature=401.484 | | Etotal =-9264.046 grad(E)=31.184 E(BOND)=1864.440 E(ANGL)=1638.035 | | E(DIHE)=2291.146 E(IMPR)=362.644 E(VDW )=332.012 E(ELEC)=-15793.731 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=28.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.034 E(kin)=43.904 temperature=3.129 | | Etotal =120.487 grad(E)=0.422 E(BOND)=30.545 E(ANGL)=46.606 | | E(DIHE)=8.578 E(IMPR)=26.428 E(VDW )=25.687 E(ELEC)=60.709 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=6.517 | | 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 564616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3780.735 E(kin)=5602.034 temperature=399.274 | | Etotal =-9382.769 grad(E)=30.733 E(BOND)=1865.770 E(ANGL)=1603.958 | | E(DIHE)=2284.886 E(IMPR)=371.866 E(VDW )=337.226 E(ELEC)=-15883.276 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=21.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.084 E(kin)=5616.070 temperature=400.274 | | Etotal =-9368.155 grad(E)=31.080 E(BOND)=1861.983 E(ANGL)=1624.550 | | E(DIHE)=2288.545 E(IMPR)=363.375 E(VDW )=387.473 E(ELEC)=-15933.412 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=26.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.306 E(kin)=35.004 temperature=2.495 | | Etotal =38.924 grad(E)=0.356 E(BOND)=19.622 E(ANGL)=40.691 | | E(DIHE)=7.157 E(IMPR)=11.134 E(VDW )=33.011 E(ELEC)=28.977 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=4.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3661.266 E(kin)=5628.807 temperature=401.182 | | Etotal =-9290.073 grad(E)=31.158 E(BOND)=1863.826 E(ANGL)=1634.664 | | E(DIHE)=2290.496 E(IMPR)=362.827 E(VDW )=345.877 E(ELEC)=-15828.652 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=27.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.149 E(kin)=42.498 temperature=3.029 | | Etotal =115.321 grad(E)=0.409 E(BOND)=28.234 E(ANGL)=45.575 | | E(DIHE)=8.322 E(IMPR)=23.557 E(VDW )=36.661 E(ELEC)=81.439 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.00369 -0.02862 0.06278 ang. mom. [amu A/ps] : -92264.31081-129101.91671 38410.32224 kin. ener. [Kcal/mol] : 1.34248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-3920.585 E(kin)=5297.562 temperature=377.573 | | Etotal =-9218.147 grad(E)=30.595 E(BOND)=1832.147 E(ANGL)=1653.457 | | E(DIHE)=2284.886 E(IMPR)=520.613 E(VDW )=337.226 E(ELEC)=-15883.276 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=21.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4394.733 E(kin)=5333.950 temperature=380.167 | | Etotal =-9728.684 grad(E)=29.815 E(BOND)=1752.937 E(ANGL)=1562.531 | | E(DIHE)=2288.379 E(IMPR)=334.451 E(VDW )=371.057 E(ELEC)=-16068.276 | | E(HARM)=0.000 E(CDIH)=12.921 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4191.215 E(kin)=5320.265 temperature=379.191 | | Etotal =-9511.480 grad(E)=30.473 E(BOND)=1803.789 E(ANGL)=1580.017 | | E(DIHE)=2298.909 E(IMPR)=393.359 E(VDW )=355.362 E(ELEC)=-15986.939 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=32.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.909 E(kin)=40.103 temperature=2.858 | | Etotal =134.500 grad(E)=0.286 E(BOND)=24.973 E(ANGL)=43.361 | | E(DIHE)=9.346 E(IMPR)=38.370 E(VDW )=18.546 E(ELEC)=62.496 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=7.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4527.900 E(kin)=5256.721 temperature=374.662 | | Etotal =-9784.621 grad(E)=30.070 E(BOND)=1791.597 E(ANGL)=1491.527 | | E(DIHE)=2309.271 E(IMPR)=357.873 E(VDW )=461.462 E(ELEC)=-16229.648 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=25.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4498.934 E(kin)=5276.682 temperature=376.085 | | Etotal =-9775.615 grad(E)=30.076 E(BOND)=1772.731 E(ANGL)=1530.594 | | E(DIHE)=2297.447 E(IMPR)=343.494 E(VDW )=414.522 E(ELEC)=-16170.275 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=24.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.853 E(kin)=32.324 temperature=2.304 | | Etotal =44.268 grad(E)=0.175 E(BOND)=17.422 E(ANGL)=28.269 | | E(DIHE)=6.828 E(IMPR)=16.090 E(VDW )=24.706 E(ELEC)=57.468 | | E(HARM)=0.000 E(CDIH)=3.375 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4345.074 E(kin)=5298.473 temperature=377.638 | | Etotal =-9643.547 grad(E)=30.274 E(BOND)=1788.260 E(ANGL)=1555.306 | | E(DIHE)=2298.178 E(IMPR)=368.426 E(VDW )=384.942 E(ELEC)=-16078.607 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=28.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.315 E(kin)=42.443 temperature=3.025 | | Etotal =165.731 grad(E)=0.309 E(BOND)=26.547 E(ANGL)=44.163 | | E(DIHE)=8.217 E(IMPR)=38.564 E(VDW )=36.772 E(ELEC)=109.577 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=7.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4550.490 E(kin)=5291.868 temperature=377.167 | | Etotal =-9842.358 grad(E)=29.912 E(BOND)=1738.854 E(ANGL)=1493.353 | | E(DIHE)=2279.672 E(IMPR)=375.727 E(VDW )=359.565 E(ELEC)=-16129.516 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=28.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4570.824 E(kin)=5264.743 temperature=375.234 | | Etotal =-9835.567 grad(E)=29.990 E(BOND)=1759.047 E(ANGL)=1530.623 | | E(DIHE)=2284.011 E(IMPR)=369.556 E(VDW )=412.402 E(ELEC)=-16229.905 | | E(HARM)=0.000 E(CDIH)=11.511 E(NCS )=0.000 E(NOE )=27.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.842 E(kin)=29.672 temperature=2.115 | | Etotal =35.848 grad(E)=0.106 E(BOND)=21.390 E(ANGL)=14.505 | | E(DIHE)=10.919 E(IMPR)=14.110 E(VDW )=49.356 E(ELEC)=53.477 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=3.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4420.324 E(kin)=5287.230 temperature=376.837 | | Etotal =-9707.554 grad(E)=30.179 E(BOND)=1778.522 E(ANGL)=1547.078 | | E(DIHE)=2293.456 E(IMPR)=368.803 E(VDW )=394.095 E(ELEC)=-16129.040 | | E(HARM)=0.000 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=27.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.734 E(kin)=41.800 temperature=2.979 | | Etotal =164.114 grad(E)=0.292 E(BOND)=28.495 E(ANGL)=38.804 | | E(DIHE)=11.373 E(IMPR)=32.529 E(VDW )=43.371 E(ELEC)=118.511 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4696.718 E(kin)=5232.220 temperature=372.916 | | Etotal =-9928.938 grad(E)=29.829 E(BOND)=1743.656 E(ANGL)=1559.991 | | E(DIHE)=2292.122 E(IMPR)=364.097 E(VDW )=438.192 E(ELEC)=-16356.928 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=22.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4597.957 E(kin)=5278.326 temperature=376.202 | | Etotal =-9876.283 grad(E)=29.975 E(BOND)=1763.098 E(ANGL)=1528.479 | | E(DIHE)=2280.892 E(IMPR)=371.683 E(VDW )=354.787 E(ELEC)=-16217.805 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=31.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.610 E(kin)=47.090 temperature=3.356 | | Etotal =66.209 grad(E)=0.143 E(BOND)=23.922 E(ANGL)=28.765 | | E(DIHE)=6.105 E(IMPR)=14.409 E(VDW )=34.773 E(ELEC)=71.800 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4464.732 E(kin)=5285.004 temperature=376.678 | | Etotal =-9749.736 grad(E)=30.128 E(BOND)=1774.666 E(ANGL)=1542.428 | | E(DIHE)=2290.315 E(IMPR)=369.523 E(VDW )=384.268 E(ELEC)=-16151.231 | | E(HARM)=0.000 E(CDIH)=11.450 E(NCS )=0.000 E(NOE )=28.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.299 E(kin)=43.355 temperature=3.090 | | Etotal =163.199 grad(E)=0.278 E(BOND)=28.225 E(ANGL)=37.430 | | E(DIHE)=11.659 E(IMPR)=29.104 E(VDW )=44.752 E(ELEC)=115.325 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=7.006 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.01494 0.03072 0.02469 ang. mom. [amu A/ps] : -97782.35775 26005.04792 5478.19684 kin. ener. [Kcal/mol] : 0.49969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-4804.921 E(kin)=4961.642 temperature=353.631 | | Etotal =-9766.563 grad(E)=29.828 E(BOND)=1711.911 E(ANGL)=1608.474 | | E(DIHE)=2292.122 E(IMPR)=509.736 E(VDW )=438.192 E(ELEC)=-16356.928 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=22.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5305.776 E(kin)=4887.513 temperature=348.348 | | Etotal =-10193.289 grad(E)=29.246 E(BOND)=1665.707 E(ANGL)=1444.421 | | E(DIHE)=2295.711 E(IMPR)=369.876 E(VDW )=423.248 E(ELEC)=-16429.536 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=23.885 | | 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)=-5119.283 E(kin)=4971.530 temperature=354.336 | | Etotal =-10090.813 grad(E)=29.326 E(BOND)=1729.620 E(ANGL)=1457.530 | | E(DIHE)=2284.968 E(IMPR)=384.073 E(VDW )=408.311 E(ELEC)=-16397.957 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=30.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.557 E(kin)=47.816 temperature=3.408 | | Etotal =124.713 grad(E)=0.329 E(BOND)=35.694 E(ANGL)=37.878 | | E(DIHE)=6.019 E(IMPR)=31.714 E(VDW )=19.060 E(ELEC)=60.355 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5335.993 E(kin)=4965.133 temperature=353.880 | | Etotal =-10301.126 grad(E)=28.529 E(BOND)=1683.739 E(ANGL)=1424.161 | | E(DIHE)=2288.195 E(IMPR)=353.700 E(VDW )=425.712 E(ELEC)=-16528.788 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=35.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5293.839 E(kin)=4914.464 temperature=350.268 | | Etotal =-10208.302 grad(E)=29.066 E(BOND)=1713.487 E(ANGL)=1427.672 | | E(DIHE)=2288.593 E(IMPR)=360.954 E(VDW )=448.800 E(ELEC)=-16488.302 | | E(HARM)=0.000 E(CDIH)=11.585 E(NCS )=0.000 E(NOE )=28.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.378 E(kin)=43.281 temperature=3.085 | | Etotal =49.316 grad(E)=0.443 E(BOND)=24.537 E(ANGL)=33.526 | | E(DIHE)=8.768 E(IMPR)=8.842 E(VDW )=12.896 E(ELEC)=39.297 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=2.288 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5206.561 E(kin)=4942.997 temperature=352.302 | | Etotal =-10149.558 grad(E)=29.196 E(BOND)=1721.554 E(ANGL)=1442.601 | | E(DIHE)=2286.780 E(IMPR)=372.513 E(VDW )=428.555 E(ELEC)=-16443.129 | | E(HARM)=0.000 E(CDIH)=12.001 E(NCS )=0.000 E(NOE )=29.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.189 E(kin)=53.795 temperature=3.834 | | Etotal =111.551 grad(E)=0.411 E(BOND)=31.672 E(ANGL)=38.759 | | E(DIHE)=7.736 E(IMPR)=25.992 E(VDW )=25.974 E(ELEC)=68.074 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=4.769 | | 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 570809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5337.944 E(kin)=4936.438 temperature=351.835 | | Etotal =-10274.382 grad(E)=28.863 E(BOND)=1707.255 E(ANGL)=1435.597 | | E(DIHE)=2276.373 E(IMPR)=334.442 E(VDW )=529.968 E(ELEC)=-16597.222 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=25.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5356.892 E(kin)=4910.804 temperature=350.008 | | Etotal =-10267.697 grad(E)=29.027 E(BOND)=1713.734 E(ANGL)=1431.998 | | E(DIHE)=2285.385 E(IMPR)=350.584 E(VDW )=488.788 E(ELEC)=-16577.659 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=27.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.719 E(kin)=34.966 temperature=2.492 | | Etotal =37.285 grad(E)=0.327 E(BOND)=24.562 E(ANGL)=31.794 | | E(DIHE)=14.829 E(IMPR)=15.230 E(VDW )=44.723 E(ELEC)=29.684 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5256.671 E(kin)=4932.266 temperature=351.537 | | Etotal =-10188.937 grad(E)=29.140 E(BOND)=1718.947 E(ANGL)=1439.067 | | E(DIHE)=2286.315 E(IMPR)=365.204 E(VDW )=448.633 E(ELEC)=-16487.972 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=28.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.860 E(kin)=50.667 temperature=3.611 | | Etotal =108.907 grad(E)=0.393 E(BOND)=29.723 E(ANGL)=36.925 | | E(DIHE)=10.660 E(IMPR)=25.191 E(VDW )=43.849 E(ELEC)=86.052 | | E(HARM)=0.000 E(CDIH)=3.172 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 | ------------------------------------------------------------------------------- NBONDS: found 572182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5410.948 E(kin)=4935.985 temperature=351.802 | | Etotal =-10346.933 grad(E)=28.941 E(BOND)=1742.214 E(ANGL)=1419.358 | | E(DIHE)=2286.037 E(IMPR)=332.287 E(VDW )=530.243 E(ELEC)=-16690.541 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=21.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5360.001 E(kin)=4920.581 temperature=350.704 | | Etotal =-10280.582 grad(E)=29.037 E(BOND)=1718.530 E(ANGL)=1440.658 | | E(DIHE)=2280.907 E(IMPR)=348.337 E(VDW )=499.897 E(ELEC)=-16613.280 | | E(HARM)=0.000 E(CDIH)=11.559 E(NCS )=0.000 E(NOE )=32.811 | | 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)=29.410 E(kin)=33.327 temperature=2.375 | | Etotal =45.969 grad(E)=0.224 E(BOND)=25.512 E(ANGL)=28.880 | | E(DIHE)=5.408 E(IMPR)=9.126 E(VDW )=30.514 E(ELEC)=36.023 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=8.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5282.504 E(kin)=4929.345 temperature=351.329 | | Etotal =-10211.848 grad(E)=29.114 E(BOND)=1718.843 E(ANGL)=1439.464 | | E(DIHE)=2284.963 E(IMPR)=360.987 E(VDW )=461.449 E(ELEC)=-16519.299 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.326 E(kin)=47.208 temperature=3.365 | | Etotal =104.874 grad(E)=0.361 E(BOND)=28.729 E(ANGL)=35.094 | | E(DIHE)=9.900 E(IMPR)=23.454 E(VDW )=46.557 E(ELEC)=93.927 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=6.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.06868 0.03978 -0.04118 ang. mom. [amu A/ps] : 27218.68764 -24514.88690 -32735.93199 kin. ener. [Kcal/mol] : 2.24846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-5580.846 E(kin)=4618.742 temperature=329.191 | | Etotal =-10199.588 grad(E)=28.968 E(BOND)=1708.889 E(ANGL)=1467.114 | | E(DIHE)=2286.037 E(IMPR)=465.201 E(VDW )=530.243 E(ELEC)=-16690.541 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=21.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6076.235 E(kin)=4589.460 temperature=327.105 | | Etotal =-10665.695 grad(E)=27.788 E(BOND)=1598.772 E(ANGL)=1340.873 | | E(DIHE)=2294.642 E(IMPR)=336.553 E(VDW )=470.598 E(ELEC)=-16751.575 | | E(HARM)=0.000 E(CDIH)=9.961 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5922.999 E(kin)=4619.212 temperature=329.225 | | Etotal =-10542.211 grad(E)=28.172 E(BOND)=1625.423 E(ANGL)=1379.192 | | E(DIHE)=2296.015 E(IMPR)=361.383 E(VDW )=439.711 E(ELEC)=-16685.152 | | E(HARM)=0.000 E(CDIH)=11.073 E(NCS )=0.000 E(NOE )=30.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.810 E(kin)=52.548 temperature=3.745 | | Etotal =121.727 grad(E)=0.281 E(BOND)=27.717 E(ANGL)=49.269 | | E(DIHE)=5.320 E(IMPR)=28.879 E(VDW )=53.231 E(ELEC)=32.479 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6206.021 E(kin)=4640.164 temperature=330.718 | | Etotal =-10846.185 grad(E)=27.639 E(BOND)=1599.513 E(ANGL)=1279.529 | | E(DIHE)=2285.748 E(IMPR)=344.776 E(VDW )=576.884 E(ELEC)=-16973.724 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=33.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6136.559 E(kin)=4577.799 temperature=326.273 | | Etotal =-10714.358 grad(E)=27.827 E(BOND)=1597.856 E(ANGL)=1342.275 | | E(DIHE)=2283.795 E(IMPR)=343.152 E(VDW )=538.684 E(ELEC)=-16861.541 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=31.303 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.020 E(kin)=31.551 temperature=2.249 | | Etotal =42.764 grad(E)=0.221 E(BOND)=24.002 E(ANGL)=22.498 | | E(DIHE)=8.028 E(IMPR)=10.289 E(VDW )=28.545 E(ELEC)=57.278 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6029.779 E(kin)=4598.506 temperature=327.749 | | Etotal =-10628.285 grad(E)=27.999 E(BOND)=1611.639 E(ANGL)=1360.734 | | E(DIHE)=2289.905 E(IMPR)=352.268 E(VDW )=489.198 E(ELEC)=-16773.347 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=30.723 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.445 E(kin)=48.032 temperature=3.423 | | Etotal =125.426 grad(E)=0.306 E(BOND)=29.362 E(ANGL)=42.515 | | E(DIHE)=9.149 E(IMPR)=23.517 E(VDW )=65.369 E(ELEC)=99.730 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6228.816 E(kin)=4582.493 temperature=326.608 | | Etotal =-10811.309 grad(E)=27.892 E(BOND)=1579.529 E(ANGL)=1332.776 | | E(DIHE)=2285.834 E(IMPR)=351.521 E(VDW )=510.614 E(ELEC)=-16915.766 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=30.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6224.816 E(kin)=4561.744 temperature=325.129 | | Etotal =-10786.561 grad(E)=27.677 E(BOND)=1577.959 E(ANGL)=1319.150 | | E(DIHE)=2290.322 E(IMPR)=347.076 E(VDW )=593.576 E(ELEC)=-16954.022 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=28.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.270 E(kin)=45.182 temperature=3.220 | | Etotal =54.117 grad(E)=0.347 E(BOND)=25.390 E(ANGL)=29.005 | | E(DIHE)=11.237 E(IMPR)=18.717 E(VDW )=33.943 E(ELEC)=24.235 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6094.791 E(kin)=4586.252 temperature=326.876 | | Etotal =-10681.043 grad(E)=27.892 E(BOND)=1600.413 E(ANGL)=1346.872 | | E(DIHE)=2290.044 E(IMPR)=350.537 E(VDW )=523.990 E(ELEC)=-16833.572 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=30.122 | | 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)=157.311 E(kin)=50.188 temperature=3.577 | | Etotal =130.503 grad(E)=0.355 E(BOND)=32.276 E(ANGL)=43.240 | | E(DIHE)=9.896 E(IMPR)=22.169 E(VDW )=75.192 E(ELEC)=118.662 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6235.855 E(kin)=4516.999 temperature=321.940 | | Etotal =-10752.854 grad(E)=28.093 E(BOND)=1596.098 E(ANGL)=1396.252 | | E(DIHE)=2291.851 E(IMPR)=321.687 E(VDW )=478.318 E(ELEC)=-16888.313 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=41.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6253.914 E(kin)=4559.807 temperature=324.991 | | Etotal =-10813.721 grad(E)=27.670 E(BOND)=1576.347 E(ANGL)=1342.627 | | E(DIHE)=2292.121 E(IMPR)=341.498 E(VDW )=493.204 E(ELEC)=-16906.973 | | E(HARM)=0.000 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=35.818 | | 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)=14.891 E(kin)=33.800 temperature=2.409 | | Etotal =36.148 grad(E)=0.308 E(BOND)=30.054 E(ANGL)=29.408 | | E(DIHE)=6.665 E(IMPR)=16.661 E(VDW )=13.153 E(ELEC)=17.904 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=6.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6134.572 E(kin)=4579.641 temperature=326.405 | | Etotal =-10714.213 grad(E)=27.837 E(BOND)=1594.396 E(ANGL)=1345.811 | | E(DIHE)=2290.563 E(IMPR)=348.277 E(VDW )=516.294 E(ELEC)=-16851.922 | | E(HARM)=0.000 E(CDIH)=10.822 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 200 steps ----------------------- | E(kin)+E(total)=152.850 E(kin)=48.019 temperature=3.422 | | Etotal =128.064 grad(E)=0.357 E(BOND)=33.402 E(ANGL)=40.273 | | E(DIHE)=9.239 E(IMPR)=21.291 E(VDW )=66.793 E(ELEC)=107.939 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.02916 -0.00584 -0.01125 ang. mom. [amu A/ps] : 77824.36537 102862.82454 -12613.27200 kin. ener. [Kcal/mol] : 0.28425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-6367.624 E(kin)=4240.978 temperature=302.267 | | Etotal =-10608.602 grad(E)=28.317 E(BOND)=1567.883 E(ANGL)=1443.440 | | E(DIHE)=2291.851 E(IMPR)=446.966 E(VDW )=478.318 E(ELEC)=-16888.313 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=41.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6890.036 E(kin)=4219.834 temperature=300.760 | | Etotal =-11109.870 grad(E)=27.122 E(BOND)=1498.975 E(ANGL)=1293.082 | | E(DIHE)=2289.027 E(IMPR)=328.614 E(VDW )=489.627 E(ELEC)=-17062.638 | | E(HARM)=0.000 E(CDIH)=19.277 E(NCS )=0.000 E(NOE )=34.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6704.327 E(kin)=4272.895 temperature=304.542 | | Etotal =-10977.222 grad(E)=27.406 E(BOND)=1529.753 E(ANGL)=1317.708 | | E(DIHE)=2291.369 E(IMPR)=353.283 E(VDW )=455.740 E(ELEC)=-16976.574 | | E(HARM)=0.000 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=38.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.980 E(kin)=47.098 temperature=3.357 | | Etotal =146.920 grad(E)=0.438 E(BOND)=31.417 E(ANGL)=38.986 | | E(DIHE)=6.863 E(IMPR)=29.871 E(VDW )=13.705 E(ELEC)=63.947 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7009.434 E(kin)=4156.310 temperature=296.233 | | Etotal =-11165.744 grad(E)=27.007 E(BOND)=1542.430 E(ANGL)=1260.804 | | E(DIHE)=2305.270 E(IMPR)=315.812 E(VDW )=623.691 E(ELEC)=-17261.830 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=36.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6956.584 E(kin)=4221.618 temperature=300.887 | | Etotal =-11178.202 grad(E)=26.999 E(BOND)=1508.706 E(ANGL)=1268.424 | | E(DIHE)=2303.518 E(IMPR)=316.304 E(VDW )=570.381 E(ELEC)=-17193.257 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=35.934 | | 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)=53.868 E(kin)=34.156 temperature=2.434 | | Etotal =60.211 grad(E)=0.289 E(BOND)=27.404 E(ANGL)=23.012 | | E(DIHE)=8.788 E(IMPR)=12.882 E(VDW )=29.112 E(ELEC)=56.113 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=2.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6830.456 E(kin)=4247.256 temperature=302.715 | | Etotal =-11077.712 grad(E)=27.202 E(BOND)=1519.229 E(ANGL)=1293.066 | | E(DIHE)=2297.443 E(IMPR)=334.793 E(VDW )=513.060 E(ELEC)=-17084.916 | | E(HARM)=0.000 E(CDIH)=12.195 E(NCS )=0.000 E(NOE )=37.417 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.298 E(kin)=48.474 temperature=3.455 | | Etotal =150.677 grad(E)=0.424 E(BOND)=31.301 E(ANGL)=40.397 | | E(DIHE)=9.953 E(IMPR)=29.512 E(VDW )=61.671 E(ELEC)=123.923 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7056.106 E(kin)=4238.525 temperature=302.092 | | Etotal =-11294.631 grad(E)=26.718 E(BOND)=1462.721 E(ANGL)=1244.520 | | E(DIHE)=2301.373 E(IMPR)=301.715 E(VDW )=501.323 E(ELEC)=-17153.982 | | E(HARM)=0.000 E(CDIH)=16.648 E(NCS )=0.000 E(NOE )=31.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7010.488 E(kin)=4217.505 temperature=300.594 | | Etotal =-11227.993 grad(E)=26.902 E(BOND)=1514.283 E(ANGL)=1267.548 | | E(DIHE)=2301.380 E(IMPR)=307.969 E(VDW )=588.693 E(ELEC)=-17248.361 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=29.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.494 E(kin)=29.115 temperature=2.075 | | Etotal =42.062 grad(E)=0.250 E(BOND)=28.738 E(ANGL)=24.911 | | E(DIHE)=5.986 E(IMPR)=9.369 E(VDW )=47.292 E(ELEC)=37.435 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=4.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6890.467 E(kin)=4237.339 temperature=302.008 | | Etotal =-11127.806 grad(E)=27.102 E(BOND)=1517.580 E(ANGL)=1284.560 | | E(DIHE)=2298.755 E(IMPR)=325.852 E(VDW )=538.271 E(ELEC)=-17139.397 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.907 E(kin)=45.230 temperature=3.224 | | Etotal =144.029 grad(E)=0.401 E(BOND)=30.559 E(ANGL)=37.941 | | E(DIHE)=9.024 E(IMPR)=27.745 E(VDW )=67.470 E(ELEC)=129.002 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7118.917 E(kin)=4222.655 temperature=300.961 | | Etotal =-11341.572 grad(E)=26.569 E(BOND)=1508.726 E(ANGL)=1250.652 | | E(DIHE)=2285.755 E(IMPR)=304.074 E(VDW )=584.369 E(ELEC)=-17319.712 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=30.752 | | 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)=-7089.676 E(kin)=4215.924 temperature=300.481 | | Etotal =-11305.600 grad(E)=26.736 E(BOND)=1491.600 E(ANGL)=1257.003 | | E(DIHE)=2300.643 E(IMPR)=304.137 E(VDW )=513.476 E(ELEC)=-17214.438 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=29.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.241 E(kin)=23.162 temperature=1.651 | | Etotal =26.037 grad(E)=0.210 E(BOND)=20.474 E(ANGL)=26.973 | | E(DIHE)=8.762 E(IMPR)=9.497 E(VDW )=43.180 E(ELEC)=71.474 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6940.269 E(kin)=4231.985 temperature=301.626 | | Etotal =-11172.254 grad(E)=27.011 E(BOND)=1511.085 E(ANGL)=1277.671 | | E(DIHE)=2299.227 E(IMPR)=320.423 E(VDW )=532.072 E(ELEC)=-17158.157 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=33.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.693 E(kin)=41.886 temperature=2.985 | | Etotal =147.155 grad(E)=0.396 E(BOND)=30.525 E(ANGL)=37.469 | | E(DIHE)=8.996 E(IMPR)=26.236 E(VDW )=63.211 E(ELEC)=121.713 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=5.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.02367 -0.01220 0.03993 ang. mom. [amu A/ps] :-117978.44600 6137.67109-126055.44357 kin. ener. [Kcal/mol] : 0.64790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-7371.636 E(kin)=3857.135 temperature=274.910 | | Etotal =-11228.771 grad(E)=26.989 E(BOND)=1482.523 E(ANGL)=1298.703 | | E(DIHE)=2285.755 E(IMPR)=395.025 E(VDW )=584.369 E(ELEC)=-17319.712 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=30.752 | | 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 584601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7792.476 E(kin)=3888.284 temperature=277.130 | | Etotal =-11680.760 grad(E)=26.088 E(BOND)=1422.684 E(ANGL)=1164.796 | | E(DIHE)=2292.638 E(IMPR)=299.026 E(VDW )=593.907 E(ELEC)=-17498.855 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=34.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7638.658 E(kin)=3910.509 temperature=278.714 | | Etotal =-11549.167 grad(E)=26.243 E(BOND)=1456.712 E(ANGL)=1205.147 | | E(DIHE)=2294.889 E(IMPR)=313.389 E(VDW )=569.951 E(ELEC)=-17430.783 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=29.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.286 E(kin)=37.551 temperature=2.676 | | Etotal =113.709 grad(E)=0.276 E(BOND)=30.322 E(ANGL)=39.382 | | E(DIHE)=4.727 E(IMPR)=21.184 E(VDW )=22.408 E(ELEC)=77.460 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7842.791 E(kin)=3853.997 temperature=274.686 | | Etotal =-11696.788 grad(E)=25.819 E(BOND)=1438.688 E(ANGL)=1160.447 | | E(DIHE)=2298.119 E(IMPR)=293.275 E(VDW )=618.393 E(ELEC)=-17558.027 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=41.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7810.702 E(kin)=3863.589 temperature=275.370 | | Etotal =-11674.292 grad(E)=25.983 E(BOND)=1441.865 E(ANGL)=1169.120 | | E(DIHE)=2299.858 E(IMPR)=291.118 E(VDW )=609.823 E(ELEC)=-17532.859 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=34.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.779 E(kin)=23.030 temperature=1.641 | | Etotal =31.389 grad(E)=0.128 E(BOND)=25.761 E(ANGL)=19.738 | | E(DIHE)=5.880 E(IMPR)=11.627 E(VDW )=9.806 E(ELEC)=37.552 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=5.943 | | 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)=-7724.680 E(kin)=3887.049 temperature=277.042 | | Etotal =-11611.729 grad(E)=26.113 E(BOND)=1449.288 E(ANGL)=1187.134 | | E(DIHE)=2297.373 E(IMPR)=302.254 E(VDW )=589.887 E(ELEC)=-17481.821 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=31.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.047 E(kin)=38.995 temperature=2.779 | | Etotal =104.267 grad(E)=0.251 E(BOND)=29.097 E(ANGL)=35.983 | | E(DIHE)=5.885 E(IMPR)=20.396 E(VDW )=26.393 E(ELEC)=79.435 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=5.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7914.842 E(kin)=3850.576 temperature=274.442 | | Etotal =-11765.418 grad(E)=25.850 E(BOND)=1415.716 E(ANGL)=1194.606 | | E(DIHE)=2297.109 E(IMPR)=311.518 E(VDW )=702.441 E(ELEC)=-17731.458 | | E(HARM)=0.000 E(CDIH)=10.224 E(NCS )=0.000 E(NOE )=34.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7867.593 E(kin)=3867.433 temperature=275.643 | | Etotal =-11735.026 grad(E)=25.882 E(BOND)=1438.582 E(ANGL)=1164.637 | | E(DIHE)=2300.768 E(IMPR)=304.741 E(VDW )=644.688 E(ELEC)=-17638.400 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=38.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.183 E(kin)=20.084 temperature=1.431 | | Etotal =30.189 grad(E)=0.138 E(BOND)=24.456 E(ANGL)=17.267 | | E(DIHE)=6.014 E(IMPR)=10.622 E(VDW )=27.629 E(ELEC)=51.912 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=2.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7772.318 E(kin)=3880.510 temperature=276.576 | | Etotal =-11652.828 grad(E)=26.036 E(BOND)=1445.719 E(ANGL)=1179.635 | | E(DIHE)=2298.505 E(IMPR)=303.083 E(VDW )=608.154 E(ELEC)=-17534.014 | | E(HARM)=0.000 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=34.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.605 E(kin)=35.124 temperature=2.503 | | Etotal =104.545 grad(E)=0.246 E(BOND)=28.094 E(ANGL)=32.787 | | E(DIHE)=6.140 E(IMPR)=17.785 E(VDW )=37.232 E(ELEC)=102.729 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=5.855 | | 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 587791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8002.528 E(kin)=3862.982 temperature=275.326 | | Etotal =-11865.510 grad(E)=25.712 E(BOND)=1412.191 E(ANGL)=1181.405 | | E(DIHE)=2291.281 E(IMPR)=291.269 E(VDW )=740.813 E(ELEC)=-17822.754 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=30.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7949.737 E(kin)=3869.647 temperature=275.801 | | Etotal =-11819.384 grad(E)=25.730 E(BOND)=1430.348 E(ANGL)=1162.119 | | E(DIHE)=2294.927 E(IMPR)=295.050 E(VDW )=728.100 E(ELEC)=-17774.394 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=34.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.419 E(kin)=18.810 temperature=1.341 | | Etotal =35.036 grad(E)=0.194 E(BOND)=23.177 E(ANGL)=22.175 | | E(DIHE)=6.796 E(IMPR)=11.176 E(VDW )=19.016 E(ELEC)=41.521 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7816.673 E(kin)=3877.794 temperature=276.382 | | Etotal =-11694.467 grad(E)=25.959 E(BOND)=1441.876 E(ANGL)=1175.256 | | E(DIHE)=2297.610 E(IMPR)=301.075 E(VDW )=638.140 E(ELEC)=-17594.109 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=34.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.825 E(kin)=32.184 temperature=2.294 | | Etotal =117.071 grad(E)=0.269 E(BOND)=27.759 E(ANGL)=31.412 | | E(DIHE)=6.498 E(IMPR)=16.750 E(VDW )=61.868 E(ELEC)=138.492 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.04830 0.02193 -0.01228 ang. mom. [amu A/ps] : 125176.72444 65427.67934 28429.41675 kin. ener. [Kcal/mol] : 0.83383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-8231.429 E(kin)=3528.996 temperature=251.522 | | Etotal =-11760.425 grad(E)=26.263 E(BOND)=1388.082 E(ANGL)=1224.415 | | E(DIHE)=2291.281 E(IMPR)=377.452 E(VDW )=740.813 E(ELEC)=-17822.754 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=30.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8670.867 E(kin)=3529.566 temperature=251.563 | | Etotal =-12200.434 grad(E)=25.189 E(BOND)=1367.914 E(ANGL)=1008.341 | | E(DIHE)=2302.827 E(IMPR)=309.532 E(VDW )=694.367 E(ELEC)=-17934.736 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=38.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8501.213 E(kin)=3561.024 temperature=253.805 | | Etotal =-12062.237 grad(E)=25.566 E(BOND)=1384.385 E(ANGL)=1092.415 | | E(DIHE)=2300.395 E(IMPR)=299.134 E(VDW )=715.284 E(ELEC)=-17899.468 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=33.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.197 E(kin)=31.169 temperature=2.222 | | Etotal =108.095 grad(E)=0.311 E(BOND)=29.138 E(ANGL)=33.022 | | E(DIHE)=6.031 E(IMPR)=14.555 E(VDW )=18.799 E(ELEC)=48.399 | | E(HARM)=0.000 E(CDIH)=2.860 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 | ------------------------------------------------------------------------------- NBONDS: found 589827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8770.062 E(kin)=3510.959 temperature=250.236 | | Etotal =-12281.021 grad(E)=25.035 E(BOND)=1341.296 E(ANGL)=1089.100 | | E(DIHE)=2294.158 E(IMPR)=263.082 E(VDW )=664.892 E(ELEC)=-17981.064 | | E(HARM)=0.000 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=34.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8723.087 E(kin)=3519.537 temperature=250.848 | | Etotal =-12242.624 grad(E)=25.179 E(BOND)=1361.137 E(ANGL)=1073.005 | | E(DIHE)=2308.319 E(IMPR)=282.802 E(VDW )=664.826 E(ELEC)=-17979.803 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=35.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.257 E(kin)=15.174 temperature=1.081 | | Etotal =27.347 grad(E)=0.133 E(BOND)=26.283 E(ANGL)=26.693 | | E(DIHE)=8.346 E(IMPR)=15.571 E(VDW )=14.063 E(ELEC)=22.172 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8612.150 E(kin)=3540.280 temperature=252.326 | | Etotal =-12152.430 grad(E)=25.373 E(BOND)=1372.761 E(ANGL)=1082.710 | | E(DIHE)=2304.357 E(IMPR)=290.968 E(VDW )=690.055 E(ELEC)=-17939.636 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=34.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.817 E(kin)=32.112 temperature=2.289 | | Etotal =119.796 grad(E)=0.307 E(BOND)=30.084 E(ANGL)=31.554 | | E(DIHE)=8.289 E(IMPR)=17.141 E(VDW )=30.201 E(ELEC)=55.050 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=4.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8827.754 E(kin)=3487.027 temperature=248.531 | | Etotal =-12314.781 grad(E)=25.001 E(BOND)=1351.306 E(ANGL)=1057.116 | | E(DIHE)=2299.163 E(IMPR)=293.211 E(VDW )=728.673 E(ELEC)=-18095.788 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=36.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8818.874 E(kin)=3514.130 temperature=250.463 | | Etotal =-12333.004 grad(E)=25.006 E(BOND)=1354.632 E(ANGL)=1072.887 | | E(DIHE)=2295.040 E(IMPR)=280.908 E(VDW )=705.885 E(ELEC)=-18085.007 | | E(HARM)=0.000 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=31.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.668 E(kin)=23.239 temperature=1.656 | | Etotal =33.192 grad(E)=0.144 E(BOND)=17.806 E(ANGL)=17.755 | | E(DIHE)=5.193 E(IMPR)=13.217 E(VDW )=23.080 E(ELEC)=45.708 | | E(HARM)=0.000 E(CDIH)=2.670 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 150 steps ----------------------------- | E(kin)+E(total)=-8681.058 E(kin)=3531.563 temperature=251.705 | | Etotal =-12212.622 grad(E)=25.250 E(BOND)=1366.718 E(ANGL)=1079.436 | | E(DIHE)=2301.252 E(IMPR)=287.615 E(VDW )=695.332 E(ELEC)=-17988.093 | | E(HARM)=0.000 E(CDIH)=11.681 E(NCS )=0.000 E(NOE )=33.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.312 E(kin)=31.929 temperature=2.276 | | Etotal =131.075 grad(E)=0.316 E(BOND)=27.966 E(ANGL)=28.112 | | E(DIHE)=8.607 E(IMPR)=16.631 E(VDW )=29.005 E(ELEC)=86.098 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=4.444 | | 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 592211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8821.089 E(kin)=3530.896 temperature=251.658 | | Etotal =-12351.986 grad(E)=24.941 E(BOND)=1370.620 E(ANGL)=1082.562 | | E(DIHE)=2300.307 E(IMPR)=259.809 E(VDW )=767.944 E(ELEC)=-18181.811 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=33.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8823.996 E(kin)=3508.324 temperature=250.049 | | Etotal =-12332.320 grad(E)=24.986 E(BOND)=1361.843 E(ANGL)=1069.207 | | E(DIHE)=2314.748 E(IMPR)=270.171 E(VDW )=755.910 E(ELEC)=-18147.127 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=30.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.562 E(kin)=21.421 temperature=1.527 | | Etotal =22.709 grad(E)=0.116 E(BOND)=20.916 E(ANGL)=19.913 | | E(DIHE)=7.173 E(IMPR)=12.349 E(VDW )=11.812 E(ELEC)=24.736 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8716.793 E(kin)=3525.754 temperature=251.291 | | Etotal =-12242.546 grad(E)=25.184 E(BOND)=1365.499 E(ANGL)=1076.879 | | E(DIHE)=2304.626 E(IMPR)=283.254 E(VDW )=710.476 E(ELEC)=-18027.851 | | E(HARM)=0.000 E(CDIH)=11.903 E(NCS )=0.000 E(NOE )=32.669 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.409 E(kin)=31.314 temperature=2.232 | | Etotal =125.303 grad(E)=0.302 E(BOND)=26.465 E(ANGL)=26.673 | | E(DIHE)=10.128 E(IMPR)=17.396 E(VDW )=36.796 E(ELEC)=102.249 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.02430 0.02334 -0.00053 ang. mom. [amu A/ps] : 15322.68794 9980.42474 8381.36071 kin. ener. [Kcal/mol] : 0.31944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-9119.075 E(kin)=3139.846 temperature=223.786 | | Etotal =-12258.921 grad(E)=25.772 E(BOND)=1347.790 E(ANGL)=1122.448 | | E(DIHE)=2300.307 E(IMPR)=335.817 E(VDW )=767.944 E(ELEC)=-18181.811 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=33.490 | | 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 593628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9508.234 E(kin)=3168.539 temperature=225.831 | | Etotal =-12676.774 grad(E)=24.350 E(BOND)=1291.379 E(ANGL)=1030.475 | | E(DIHE)=2290.171 E(IMPR)=258.041 E(VDW )=741.875 E(ELEC)=-18331.896 | | E(HARM)=0.000 E(CDIH)=11.375 E(NCS )=0.000 E(NOE )=31.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9364.743 E(kin)=3204.499 temperature=228.394 | | Etotal =-12569.242 grad(E)=24.462 E(BOND)=1313.621 E(ANGL)=1012.617 | | E(DIHE)=2308.812 E(IMPR)=266.212 E(VDW )=733.246 E(ELEC)=-18245.378 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=29.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.055 E(kin)=32.415 temperature=2.310 | | Etotal =101.586 grad(E)=0.360 E(BOND)=22.812 E(ANGL)=31.785 | | E(DIHE)=10.008 E(IMPR)=14.979 E(VDW )=15.603 E(ELEC)=43.998 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=5.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9610.564 E(kin)=3168.198 temperature=225.807 | | Etotal =-12778.762 grad(E)=23.832 E(BOND)=1271.654 E(ANGL)=983.948 | | E(DIHE)=2302.981 E(IMPR)=263.872 E(VDW )=812.597 E(ELEC)=-18454.146 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9567.992 E(kin)=3168.794 temperature=225.849 | | Etotal =-12736.787 grad(E)=24.081 E(BOND)=1285.268 E(ANGL)=971.167 | | E(DIHE)=2304.791 E(IMPR)=258.562 E(VDW )=800.800 E(ELEC)=-18398.683 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=31.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.298 E(kin)=21.503 temperature=1.533 | | Etotal =32.315 grad(E)=0.275 E(BOND)=21.736 E(ANGL)=18.187 | | E(DIHE)=6.106 E(IMPR)=6.942 E(VDW )=19.925 E(ELEC)=39.149 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=2.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9466.368 E(kin)=3186.647 temperature=227.122 | | Etotal =-12653.014 grad(E)=24.272 E(BOND)=1299.444 E(ANGL)=991.892 | | E(DIHE)=2306.801 E(IMPR)=262.387 E(VDW )=767.023 E(ELEC)=-18322.030 | | E(HARM)=0.000 E(CDIH)=10.962 E(NCS )=0.000 E(NOE )=30.507 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.816 E(kin)=32.791 temperature=2.337 | | Etotal =112.693 grad(E)=0.373 E(BOND)=26.408 E(ANGL)=33.167 | | E(DIHE)=8.530 E(IMPR)=12.285 E(VDW )=38.225 E(ELEC)=87.234 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9719.852 E(kin)=3175.120 temperature=226.300 | | Etotal =-12894.972 grad(E)=23.580 E(BOND)=1240.730 E(ANGL)=962.414 | | E(DIHE)=2290.692 E(IMPR)=254.552 E(VDW )=805.554 E(ELEC)=-18493.882 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=38.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9646.205 E(kin)=3170.365 temperature=225.961 | | Etotal =-12816.570 grad(E)=23.945 E(BOND)=1275.659 E(ANGL)=970.490 | | E(DIHE)=2302.771 E(IMPR)=256.580 E(VDW )=773.244 E(ELEC)=-18442.549 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=36.414 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.701 E(kin)=23.738 temperature=1.692 | | Etotal =46.416 grad(E)=0.258 E(BOND)=18.449 E(ANGL)=18.637 | | E(DIHE)=5.578 E(IMPR)=12.689 E(VDW )=21.010 E(ELEC)=43.635 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=6.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9526.313 E(kin)=3181.219 temperature=226.735 | | Etotal =-12707.533 grad(E)=24.163 E(BOND)=1291.516 E(ANGL)=984.758 | | E(DIHE)=2305.458 E(IMPR)=260.451 E(VDW )=769.097 E(ELEC)=-18362.203 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=32.476 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.736 E(kin)=31.042 temperature=2.212 | | Etotal =123.001 grad(E)=0.372 E(BOND)=26.535 E(ANGL)=30.837 | | E(DIHE)=7.905 E(IMPR)=12.719 E(VDW )=33.613 E(ELEC)=94.528 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=5.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9716.553 E(kin)=3160.716 temperature=225.274 | | Etotal =-12877.269 grad(E)=23.883 E(BOND)=1273.125 E(ANGL)=972.069 | | E(DIHE)=2293.281 E(IMPR)=250.695 E(VDW )=865.815 E(ELEC)=-18565.552 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=26.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9692.637 E(kin)=3156.986 temperature=225.008 | | Etotal =-12849.624 grad(E)=23.870 E(BOND)=1279.557 E(ANGL)=967.268 | | E(DIHE)=2297.190 E(IMPR)=259.298 E(VDW )=836.377 E(ELEC)=-18530.589 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=31.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.648 E(kin)=19.810 temperature=1.412 | | Etotal =22.125 grad(E)=0.178 E(BOND)=15.853 E(ANGL)=17.176 | | E(DIHE)=4.903 E(IMPR)=9.570 E(VDW )=16.719 E(ELEC)=37.681 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=3.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9567.894 E(kin)=3175.161 temperature=226.303 | | Etotal =-12743.056 grad(E)=24.089 E(BOND)=1288.526 E(ANGL)=980.385 | | E(DIHE)=2303.391 E(IMPR)=260.163 E(VDW )=785.917 E(ELEC)=-18404.300 | | E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=32.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.967 E(kin)=30.511 temperature=2.175 | | Etotal =123.511 grad(E)=0.358 E(BOND)=24.854 E(ANGL)=29.057 | | E(DIHE)=8.105 E(IMPR)=12.020 E(VDW )=42.023 E(ELEC)=111.234 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=5.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.01891 -0.01916 0.02136 ang. mom. [amu A/ps] : 14201.45748 -9492.61976 58381.97856 kin. ener. [Kcal/mol] : 0.33208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-10051.301 E(kin)=2792.380 temperature=199.021 | | Etotal =-12843.681 grad(E)=24.058 E(BOND)=1253.131 E(ANGL)=1010.665 | | E(DIHE)=2293.281 E(IMPR)=265.682 E(VDW )=865.815 E(ELEC)=-18565.552 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=26.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10342.271 E(kin)=2822.856 temperature=201.193 | | Etotal =-13165.127 grad(E)=22.594 E(BOND)=1195.880 E(ANGL)=895.343 | | E(DIHE)=2294.201 E(IMPR)=245.688 E(VDW )=771.405 E(ELEC)=-18612.284 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=39.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10232.353 E(kin)=2841.318 temperature=202.509 | | Etotal =-13073.672 grad(E)=23.145 E(BOND)=1215.454 E(ANGL)=922.930 | | E(DIHE)=2298.549 E(IMPR)=247.237 E(VDW )=794.391 E(ELEC)=-18591.008 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=30.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.968 E(kin)=27.076 temperature=1.930 | | Etotal =68.714 grad(E)=0.265 E(BOND)=29.613 E(ANGL)=20.121 | | E(DIHE)=5.421 E(IMPR)=7.122 E(VDW )=34.590 E(ELEC)=20.955 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10458.587 E(kin)=2798.793 temperature=199.478 | | Etotal =-13257.380 grad(E)=22.791 E(BOND)=1220.895 E(ANGL)=883.731 | | E(DIHE)=2299.064 E(IMPR)=259.476 E(VDW )=893.851 E(ELEC)=-18859.519 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=36.335 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10401.171 E(kin)=2820.082 temperature=200.996 | | Etotal =-13221.253 grad(E)=22.792 E(BOND)=1201.128 E(ANGL)=887.880 | | E(DIHE)=2294.361 E(IMPR)=238.449 E(VDW )=813.891 E(ELEC)=-18701.155 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=34.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.681 E(kin)=21.513 temperature=1.533 | | Etotal =43.104 grad(E)=0.198 E(BOND)=31.409 E(ANGL)=17.353 | | E(DIHE)=6.491 E(IMPR)=9.897 E(VDW )=38.330 E(ELEC)=72.156 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10316.762 E(kin)=2830.700 temperature=201.752 | | Etotal =-13147.462 grad(E)=22.968 E(BOND)=1208.291 E(ANGL)=905.405 | | E(DIHE)=2296.455 E(IMPR)=242.843 E(VDW )=804.141 E(ELEC)=-18646.081 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=32.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.555 E(kin)=26.659 temperature=1.900 | | Etotal =93.460 grad(E)=0.293 E(BOND)=31.353 E(ANGL)=25.693 | | E(DIHE)=6.336 E(IMPR)=9.677 E(VDW )=37.787 E(ELEC)=76.524 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10536.558 E(kin)=2808.777 temperature=200.190 | | Etotal =-13345.335 grad(E)=22.465 E(BOND)=1198.554 E(ANGL)=904.631 | | E(DIHE)=2263.855 E(IMPR)=219.880 E(VDW )=941.891 E(ELEC)=-18908.611 | | E(HARM)=0.000 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=25.337 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10516.636 E(kin)=2816.111 temperature=200.713 | | Etotal =-13332.748 grad(E)=22.505 E(BOND)=1194.176 E(ANGL)=862.878 | | E(DIHE)=2282.413 E(IMPR)=230.877 E(VDW )=908.681 E(ELEC)=-18853.549 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=31.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.755 E(kin)=20.342 temperature=1.450 | | Etotal =26.162 grad(E)=0.160 E(BOND)=27.750 E(ANGL)=17.612 | | E(DIHE)=9.538 E(IMPR)=6.901 E(VDW )=14.760 E(ELEC)=29.966 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10383.387 E(kin)=2825.837 temperature=201.406 | | Etotal =-13209.224 grad(E)=22.814 E(BOND)=1203.586 E(ANGL)=891.229 | | E(DIHE)=2291.774 E(IMPR)=238.854 E(VDW )=838.988 E(ELEC)=-18715.237 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=31.877 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.243 E(kin)=25.671 temperature=1.830 | | Etotal =116.963 grad(E)=0.337 E(BOND)=30.924 E(ANGL)=30.747 | | E(DIHE)=10.045 E(IMPR)=10.494 E(VDW )=58.763 E(ELEC)=117.339 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10543.811 E(kin)=2843.314 temperature=202.651 | | Etotal =-13387.126 grad(E)=22.454 E(BOND)=1189.506 E(ANGL)=875.120 | | E(DIHE)=2283.895 E(IMPR)=245.570 E(VDW )=964.454 E(ELEC)=-18985.578 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=29.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10534.785 E(kin)=2807.964 temperature=200.132 | | Etotal =-13342.749 grad(E)=22.531 E(BOND)=1197.657 E(ANGL)=892.341 | | E(DIHE)=2278.597 E(IMPR)=228.573 E(VDW )=944.827 E(ELEC)=-18924.489 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=30.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.794 E(kin)=17.809 temperature=1.269 | | Etotal =19.509 grad(E)=0.125 E(BOND)=25.495 E(ANGL)=15.699 | | E(DIHE)=6.381 E(IMPR)=9.077 E(VDW )=16.158 E(ELEC)=39.325 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=2.864 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10421.236 E(kin)=2821.369 temperature=201.087 | | Etotal =-13242.605 grad(E)=22.743 E(BOND)=1202.104 E(ANGL)=891.507 | | E(DIHE)=2288.480 E(IMPR)=236.284 E(VDW )=865.447 E(ELEC)=-18767.550 | | E(HARM)=0.000 E(CDIH)=9.688 E(NCS )=0.000 E(NOE )=31.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.788 E(kin)=25.168 temperature=1.794 | | Etotal =117.040 grad(E)=0.323 E(BOND)=29.771 E(ANGL)=27.765 | | E(DIHE)=10.882 E(IMPR)=11.091 E(VDW )=68.960 E(ELEC)=137.560 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.982 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.00053 0.00937 0.00947 ang. mom. [amu A/ps] : 38413.53515 157233.47322 25607.08616 kin. ener. [Kcal/mol] : 0.05000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-10926.913 E(kin)=2436.592 temperature=173.663 | | Etotal =-13363.505 grad(E)=22.540 E(BOND)=1171.551 E(ANGL)=909.737 | | E(DIHE)=2283.895 E(IMPR)=252.527 E(VDW )=964.454 E(ELEC)=-18985.578 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=29.734 | | 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 603702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11253.049 E(kin)=2483.870 temperature=177.033 | | Etotal =-13736.918 grad(E)=21.080 E(BOND)=1157.387 E(ANGL)=810.769 | | E(DIHE)=2282.745 E(IMPR)=215.057 E(VDW )=936.452 E(ELEC)=-19175.110 | | E(HARM)=0.000 E(CDIH)=10.365 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11111.300 E(kin)=2495.436 temperature=177.857 | | Etotal =-13606.735 grad(E)=21.686 E(BOND)=1146.054 E(ANGL)=826.645 | | E(DIHE)=2290.915 E(IMPR)=215.121 E(VDW )=922.007 E(ELEC)=-19046.501 | | E(HARM)=0.000 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=27.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.003 E(kin)=20.715 temperature=1.476 | | Etotal =98.077 grad(E)=0.311 E(BOND)=28.638 E(ANGL)=25.033 | | E(DIHE)=5.733 E(IMPR)=11.737 E(VDW )=20.349 E(ELEC)=65.244 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11332.109 E(kin)=2459.154 temperature=175.271 | | Etotal =-13791.263 grad(E)=21.309 E(BOND)=1151.541 E(ANGL)=791.335 | | E(DIHE)=2292.934 E(IMPR)=219.026 E(VDW )=1036.281 E(ELEC)=-19328.558 | | E(HARM)=0.000 E(CDIH)=8.901 E(NCS )=0.000 E(NOE )=37.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11309.949 E(kin)=2464.784 temperature=175.673 | | Etotal =-13774.733 grad(E)=21.256 E(BOND)=1126.915 E(ANGL)=787.372 | | E(DIHE)=2288.359 E(IMPR)=214.112 E(VDW )=987.635 E(ELEC)=-19218.840 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=30.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.387 E(kin)=17.440 temperature=1.243 | | Etotal =20.907 grad(E)=0.149 E(BOND)=25.990 E(ANGL)=18.123 | | E(DIHE)=5.541 E(IMPR)=5.958 E(VDW )=46.800 E(ELEC)=62.928 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11210.624 E(kin)=2480.110 temperature=176.765 | | Etotal =-13690.734 grad(E)=21.471 E(BOND)=1136.485 E(ANGL)=807.008 | | E(DIHE)=2289.637 E(IMPR)=214.617 E(VDW )=954.821 E(ELEC)=-19132.671 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=28.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.436 E(kin)=24.526 temperature=1.748 | | Etotal =109.927 grad(E)=0.325 E(BOND)=28.972 E(ANGL)=29.379 | | E(DIHE)=5.781 E(IMPR)=9.321 E(VDW )=48.774 E(ELEC)=107.394 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=3.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11326.746 E(kin)=2441.646 temperature=174.023 | | Etotal =-13768.393 grad(E)=21.284 E(BOND)=1135.416 E(ANGL)=806.936 | | E(DIHE)=2270.517 E(IMPR)=222.185 E(VDW )=1007.436 E(ELEC)=-19249.493 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=26.903 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11356.225 E(kin)=2454.356 temperature=174.929 | | Etotal =-13810.580 grad(E)=21.130 E(BOND)=1121.824 E(ANGL)=799.929 | | E(DIHE)=2280.897 E(IMPR)=217.400 E(VDW )=1003.080 E(ELEC)=-19272.103 | | E(HARM)=0.000 E(CDIH)=7.698 E(NCS )=0.000 E(NOE )=30.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.062 E(kin)=23.114 temperature=1.647 | | Etotal =30.689 grad(E)=0.117 E(BOND)=23.965 E(ANGL)=14.843 | | E(DIHE)=8.681 E(IMPR)=7.746 E(VDW )=27.833 E(ELEC)=22.651 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11259.158 E(kin)=2471.525 temperature=176.153 | | Etotal =-13730.683 grad(E)=21.357 E(BOND)=1131.598 E(ANGL)=804.648 | | E(DIHE)=2286.724 E(IMPR)=215.544 E(VDW )=970.907 E(ELEC)=-19179.148 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=29.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.947 E(kin)=26.953 temperature=1.921 | | Etotal =107.525 grad(E)=0.318 E(BOND)=28.263 E(ANGL)=25.690 | | E(DIHE)=8.023 E(IMPR)=8.924 E(VDW )=48.597 E(ELEC)=110.365 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11335.187 E(kin)=2442.824 temperature=174.107 | | Etotal =-13778.011 grad(E)=21.531 E(BOND)=1130.141 E(ANGL)=823.458 | | E(DIHE)=2274.071 E(IMPR)=218.316 E(VDW )=877.955 E(ELEC)=-19137.657 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=27.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11316.541 E(kin)=2456.781 temperature=175.102 | | Etotal =-13773.323 grad(E)=21.180 E(BOND)=1121.515 E(ANGL)=806.933 | | E(DIHE)=2272.850 E(IMPR)=221.497 E(VDW )=965.622 E(ELEC)=-19200.378 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=28.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.132 E(kin)=18.091 temperature=1.289 | | Etotal =20.692 grad(E)=0.149 E(BOND)=23.473 E(ANGL)=14.277 | | E(DIHE)=3.286 E(IMPR)=8.098 E(VDW )=40.566 E(ELEC)=40.258 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=2.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11273.503 E(kin)=2467.839 temperature=175.890 | | Etotal =-13741.343 grad(E)=21.313 E(BOND)=1129.077 E(ANGL)=805.220 | | E(DIHE)=2283.255 E(IMPR)=217.033 E(VDW )=969.586 E(ELEC)=-19184.456 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=29.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.320 E(kin)=25.835 temperature=1.841 | | Etotal =95.495 grad(E)=0.295 E(BOND)=27.494 E(ANGL)=23.387 | | E(DIHE)=9.331 E(IMPR)=9.098 E(VDW )=46.775 E(ELEC)=98.107 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=3.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.00852 0.01380 -0.01444 ang. mom. [amu A/ps] :-240709.46709 20213.11908 28197.52903 kin. ener. [Kcal/mol] : 0.13258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-11663.649 E(kin)=2082.167 temperature=148.402 | | Etotal =-13745.817 grad(E)=21.702 E(BOND)=1121.310 E(ANGL)=857.493 | | E(DIHE)=2274.071 E(IMPR)=225.307 E(VDW )=877.955 E(ELEC)=-19137.657 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=27.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12024.028 E(kin)=2140.285 temperature=152.544 | | Etotal =-14164.313 grad(E)=19.963 E(BOND)=1084.436 E(ANGL)=721.449 | | E(DIHE)=2280.668 E(IMPR)=192.959 E(VDW )=1039.221 E(ELEC)=-19520.007 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=27.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11885.366 E(kin)=2149.119 temperature=153.174 | | Etotal =-14034.486 grad(E)=20.343 E(BOND)=1079.419 E(ANGL)=748.479 | | E(DIHE)=2274.189 E(IMPR)=208.378 E(VDW )=952.030 E(ELEC)=-19334.815 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=28.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.652 E(kin)=26.408 temperature=1.882 | | Etotal =94.100 grad(E)=0.297 E(BOND)=24.088 E(ANGL)=29.110 | | E(DIHE)=4.328 E(IMPR)=6.333 E(VDW )=54.469 E(ELEC)=112.797 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12122.090 E(kin)=2100.312 temperature=149.696 | | Etotal =-14222.402 grad(E)=19.909 E(BOND)=1099.332 E(ANGL)=691.966 | | E(DIHE)=2293.215 E(IMPR)=192.279 E(VDW )=1114.545 E(ELEC)=-19656.344 | | E(HARM)=0.000 E(CDIH)=10.632 E(NCS )=0.000 E(NOE )=31.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12075.181 E(kin)=2115.684 temperature=150.791 | | Etotal =-14190.865 grad(E)=19.937 E(BOND)=1057.407 E(ANGL)=724.699 | | E(DIHE)=2290.278 E(IMPR)=197.185 E(VDW )=1064.074 E(ELEC)=-19564.839 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=30.811 | | 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)=26.979 E(kin)=16.143 temperature=1.151 | | Etotal =31.039 grad(E)=0.154 E(BOND)=23.583 E(ANGL)=15.562 | | E(DIHE)=6.059 E(IMPR)=5.312 E(VDW )=24.925 E(ELEC)=46.051 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11980.274 E(kin)=2132.402 temperature=151.983 | | Etotal =-14112.676 grad(E)=20.140 E(BOND)=1068.413 E(ANGL)=736.589 | | E(DIHE)=2282.233 E(IMPR)=202.782 E(VDW )=1008.052 E(ELEC)=-19449.827 | | E(HARM)=0.000 E(CDIH)=9.262 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.029 E(kin)=27.540 temperature=1.963 | | Etotal =104.990 grad(E)=0.312 E(BOND)=26.255 E(ANGL)=26.195 | | E(DIHE)=9.615 E(IMPR)=8.092 E(VDW )=70.232 E(ELEC)=143.700 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12155.926 E(kin)=2115.426 temperature=150.773 | | Etotal =-14271.351 grad(E)=19.786 E(BOND)=1096.847 E(ANGL)=712.569 | | E(DIHE)=2275.069 E(IMPR)=201.768 E(VDW )=1009.086 E(ELEC)=-19600.431 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=27.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12128.929 E(kin)=2109.109 temperature=150.322 | | Etotal =-14238.038 grad(E)=19.808 E(BOND)=1063.546 E(ANGL)=710.600 | | E(DIHE)=2284.886 E(IMPR)=197.395 E(VDW )=1078.727 E(ELEC)=-19612.131 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=29.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.248 E(kin)=13.427 temperature=0.957 | | Etotal =19.573 grad(E)=0.117 E(BOND)=22.456 E(ANGL)=11.376 | | E(DIHE)=5.784 E(IMPR)=5.488 E(VDW )=32.694 E(ELEC)=27.620 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12029.825 E(kin)=2124.638 temperature=151.429 | | Etotal =-14154.463 grad(E)=20.029 E(BOND)=1066.791 E(ANGL)=727.926 | | E(DIHE)=2283.117 E(IMPR)=200.986 E(VDW )=1031.610 E(ELEC)=-19503.929 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=29.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.322 E(kin)=26.197 temperature=1.867 | | Etotal =104.731 grad(E)=0.306 E(BOND)=25.158 E(ANGL)=25.508 | | E(DIHE)=8.622 E(IMPR)=7.755 E(VDW )=68.954 E(ELEC)=140.977 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=3.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12136.356 E(kin)=2116.467 temperature=150.847 | | Etotal =-14252.824 grad(E)=19.660 E(BOND)=1084.407 E(ANGL)=715.193 | | E(DIHE)=2274.252 E(IMPR)=210.499 E(VDW )=1019.775 E(ELEC)=-19597.314 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=30.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12143.703 E(kin)=2101.896 temperature=149.808 | | Etotal =-14245.598 grad(E)=19.779 E(BOND)=1053.238 E(ANGL)=723.898 | | E(DIHE)=2285.750 E(IMPR)=199.921 E(VDW )=1013.752 E(ELEC)=-19560.773 | | E(HARM)=0.000 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=29.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.613 E(kin)=13.262 temperature=0.945 | | Etotal =14.740 grad(E)=0.099 E(BOND)=25.871 E(ANGL)=11.751 | | E(DIHE)=6.870 E(IMPR)=8.168 E(VDW )=10.081 E(ELEC)=23.698 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12058.295 E(kin)=2118.952 temperature=151.024 | | Etotal =-14177.247 grad(E)=19.967 E(BOND)=1063.402 E(ANGL)=726.919 | | E(DIHE)=2283.776 E(IMPR)=200.720 E(VDW )=1027.146 E(ELEC)=-19518.140 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=29.538 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.754 E(kin)=25.606 temperature=1.825 | | Etotal =99.187 grad(E)=0.291 E(BOND)=26.009 E(ANGL)=22.925 | | E(DIHE)=8.298 E(IMPR)=7.874 E(VDW )=60.425 E(ELEC)=125.109 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=3.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.01473 0.02248 -0.00610 ang. mom. [amu A/ps] : 26248.79935 -61003.41647 -35141.64468 kin. ener. [Kcal/mol] : 0.21357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-12436.493 E(kin)=1782.313 temperature=127.031 | | Etotal =-14218.806 grad(E)=19.846 E(BOND)=1084.407 E(ANGL)=744.752 | | E(DIHE)=2274.252 E(IMPR)=214.958 E(VDW )=1019.775 E(ELEC)=-19597.314 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=30.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12837.533 E(kin)=1761.745 temperature=125.565 | | Etotal =-14599.278 grad(E)=18.495 E(BOND)=1006.449 E(ANGL)=644.804 | | E(DIHE)=2283.834 E(IMPR)=182.523 E(VDW )=1098.710 E(ELEC)=-19856.743 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=33.137 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12679.701 E(kin)=1802.260 temperature=128.452 | | Etotal =-14481.960 grad(E)=18.686 E(BOND)=991.753 E(ANGL)=675.587 | | E(DIHE)=2284.414 E(IMPR)=190.403 E(VDW )=1039.034 E(ELEC)=-19702.007 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=30.773 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.486 E(kin)=26.809 temperature=1.911 | | Etotal =104.579 grad(E)=0.391 E(BOND)=30.040 E(ANGL)=22.973 | | E(DIHE)=4.085 E(IMPR)=8.535 E(VDW )=16.624 E(ELEC)=76.202 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=1.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12916.261 E(kin)=1743.519 temperature=124.266 | | Etotal =-14659.781 grad(E)=18.149 E(BOND)=1015.307 E(ANGL)=631.471 | | E(DIHE)=2303.290 E(IMPR)=179.070 E(VDW )=1114.791 E(ELEC)=-19944.316 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=31.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12884.591 E(kin)=1762.576 temperature=125.624 | | Etotal =-14647.167 grad(E)=18.190 E(BOND)=973.050 E(ANGL)=641.156 | | E(DIHE)=2292.874 E(IMPR)=179.478 E(VDW )=1132.151 E(ELEC)=-19905.242 | | E(HARM)=0.000 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=30.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.161 E(kin)=14.421 temperature=1.028 | | Etotal =20.958 grad(E)=0.154 E(BOND)=25.806 E(ANGL)=11.174 | | E(DIHE)=8.946 E(IMPR)=4.175 E(VDW )=19.339 E(ELEC)=26.236 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=1.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12782.146 E(kin)=1782.418 temperature=127.038 | | Etotal =-14564.563 grad(E)=18.438 E(BOND)=982.401 E(ANGL)=658.371 | | E(DIHE)=2288.644 E(IMPR)=184.940 E(VDW )=1085.593 E(ELEC)=-19803.625 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=30.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.003 E(kin)=29.275 temperature=2.087 | | Etotal =111.854 grad(E)=0.387 E(BOND)=29.523 E(ANGL)=24.954 | | E(DIHE)=8.140 E(IMPR)=8.659 E(VDW )=49.929 E(ELEC)=116.506 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=1.388 | | 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 611693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12931.520 E(kin)=1756.635 temperature=125.201 | | Etotal =-14688.156 grad(E)=18.260 E(BOND)=1012.774 E(ANGL)=631.850 | | E(DIHE)=2287.862 E(IMPR)=169.303 E(VDW )=1177.968 E(ELEC)=-20004.596 | | E(HARM)=0.000 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=24.608 | | 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)=-12925.900 E(kin)=1756.477 temperature=125.189 | | Etotal =-14682.377 grad(E)=18.097 E(BOND)=964.519 E(ANGL)=639.739 | | E(DIHE)=2298.389 E(IMPR)=176.012 E(VDW )=1125.225 E(ELEC)=-19922.464 | | E(HARM)=0.000 E(CDIH)=8.216 E(NCS )=0.000 E(NOE )=27.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.757 E(kin)=14.300 temperature=1.019 | | Etotal =15.514 grad(E)=0.217 E(BOND)=24.532 E(ANGL)=11.543 | | E(DIHE)=9.285 E(IMPR)=5.330 E(VDW )=23.442 E(ELEC)=29.398 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12830.064 E(kin)=1773.771 temperature=126.422 | | Etotal =-14603.835 grad(E)=18.324 E(BOND)=976.441 E(ANGL)=652.161 | | E(DIHE)=2291.893 E(IMPR)=181.964 E(VDW )=1098.803 E(ELEC)=-19843.238 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=29.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.777 E(kin)=28.090 temperature=2.002 | | Etotal =107.264 grad(E)=0.376 E(BOND)=29.202 E(ANGL)=23.166 | | E(DIHE)=9.696 E(IMPR)=8.785 E(VDW )=46.842 E(ELEC)=111.694 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=2.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12920.924 E(kin)=1791.140 temperature=127.660 | | Etotal =-14712.064 grad(E)=17.900 E(BOND)=985.500 E(ANGL)=644.715 | | E(DIHE)=2280.058 E(IMPR)=169.029 E(VDW )=1117.400 E(ELEC)=-19944.911 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=29.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12926.616 E(kin)=1753.011 temperature=124.942 | | Etotal =-14679.627 grad(E)=18.098 E(BOND)=974.485 E(ANGL)=644.690 | | E(DIHE)=2275.807 E(IMPR)=180.256 E(VDW )=1178.299 E(ELEC)=-19969.603 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=28.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.412 E(kin)=13.653 temperature=0.973 | | Etotal =13.775 grad(E)=0.172 E(BOND)=25.729 E(ANGL)=14.575 | | E(DIHE)=4.784 E(IMPR)=5.193 E(VDW )=31.875 E(ELEC)=35.659 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=2.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12854.202 E(kin)=1768.581 temperature=126.052 | | Etotal =-14622.783 grad(E)=18.268 E(BOND)=975.952 E(ANGL)=650.293 | | E(DIHE)=2287.871 E(IMPR)=181.537 E(VDW )=1118.677 E(ELEC)=-19874.829 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=29.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.134 E(kin)=26.818 temperature=1.911 | | Etotal =98.761 grad(E)=0.351 E(BOND)=28.386 E(ANGL)=21.589 | | E(DIHE)=11.169 E(IMPR)=8.073 E(VDW )=55.539 E(ELEC)=112.555 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=2.151 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.00763 -0.00804 0.01378 ang. mom. [amu A/ps] : 93989.88995 -90877.55492 185064.69955 kin. ener. [Kcal/mol] : 0.08799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-13277.097 E(kin)=1409.893 temperature=100.487 | | Etotal =-14686.989 grad(E)=18.031 E(BOND)=985.500 E(ANGL)=669.790 | | E(DIHE)=2280.058 E(IMPR)=169.029 E(VDW )=1117.400 E(ELEC)=-19944.911 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=29.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13634.126 E(kin)=1422.604 temperature=101.393 | | Etotal =-15056.730 grad(E)=16.362 E(BOND)=902.060 E(ANGL)=554.728 | | E(DIHE)=2284.240 E(IMPR)=163.987 E(VDW )=1137.632 E(ELEC)=-20132.925 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=25.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13495.405 E(kin)=1446.799 temperature=103.118 | | Etotal =-14942.204 grad(E)=16.736 E(BOND)=899.161 E(ANGL)=580.936 | | E(DIHE)=2280.787 E(IMPR)=171.793 E(VDW )=1138.421 E(ELEC)=-20049.589 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=29.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.439 E(kin)=25.424 temperature=1.812 | | Etotal =90.464 grad(E)=0.455 E(BOND)=24.418 E(ANGL)=21.492 | | E(DIHE)=2.827 E(IMPR)=7.454 E(VDW )=17.573 E(ELEC)=73.476 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13701.796 E(kin)=1408.928 temperature=100.418 | | Etotal =-15110.724 grad(E)=15.886 E(BOND)=912.713 E(ANGL)=534.787 | | E(DIHE)=2296.344 E(IMPR)=164.234 E(VDW )=1220.278 E(ELEC)=-20276.306 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=29.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13671.632 E(kin)=1410.463 temperature=100.528 | | Etotal =-15082.094 grad(E)=16.260 E(BOND)=878.069 E(ANGL)=554.685 | | E(DIHE)=2292.788 E(IMPR)=162.506 E(VDW )=1188.468 E(ELEC)=-20193.638 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=26.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.188 E(kin)=12.362 temperature=0.881 | | Etotal =22.027 grad(E)=0.241 E(BOND)=23.655 E(ANGL)=13.327 | | E(DIHE)=3.382 E(IMPR)=3.676 E(VDW )=32.911 E(ELEC)=51.305 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=1.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13583.518 E(kin)=1428.631 temperature=101.823 | | Etotal =-15012.149 grad(E)=16.498 E(BOND)=888.615 E(ANGL)=567.811 | | E(DIHE)=2286.788 E(IMPR)=167.149 E(VDW )=1163.444 E(ELEC)=-20121.614 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=27.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.219 E(kin)=27.013 temperature=1.925 | | Etotal =96.056 grad(E)=0.435 E(BOND)=26.251 E(ANGL)=22.182 | | E(DIHE)=6.762 E(IMPR)=7.490 E(VDW )=36.361 E(ELEC)=95.932 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13687.211 E(kin)=1398.376 temperature=99.666 | | Etotal =-15085.587 grad(E)=16.190 E(BOND)=921.657 E(ANGL)=558.953 | | E(DIHE)=2284.502 E(IMPR)=165.110 E(VDW )=1144.554 E(ELEC)=-20193.537 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=25.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13696.587 E(kin)=1401.287 temperature=99.874 | | Etotal =-15097.874 grad(E)=16.178 E(BOND)=880.113 E(ANGL)=554.642 | | E(DIHE)=2290.495 E(IMPR)=164.691 E(VDW )=1191.326 E(ELEC)=-20214.753 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.284 E(kin)=9.597 temperature=0.684 | | Etotal =11.777 grad(E)=0.188 E(BOND)=25.204 E(ANGL)=11.733 | | E(DIHE)=6.708 E(IMPR)=4.764 E(VDW )=14.322 E(ELEC)=22.434 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=1.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13621.208 E(kin)=1419.516 temperature=101.173 | | Etotal =-15040.724 grad(E)=16.391 E(BOND)=885.781 E(ANGL)=563.421 | | E(DIHE)=2288.023 E(IMPR)=166.330 E(VDW )=1172.738 E(ELEC)=-20152.660 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=27.653 | | 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)=108.880 E(kin)=26.140 temperature=1.863 | | Etotal =88.490 grad(E)=0.401 E(BOND)=26.215 E(ANGL)=20.309 | | E(DIHE)=6.967 E(IMPR)=6.805 E(VDW )=33.504 E(ELEC)=90.724 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=2.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13684.667 E(kin)=1407.116 temperature=100.289 | | Etotal =-15091.783 grad(E)=16.205 E(BOND)=897.113 E(ANGL)=560.086 | | E(DIHE)=2276.377 E(IMPR)=169.588 E(VDW )=1169.137 E(ELEC)=-20200.143 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13688.345 E(kin)=1403.117 temperature=100.004 | | Etotal =-15091.462 grad(E)=16.185 E(BOND)=878.142 E(ANGL)=568.760 | | E(DIHE)=2281.992 E(IMPR)=160.873 E(VDW )=1129.166 E(ELEC)=-20148.068 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=29.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.356 E(kin)=9.857 temperature=0.703 | | Etotal =11.515 grad(E)=0.171 E(BOND)=25.468 E(ANGL)=12.532 | | E(DIHE)=3.788 E(IMPR)=5.458 E(VDW )=12.282 E(ELEC)=26.119 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13637.992 E(kin)=1415.417 temperature=100.881 | | Etotal =-15053.409 grad(E)=16.340 E(BOND)=883.871 E(ANGL)=564.756 | | E(DIHE)=2286.515 E(IMPR)=164.966 E(VDW )=1161.845 E(ELEC)=-20151.512 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=28.195 | | 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)=98.724 E(kin)=24.232 temperature=1.727 | | Etotal =79.929 grad(E)=0.368 E(BOND)=26.239 E(ANGL)=18.813 | | E(DIHE)=6.842 E(IMPR)=6.911 E(VDW )=35.151 E(ELEC)=79.672 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=2.804 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.01603 -0.00198 -0.01315 ang. mom. [amu A/ps] : 56984.58716 -31935.02967 83884.95383 kin. ener. [Kcal/mol] : 0.12201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-14060.783 E(kin)=1031.000 temperature=73.482 | | Etotal =-15091.783 grad(E)=16.205 E(BOND)=897.113 E(ANGL)=560.086 | | E(DIHE)=2276.377 E(IMPR)=169.588 E(VDW )=1169.137 E(ELEC)=-20200.143 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14403.446 E(kin)=1054.224 temperature=75.138 | | Etotal =-15457.670 grad(E)=14.225 E(BOND)=841.146 E(ANGL)=493.761 | | E(DIHE)=2282.698 E(IMPR)=131.293 E(VDW )=1184.885 E(ELEC)=-20420.939 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=22.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14274.163 E(kin)=1094.165 temperature=77.984 | | Etotal =-15368.328 grad(E)=14.475 E(BOND)=809.046 E(ANGL)=508.839 | | E(DIHE)=2278.604 E(IMPR)=143.658 E(VDW )=1158.557 E(ELEC)=-20302.893 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=28.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.718 E(kin)=25.436 temperature=1.813 | | Etotal =93.747 grad(E)=0.485 E(BOND)=26.052 E(ANGL)=19.917 | | E(DIHE)=3.299 E(IMPR)=8.153 E(VDW )=9.717 E(ELEC)=63.613 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=3.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14460.280 E(kin)=1056.691 temperature=75.314 | | Etotal =-15516.972 grad(E)=13.719 E(BOND)=813.518 E(ANGL)=457.556 | | E(DIHE)=2290.398 E(IMPR)=136.811 E(VDW )=1245.717 E(ELEC)=-20502.939 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=32.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14433.213 E(kin)=1059.005 temperature=75.478 | | Etotal =-15492.218 grad(E)=13.983 E(BOND)=794.399 E(ANGL)=480.823 | | E(DIHE)=2286.931 E(IMPR)=141.171 E(VDW )=1235.751 E(ELEC)=-20465.075 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=26.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.288 E(kin)=12.271 temperature=0.875 | | Etotal =22.395 grad(E)=0.252 E(BOND)=21.532 E(ANGL)=11.993 | | E(DIHE)=3.954 E(IMPR)=4.258 E(VDW )=18.363 E(ELEC)=36.630 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=2.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14353.688 E(kin)=1076.585 temperature=76.731 | | Etotal =-15430.273 grad(E)=14.229 E(BOND)=801.722 E(ANGL)=494.831 | | E(DIHE)=2282.767 E(IMPR)=142.415 E(VDW )=1197.154 E(ELEC)=-20383.984 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=27.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.934 E(kin)=26.605 temperature=1.896 | | Etotal =92.098 grad(E)=0.458 E(BOND)=24.997 E(ANGL)=21.598 | | E(DIHE)=5.531 E(IMPR)=6.622 E(VDW )=41.298 E(ELEC)=96.280 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=3.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14451.991 E(kin)=1065.617 temperature=75.950 | | Etotal =-15517.608 grad(E)=13.692 E(BOND)=788.824 E(ANGL)=464.947 | | E(DIHE)=2286.101 E(IMPR)=136.888 E(VDW )=1220.587 E(ELEC)=-20445.201 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=24.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14462.662 E(kin)=1051.428 temperature=74.938 | | Etotal =-15514.091 grad(E)=13.888 E(BOND)=788.147 E(ANGL)=475.814 | | E(DIHE)=2285.252 E(IMPR)=138.934 E(VDW )=1253.444 E(ELEC)=-20489.761 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=26.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.290 E(kin)=9.349 temperature=0.666 | | Etotal =10.905 grad(E)=0.197 E(BOND)=20.444 E(ANGL)=10.153 | | E(DIHE)=2.978 E(IMPR)=3.695 E(VDW )=14.062 E(ELEC)=27.592 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14390.013 E(kin)=1068.200 temperature=76.134 | | Etotal =-15458.212 grad(E)=14.115 E(BOND)=797.197 E(ANGL)=488.492 | | E(DIHE)=2283.595 E(IMPR)=141.254 E(VDW )=1215.918 E(ELEC)=-20419.243 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.871 E(kin)=25.331 temperature=1.805 | | Etotal =85.180 grad(E)=0.423 E(BOND)=24.430 E(ANGL)=20.633 | | E(DIHE)=4.972 E(IMPR)=6.040 E(VDW )=43.670 E(ELEC)=94.446 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14435.637 E(kin)=1038.208 temperature=73.996 | | Etotal =-15473.845 grad(E)=14.192 E(BOND)=808.889 E(ANGL)=504.151 | | E(DIHE)=2285.570 E(IMPR)=138.569 E(VDW )=1247.645 E(ELEC)=-20495.208 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=27.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14443.800 E(kin)=1050.114 temperature=74.845 | | Etotal =-15493.914 grad(E)=13.942 E(BOND)=792.199 E(ANGL)=482.057 | | E(DIHE)=2286.353 E(IMPR)=139.146 E(VDW )=1233.303 E(ELEC)=-20461.617 | | E(HARM)=0.000 E(CDIH)=7.591 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)=5.434 E(kin)=8.508 temperature=0.606 | | Etotal =9.991 grad(E)=0.160 E(BOND)=16.401 E(ANGL)=10.667 | | E(DIHE)=4.868 E(IMPR)=5.307 E(VDW )=10.971 E(ELEC)=25.510 | | E(HARM)=0.000 E(CDIH)=0.995 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14403.460 E(kin)=1063.678 temperature=75.812 | | Etotal =-15467.138 grad(E)=14.072 E(BOND)=795.948 E(ANGL)=486.883 | | E(DIHE)=2284.285 E(IMPR)=140.727 E(VDW )=1220.264 E(ELEC)=-20429.837 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=27.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.799 E(kin)=23.679 temperature=1.688 | | Etotal =75.536 grad(E)=0.382 E(BOND)=22.794 E(ANGL)=18.854 | | E(DIHE)=5.088 E(IMPR)=5.936 E(VDW )=38.949 E(ELEC)=84.791 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : -0.00816 -0.00820 -0.00119 ang. mom. [amu A/ps] : -25470.13664 -23711.83651 -75371.55534 kin. ener. [Kcal/mol] : 0.03800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-14780.760 E(kin)=693.085 temperature=49.398 | | Etotal =-15473.845 grad(E)=14.192 E(BOND)=808.889 E(ANGL)=504.151 | | E(DIHE)=2285.570 E(IMPR)=138.569 E(VDW )=1247.645 E(ELEC)=-20495.208 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=27.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15164.939 E(kin)=715.576 temperature=51.001 | | Etotal =-15880.515 grad(E)=11.531 E(BOND)=718.869 E(ANGL)=398.108 | | E(DIHE)=2281.056 E(IMPR)=120.982 E(VDW )=1248.646 E(ELEC)=-20682.282 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=26.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15021.444 E(kin)=748.486 temperature=53.347 | | Etotal =-15769.930 grad(E)=12.098 E(BOND)=724.184 E(ANGL)=424.914 | | E(DIHE)=2278.888 E(IMPR)=129.569 E(VDW )=1231.653 E(ELEC)=-20592.017 | | E(HARM)=0.000 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=25.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.414 E(kin)=27.909 temperature=1.989 | | Etotal =100.676 grad(E)=0.610 E(BOND)=22.445 E(ANGL)=23.481 | | E(DIHE)=3.317 E(IMPR)=6.145 E(VDW )=11.524 E(ELEC)=59.770 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15212.867 E(kin)=707.407 temperature=50.419 | | Etotal =-15920.274 grad(E)=11.203 E(BOND)=721.868 E(ANGL)=387.039 | | E(DIHE)=2284.332 E(IMPR)=119.628 E(VDW )=1314.467 E(ELEC)=-20788.090 | | E(HARM)=0.000 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=31.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15196.456 E(kin)=707.005 temperature=50.390 | | Etotal =-15903.461 grad(E)=11.420 E(BOND)=706.982 E(ANGL)=400.914 | | E(DIHE)=2278.088 E(IMPR)=123.687 E(VDW )=1297.328 E(ELEC)=-20742.626 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=25.208 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.838 E(kin)=11.538 temperature=0.822 | | Etotal =17.595 grad(E)=0.288 E(BOND)=15.277 E(ANGL)=8.725 | | E(DIHE)=2.590 E(IMPR)=2.823 E(VDW )=21.253 E(ELEC)=38.032 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=2.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15108.950 E(kin)=727.746 temperature=51.869 | | Etotal =-15836.696 grad(E)=11.759 E(BOND)=715.583 E(ANGL)=412.914 | | E(DIHE)=2278.488 E(IMPR)=126.628 E(VDW )=1264.490 E(ELEC)=-20667.322 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=25.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.117 E(kin)=29.769 temperature=2.122 | | Etotal =98.388 grad(E)=0.585 E(BOND)=21.037 E(ANGL)=21.394 | | E(DIHE)=3.003 E(IMPR)=5.614 E(VDW )=37.021 E(ELEC)=90.444 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15210.107 E(kin)=717.067 temperature=51.107 | | Etotal =-15927.174 grad(E)=11.136 E(BOND)=712.993 E(ANGL)=398.287 | | E(DIHE)=2272.470 E(IMPR)=119.939 E(VDW )=1286.529 E(ELEC)=-20747.070 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=23.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15217.487 E(kin)=701.493 temperature=49.998 | | Etotal =-15918.980 grad(E)=11.336 E(BOND)=701.859 E(ANGL)=397.347 | | E(DIHE)=2276.278 E(IMPR)=122.189 E(VDW )=1304.681 E(ELEC)=-20754.529 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=26.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.837 E(kin)=10.151 temperature=0.723 | | Etotal =11.471 grad(E)=0.223 E(BOND)=14.658 E(ANGL)=7.095 | | E(DIHE)=2.786 E(IMPR)=2.962 E(VDW )=6.866 E(ELEC)=17.722 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.408 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15145.129 E(kin)=718.995 temperature=51.245 | | Etotal =-15864.124 grad(E)=11.618 E(BOND)=711.008 E(ANGL)=407.725 | | E(DIHE)=2277.751 E(IMPR)=125.148 E(VDW )=1277.887 E(ELEC)=-20696.391 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=25.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.120 E(kin)=27.898 temperature=1.988 | | Etotal =89.454 grad(E)=0.534 E(BOND)=20.212 E(ANGL)=19.385 | | E(DIHE)=3.112 E(IMPR)=5.321 E(VDW )=35.894 E(ELEC)=85.136 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15196.708 E(kin)=696.397 temperature=49.634 | | Etotal =-15893.105 grad(E)=11.629 E(BOND)=720.539 E(ANGL)=408.943 | | E(DIHE)=2270.700 E(IMPR)=132.609 E(VDW )=1256.067 E(ELEC)=-20715.478 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=24.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15210.348 E(kin)=699.735 temperature=49.872 | | Etotal =-15910.083 grad(E)=11.379 E(BOND)=702.887 E(ANGL)=402.770 | | E(DIHE)=2270.469 E(IMPR)=122.209 E(VDW )=1274.680 E(ELEC)=-20714.813 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=25.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.488 E(kin)=6.621 temperature=0.472 | | Etotal =9.604 grad(E)=0.150 E(BOND)=14.223 E(ANGL)=5.638 | | E(DIHE)=2.778 E(IMPR)=3.550 E(VDW )=11.070 E(ELEC)=17.558 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=2.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15161.434 E(kin)=714.180 temperature=50.902 | | Etotal =-15875.614 grad(E)=11.558 E(BOND)=708.978 E(ANGL)=406.486 | | E(DIHE)=2275.931 E(IMPR)=124.414 E(VDW )=1277.085 E(ELEC)=-20700.996 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=25.573 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.160 E(kin)=25.773 temperature=1.837 | | Etotal =80.128 grad(E)=0.479 E(BOND)=19.218 E(ANGL)=17.157 | | E(DIHE)=4.374 E(IMPR)=5.100 E(VDW )=31.604 E(ELEC)=74.678 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.188 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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 4707 SELRPN: 849 atoms have been selected out of 4707 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 4707 SELRPN: 849 atoms have been selected out of 4707 SELRPN: 849 atoms have been selected out of 4707 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 SELRPN: 4707 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 SELRPN: 5 atoms have been selected out of 4707 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 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 SELRPN: 7 atoms have been selected out of 4707 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 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 SELRPN: 6 atoms have been selected out of 4707 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 95 atoms have been selected out of 4707 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 SELRPN: 102 atoms have been selected out of 4707 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4707 atoms have been selected out of 4707 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= 14121 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 velocity [A/ps] : 0.00413 -0.00206 0.00880 ang. mom. [amu A/ps] : 27806.64004 -8544.59340 28136.55519 kin. ener. [Kcal/mol] : 0.02779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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)=-15538.229 E(kin)=354.876 temperature=25.293 | | Etotal =-15893.105 grad(E)=11.629 E(BOND)=720.539 E(ANGL)=408.943 | | E(DIHE)=2270.700 E(IMPR)=132.609 E(VDW )=1256.067 E(ELEC)=-20715.478 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=24.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15913.301 E(kin)=364.729 temperature=25.995 | | Etotal =-16278.029 grad(E)=8.193 E(BOND)=633.122 E(ANGL)=329.634 | | E(DIHE)=2265.009 E(IMPR)=107.020 E(VDW )=1301.116 E(ELEC)=-20943.633 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15780.720 E(kin)=396.387 temperature=28.252 | | Etotal =-16177.107 grad(E)=8.874 E(BOND)=631.220 E(ANGL)=342.602 | | E(DIHE)=2268.834 E(IMPR)=111.090 E(VDW )=1272.911 E(ELEC)=-20834.136 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=24.535 | | 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)=113.294 E(kin)=27.053 temperature=1.928 | | Etotal =91.282 grad(E)=0.748 E(BOND)=20.172 E(ANGL)=17.111 | | E(DIHE)=2.305 E(IMPR)=4.807 E(VDW )=15.107 E(ELEC)=72.863 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=0.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15960.746 E(kin)=353.807 temperature=25.217 | | Etotal =-16314.553 grad(E)=7.796 E(BOND)=636.932 E(ANGL)=307.774 | | E(DIHE)=2277.112 E(IMPR)=105.005 E(VDW )=1388.817 E(ELEC)=-21065.248 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=26.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15945.124 E(kin)=356.182 temperature=25.386 | | Etotal =-16301.306 grad(E)=8.004 E(BOND)=620.541 E(ANGL)=322.604 | | E(DIHE)=2268.761 E(IMPR)=105.773 E(VDW )=1357.639 E(ELEC)=-21008.024 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=24.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.301 E(kin)=7.922 temperature=0.565 | | Etotal =12.742 grad(E)=0.281 E(BOND)=13.143 E(ANGL)=6.375 | | E(DIHE)=2.614 E(IMPR)=1.541 E(VDW )=21.222 E(ELEC)=33.782 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15862.922 E(kin)=376.285 temperature=26.819 | | Etotal =-16239.207 grad(E)=8.439 E(BOND)=625.880 E(ANGL)=332.603 | | E(DIHE)=2268.798 E(IMPR)=108.432 E(VDW )=1315.275 E(ELEC)=-20921.080 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=24.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.167 E(kin)=28.309 temperature=2.018 | | Etotal =90.021 grad(E)=0.713 E(BOND)=17.842 E(ANGL)=16.331 | | E(DIHE)=2.465 E(IMPR)=4.451 E(VDW )=46.195 E(ELEC)=103.848 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=1.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15954.054 E(kin)=355.338 temperature=25.326 | | Etotal =-16309.392 grad(E)=7.796 E(BOND)=625.729 E(ANGL)=315.525 | | E(DIHE)=2270.211 E(IMPR)=102.760 E(VDW )=1331.473 E(ELEC)=-20986.210 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=24.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15962.491 E(kin)=350.014 temperature=24.947 | | Etotal =-16312.506 grad(E)=7.911 E(BOND)=617.085 E(ANGL)=318.648 | | E(DIHE)=2271.255 E(IMPR)=104.685 E(VDW )=1369.447 E(ELEC)=-21024.452 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=24.653 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.971 E(kin)=5.886 temperature=0.420 | | Etotal =7.529 grad(E)=0.194 E(BOND)=12.241 E(ANGL)=4.671 | | E(DIHE)=1.841 E(IMPR)=1.702 E(VDW )=19.287 E(ELEC)=29.033 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=0.953 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15896.112 E(kin)=367.528 temperature=26.195 | | Etotal =-16263.640 grad(E)=8.263 E(BOND)=622.949 E(ANGL)=327.951 | | E(DIHE)=2269.617 E(IMPR)=107.183 E(VDW )=1333.332 E(ELEC)=-20955.537 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=24.719 | | 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 150 steps ----------------------- | E(kin)+E(total)=105.122 E(kin)=26.442 temperature=1.885 | | Etotal =81.335 grad(E)=0.643 E(BOND)=16.714 E(ANGL)=15.111 | | E(DIHE)=2.554 E(IMPR)=4.158 E(VDW )=46.891 E(ELEC)=99.223 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=1.147 | | 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 622879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15920.305 E(kin)=344.662 temperature=24.565 | | Etotal =-16264.967 grad(E)=8.329 E(BOND)=638.331 E(ANGL)=346.947 | | E(DIHE)=2267.642 E(IMPR)=106.316 E(VDW )=1337.958 E(ELEC)=-20992.367 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=24.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15938.616 E(kin)=346.602 temperature=24.703 | | Etotal =-16285.218 grad(E)=8.040 E(BOND)=620.378 E(ANGL)=330.199 | | E(DIHE)=2267.604 E(IMPR)=106.252 E(VDW )=1329.056 E(ELEC)=-20969.908 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=25.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.395 E(kin)=2.986 temperature=0.213 | | Etotal =11.189 grad(E)=0.124 E(BOND)=12.338 E(ANGL)=7.390 | | E(DIHE)=1.528 E(IMPR)=2.451 E(VDW )=8.486 E(ELEC)=14.932 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=0.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15906.738 E(kin)=362.296 temperature=25.822 | | Etotal =-16269.034 grad(E)=8.207 E(BOND)=622.306 E(ANGL)=328.513 | | E(DIHE)=2269.114 E(IMPR)=106.950 E(VDW )=1332.263 E(ELEC)=-20959.130 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=24.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.026 E(kin)=24.672 temperature=1.758 | | Etotal =71.275 grad(E)=0.568 E(BOND)=15.774 E(ANGL)=13.633 | | E(DIHE)=2.497 E(IMPR)=3.825 E(VDW )=40.872 E(ELEC)=86.478 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=1.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.44038 -8.48740 -27.99826 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= 14121 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16264.967 grad(E)=8.329 E(BOND)=638.331 E(ANGL)=346.947 | | E(DIHE)=2267.642 E(IMPR)=106.316 E(VDW )=1337.958 E(ELEC)=-20992.367 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=24.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16273.134 grad(E)=8.007 E(BOND)=634.571 E(ANGL)=343.547 | | E(DIHE)=2267.588 E(IMPR)=105.406 E(VDW )=1337.887 E(ELEC)=-20992.319 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=24.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16332.029 grad(E)=5.505 E(BOND)=605.637 E(ANGL)=319.329 | | E(DIHE)=2267.142 E(IMPR)=100.364 E(VDW )=1337.346 E(ELEC)=-20991.897 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=24.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16371.800 grad(E)=5.422 E(BOND)=576.352 E(ANGL)=304.590 | | E(DIHE)=2266.520 E(IMPR)=105.061 E(VDW )=1336.827 E(ELEC)=-20991.173 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=24.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16375.350 grad(E)=9.019 E(BOND)=555.521 E(ANGL)=302.436 | | E(DIHE)=2266.606 E(IMPR)=122.621 E(VDW )=1336.084 E(ELEC)=-20988.502 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=24.079 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16395.348 grad(E)=3.915 E(BOND)=562.699 E(ANGL)=301.982 | | E(DIHE)=2266.538 E(IMPR)=96.916 E(VDW )=1336.367 E(ELEC)=-20989.783 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16415.221 grad(E)=2.725 E(BOND)=551.934 E(ANGL)=295.121 | | E(DIHE)=2266.751 E(IMPR)=93.971 E(VDW )=1335.641 E(ELEC)=-20988.434 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=24.080 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16427.556 grad(E)=3.276 E(BOND)=543.670 E(ANGL)=287.977 | | E(DIHE)=2267.191 E(IMPR)=95.536 E(VDW )=1334.664 E(ELEC)=-20986.253 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=24.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16422.434 grad(E)=7.029 E(BOND)=539.451 E(ANGL)=281.416 | | E(DIHE)=2267.230 E(IMPR)=112.027 E(VDW )=1332.946 E(ELEC)=-20985.168 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=24.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-16437.680 grad(E)=2.591 E(BOND)=540.243 E(ANGL)=283.982 | | E(DIHE)=2267.184 E(IMPR)=93.196 E(VDW )=1333.829 E(ELEC)=-20985.762 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=24.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16447.426 grad(E)=1.888 E(BOND)=536.625 E(ANGL)=280.804 | | E(DIHE)=2267.074 E(IMPR)=91.763 E(VDW )=1332.879 E(ELEC)=-20986.272 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=24.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16451.414 grad(E)=2.756 E(BOND)=534.409 E(ANGL)=278.369 | | E(DIHE)=2266.985 E(IMPR)=94.002 E(VDW )=1331.857 E(ELEC)=-20986.869 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=24.053 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16464.326 grad(E)=2.914 E(BOND)=531.704 E(ANGL)=273.236 | | E(DIHE)=2267.271 E(IMPR)=94.153 E(VDW )=1329.730 E(ELEC)=-20990.357 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=24.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16464.373 grad(E)=2.745 E(BOND)=531.688 E(ANGL)=273.412 | | E(DIHE)=2267.251 E(IMPR)=93.673 E(VDW )=1329.836 E(ELEC)=-20990.162 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=24.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16475.244 grad(E)=2.563 E(BOND)=531.587 E(ANGL)=269.729 | | E(DIHE)=2267.793 E(IMPR)=94.005 E(VDW )=1328.102 E(ELEC)=-20996.427 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=24.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16475.509 grad(E)=2.190 E(BOND)=531.228 E(ANGL)=269.963 | | E(DIHE)=2267.713 E(IMPR)=92.931 E(VDW )=1328.300 E(ELEC)=-20995.595 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16486.137 grad(E)=1.647 E(BOND)=531.196 E(ANGL)=267.013 | | E(DIHE)=2267.879 E(IMPR)=91.295 E(VDW )=1327.319 E(ELEC)=-21000.916 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=24.382 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16489.673 grad(E)=2.458 E(BOND)=533.377 E(ANGL)=265.458 | | E(DIHE)=2268.105 E(IMPR)=92.773 E(VDW )=1326.564 E(ELEC)=-21006.197 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16502.317 grad(E)=2.922 E(BOND)=537.097 E(ANGL)=263.537 | | E(DIHE)=2268.237 E(IMPR)=93.174 E(VDW )=1325.181 E(ELEC)=-21020.044 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=24.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16502.464 grad(E)=2.629 E(BOND)=536.430 E(ANGL)=263.460 | | E(DIHE)=2268.216 E(IMPR)=92.398 E(VDW )=1325.269 E(ELEC)=-21018.709 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=24.592 | | 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= 0.0003 ----------------------- | Etotal =-16509.030 grad(E)=3.761 E(BOND)=541.984 E(ANGL)=262.493 | | E(DIHE)=2268.317 E(IMPR)=95.732 E(VDW )=1324.580 E(ELEC)=-21032.621 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=24.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16511.070 grad(E)=2.378 E(BOND)=539.337 E(ANGL)=262.384 | | E(DIHE)=2268.266 E(IMPR)=91.850 E(VDW )=1324.701 E(ELEC)=-21028.077 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=24.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16520.024 grad(E)=1.419 E(BOND)=542.106 E(ANGL)=260.730 | | E(DIHE)=2268.279 E(IMPR)=89.714 E(VDW )=1324.529 E(ELEC)=-21035.744 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=24.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16520.732 grad(E)=1.735 E(BOND)=543.990 E(ANGL)=260.523 | | E(DIHE)=2268.297 E(IMPR)=90.154 E(VDW )=1324.550 E(ELEC)=-21038.583 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16525.981 grad(E)=1.905 E(BOND)=544.458 E(ANGL)=259.238 | | E(DIHE)=2268.506 E(IMPR)=89.713 E(VDW )=1324.277 E(ELEC)=-21042.549 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=24.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.984 grad(E)=1.945 E(BOND)=544.492 E(ANGL)=259.225 | | E(DIHE)=2268.511 E(IMPR)=89.771 E(VDW )=1324.273 E(ELEC)=-21042.633 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=24.693 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16531.180 grad(E)=1.939 E(BOND)=543.908 E(ANGL)=258.476 | | E(DIHE)=2268.592 E(IMPR)=89.074 E(VDW )=1323.834 E(ELEC)=-21045.502 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=24.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16531.181 grad(E)=1.919 E(BOND)=543.903 E(ANGL)=258.477 | | E(DIHE)=2268.591 E(IMPR)=89.046 E(VDW )=1323.837 E(ELEC)=-21045.473 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=24.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16537.502 grad(E)=1.659 E(BOND)=541.620 E(ANGL)=258.144 | | E(DIHE)=2268.317 E(IMPR)=88.462 E(VDW )=1323.375 E(ELEC)=-21047.781 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=24.516 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16537.924 grad(E)=2.116 E(BOND)=541.216 E(ANGL)=258.286 | | E(DIHE)=2268.234 E(IMPR)=89.270 E(VDW )=1323.275 E(ELEC)=-21048.548 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=24.481 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16544.173 grad(E)=1.788 E(BOND)=538.812 E(ANGL)=258.838 | | E(DIHE)=2267.828 E(IMPR)=88.913 E(VDW )=1323.178 E(ELEC)=-21051.836 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=24.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16544.207 grad(E)=1.659 E(BOND)=538.872 E(ANGL)=258.737 | | E(DIHE)=2267.854 E(IMPR)=88.663 E(VDW )=1323.171 E(ELEC)=-21051.611 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=24.359 | | E(COUP)=0.000 E(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 =-16549.053 grad(E)=1.085 E(BOND)=537.210 E(ANGL)=258.264 | | E(DIHE)=2267.721 E(IMPR)=87.991 E(VDW )=1323.379 E(ELEC)=-21053.545 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=24.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16549.390 grad(E)=1.341 E(BOND)=537.048 E(ANGL)=258.319 | | E(DIHE)=2267.684 E(IMPR)=88.401 E(VDW )=1323.485 E(ELEC)=-21054.204 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=24.338 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16553.527 grad(E)=1.155 E(BOND)=535.588 E(ANGL)=257.735 | | E(DIHE)=2267.594 E(IMPR)=87.748 E(VDW )=1323.801 E(ELEC)=-21055.877 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=24.382 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16553.741 grad(E)=1.435 E(BOND)=535.424 E(ANGL)=257.741 | | E(DIHE)=2267.574 E(IMPR)=88.064 E(VDW )=1323.914 E(ELEC)=-21056.351 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=24.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16557.693 grad(E)=2.138 E(BOND)=534.091 E(ANGL)=257.627 | | E(DIHE)=2267.316 E(IMPR)=88.866 E(VDW )=1324.250 E(ELEC)=-21059.839 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=24.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16557.726 grad(E)=1.954 E(BOND)=534.137 E(ANGL)=257.586 | | E(DIHE)=2267.336 E(IMPR)=88.564 E(VDW )=1324.213 E(ELEC)=-21059.547 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=24.493 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16562.711 grad(E)=1.173 E(BOND)=533.832 E(ANGL)=258.219 | | E(DIHE)=2266.980 E(IMPR)=87.306 E(VDW )=1324.692 E(ELEC)=-21063.837 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=24.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16563.046 grad(E)=1.422 E(BOND)=534.079 E(ANGL)=258.662 | | E(DIHE)=2266.872 E(IMPR)=87.570 E(VDW )=1324.898 E(ELEC)=-21065.265 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16567.151 grad(E)=1.160 E(BOND)=534.539 E(ANGL)=258.407 | | E(DIHE)=2266.717 E(IMPR)=87.362 E(VDW )=1325.396 E(ELEC)=-21069.735 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=24.651 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16568.230 grad(E)=1.769 E(BOND)=535.651 E(ANGL)=258.646 | | E(DIHE)=2266.603 E(IMPR)=88.225 E(VDW )=1325.898 E(ELEC)=-21073.470 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=24.674 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16570.160 grad(E)=2.579 E(BOND)=538.543 E(ANGL)=258.466 | | E(DIHE)=2266.498 E(IMPR)=90.024 E(VDW )=1327.330 E(ELEC)=-21081.373 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=24.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16571.416 grad(E)=1.430 E(BOND)=537.121 E(ANGL)=258.342 | | E(DIHE)=2266.531 E(IMPR)=87.900 E(VDW )=1326.732 E(ELEC)=-21078.334 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=24.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-16574.628 grad(E)=0.992 E(BOND)=537.165 E(ANGL)=257.505 | | E(DIHE)=2266.570 E(IMPR)=87.433 E(VDW )=1327.345 E(ELEC)=-21080.947 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=24.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-16575.977 grad(E)=1.351 E(BOND)=538.032 E(ANGL)=257.044 | | E(DIHE)=2266.648 E(IMPR)=87.840 E(VDW )=1328.160 E(ELEC)=-21084.046 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=24.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16578.979 grad(E)=1.772 E(BOND)=538.896 E(ANGL)=256.949 | | E(DIHE)=2266.746 E(IMPR)=88.123 E(VDW )=1329.580 E(ELEC)=-21089.427 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=24.570 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16579.200 grad(E)=1.376 E(BOND)=538.516 E(ANGL)=256.858 | | E(DIHE)=2266.719 E(IMPR)=87.567 E(VDW )=1329.264 E(ELEC)=-21088.313 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=24.579 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16581.880 grad(E)=1.493 E(BOND)=539.667 E(ANGL)=256.828 | | E(DIHE)=2266.776 E(IMPR)=87.837 E(VDW )=1330.391 E(ELEC)=-21093.319 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16581.959 grad(E)=1.263 E(BOND)=539.395 E(ANGL)=256.758 | | E(DIHE)=2266.765 E(IMPR)=87.534 E(VDW )=1330.218 E(ELEC)=-21092.599 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=24.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16584.618 grad(E)=1.201 E(BOND)=539.539 E(ANGL)=257.039 | | E(DIHE)=2266.687 E(IMPR)=87.316 E(VDW )=1331.091 E(ELEC)=-21096.109 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=24.377 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16584.677 grad(E)=1.392 E(BOND)=539.645 E(ANGL)=257.144 | | E(DIHE)=2266.677 E(IMPR)=87.528 E(VDW )=1331.252 E(ELEC)=-21096.718 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=24.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16587.404 grad(E)=1.355 E(BOND)=538.854 E(ANGL)=257.422 | | E(DIHE)=2266.590 E(IMPR)=87.356 E(VDW )=1332.392 E(ELEC)=-21099.689 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=24.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16587.404 grad(E)=1.359 E(BOND)=538.853 E(ANGL)=257.424 | | E(DIHE)=2266.590 E(IMPR)=87.360 E(VDW )=1332.396 E(ELEC)=-21099.698 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=24.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16590.385 grad(E)=0.992 E(BOND)=537.393 E(ANGL)=257.130 | | E(DIHE)=2266.560 E(IMPR)=86.847 E(VDW )=1333.428 E(ELEC)=-21101.293 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=23.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16590.448 grad(E)=1.136 E(BOND)=537.266 E(ANGL)=257.151 | | E(DIHE)=2266.561 E(IMPR)=86.987 E(VDW )=1333.613 E(ELEC)=-21101.558 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=23.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16592.486 grad(E)=1.216 E(BOND)=535.832 E(ANGL)=256.661 | | E(DIHE)=2266.521 E(IMPR)=87.113 E(VDW )=1334.494 E(ELEC)=-21102.495 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=23.777 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16592.489 grad(E)=1.171 E(BOND)=535.867 E(ANGL)=256.667 | | E(DIHE)=2266.522 E(IMPR)=87.062 E(VDW )=1334.460 E(ELEC)=-21102.460 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=23.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16594.459 grad(E)=0.964 E(BOND)=535.312 E(ANGL)=256.102 | | E(DIHE)=2266.559 E(IMPR)=86.909 E(VDW )=1335.228 E(ELEC)=-21103.864 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=23.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16594.461 grad(E)=0.931 E(BOND)=535.314 E(ANGL)=256.110 | | E(DIHE)=2266.558 E(IMPR)=86.876 E(VDW )=1335.201 E(ELEC)=-21103.817 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=23.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16596.268 grad(E)=0.712 E(BOND)=535.343 E(ANGL)=256.030 | | E(DIHE)=2266.675 E(IMPR)=86.501 E(VDW )=1335.694 E(ELEC)=-21105.776 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=23.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-16596.729 grad(E)=1.047 E(BOND)=535.672 E(ANGL)=256.173 | | E(DIHE)=2266.781 E(IMPR)=86.642 E(VDW )=1336.127 E(ELEC)=-21107.381 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=23.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16598.414 grad(E)=1.548 E(BOND)=536.267 E(ANGL)=256.132 | | E(DIHE)=2266.900 E(IMPR)=87.145 E(VDW )=1337.316 E(ELEC)=-21111.397 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=23.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16598.533 grad(E)=1.213 E(BOND)=536.071 E(ANGL)=256.083 | | E(DIHE)=2266.872 E(IMPR)=86.728 E(VDW )=1337.062 E(ELEC)=-21110.577 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=23.532 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16600.811 grad(E)=0.798 E(BOND)=536.507 E(ANGL)=255.599 | | E(DIHE)=2266.949 E(IMPR)=86.268 E(VDW )=1338.152 E(ELEC)=-21113.497 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=23.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16600.979 grad(E)=0.993 E(BOND)=536.825 E(ANGL)=255.540 | | E(DIHE)=2266.983 E(IMPR)=86.430 E(VDW )=1338.562 E(ELEC)=-21114.533 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=23.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16602.989 grad(E)=0.788 E(BOND)=537.211 E(ANGL)=254.385 | | E(DIHE)=2267.171 E(IMPR)=86.213 E(VDW )=1339.634 E(ELEC)=-21116.863 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=23.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16603.099 grad(E)=0.978 E(BOND)=537.467 E(ANGL)=254.130 | | E(DIHE)=2267.234 E(IMPR)=86.376 E(VDW )=1339.966 E(ELEC)=-21117.550 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=23.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16604.283 grad(E)=1.529 E(BOND)=538.668 E(ANGL)=253.074 | | E(DIHE)=2267.443 E(IMPR)=87.124 E(VDW )=1341.512 E(ELEC)=-21121.369 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=23.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16604.544 grad(E)=1.033 E(BOND)=538.196 E(ANGL)=253.314 | | E(DIHE)=2267.378 E(IMPR)=86.499 E(VDW )=1341.038 E(ELEC)=-21120.233 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=23.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16606.160 grad(E)=0.883 E(BOND)=539.031 E(ANGL)=252.999 | | E(DIHE)=2267.427 E(IMPR)=86.447 E(VDW )=1342.236 E(ELEC)=-21123.496 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=23.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16606.184 grad(E)=0.992 E(BOND)=539.187 E(ANGL)=252.985 | | E(DIHE)=2267.436 E(IMPR)=86.553 E(VDW )=1342.403 E(ELEC)=-21123.935 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=23.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16607.597 grad(E)=1.099 E(BOND)=539.872 E(ANGL)=252.869 | | E(DIHE)=2267.430 E(IMPR)=86.765 E(VDW )=1343.789 E(ELEC)=-21127.463 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=23.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16607.603 grad(E)=1.031 E(BOND)=539.813 E(ANGL)=252.865 | | E(DIHE)=2267.430 E(IMPR)=86.692 E(VDW )=1343.703 E(ELEC)=-21127.250 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=23.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16609.256 grad(E)=0.722 E(BOND)=540.058 E(ANGL)=252.608 | | E(DIHE)=2267.492 E(IMPR)=86.412 E(VDW )=1345.163 E(ELEC)=-21130.161 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=23.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16609.302 grad(E)=0.840 E(BOND)=540.178 E(ANGL)=252.600 | | E(DIHE)=2267.507 E(IMPR)=86.506 E(VDW )=1345.458 E(ELEC)=-21130.731 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=23.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16610.856 grad(E)=0.628 E(BOND)=539.249 E(ANGL)=252.314 | | E(DIHE)=2267.617 E(IMPR)=86.181 E(VDW )=1346.713 E(ELEC)=-21132.158 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=23.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16611.117 grad(E)=0.869 E(BOND)=538.894 E(ANGL)=252.290 | | E(DIHE)=2267.693 E(IMPR)=86.259 E(VDW )=1347.500 E(ELEC)=-21133.025 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=23.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16611.626 grad(E)=1.693 E(BOND)=537.525 E(ANGL)=252.658 | | E(DIHE)=2267.667 E(IMPR)=87.205 E(VDW )=1349.587 E(ELEC)=-21135.436 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=23.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16612.172 grad(E)=0.915 E(BOND)=537.974 E(ANGL)=252.423 | | E(DIHE)=2267.673 E(IMPR)=86.280 E(VDW )=1348.699 E(ELEC)=-21134.430 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=23.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16613.478 grad(E)=0.624 E(BOND)=537.331 E(ANGL)=252.759 | | E(DIHE)=2267.645 E(IMPR)=85.966 E(VDW )=1349.844 E(ELEC)=-21136.139 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=23.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16613.555 grad(E)=0.766 E(BOND)=537.223 E(ANGL)=252.923 | | E(DIHE)=2267.640 E(IMPR)=86.024 E(VDW )=1350.205 E(ELEC)=-21136.666 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=23.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16614.805 grad(E)=0.606 E(BOND)=537.024 E(ANGL)=252.840 | | E(DIHE)=2267.579 E(IMPR)=85.881 E(VDW )=1351.218 E(ELEC)=-21138.479 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=23.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16614.923 grad(E)=0.796 E(BOND)=537.048 E(ANGL)=252.880 | | E(DIHE)=2267.563 E(IMPR)=86.016 E(VDW )=1351.650 E(ELEC)=-21139.230 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=23.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16615.883 grad(E)=1.248 E(BOND)=537.025 E(ANGL)=252.420 | | E(DIHE)=2267.562 E(IMPR)=86.460 E(VDW )=1353.166 E(ELEC)=-21141.593 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=23.493 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16615.977 grad(E)=0.943 E(BOND)=536.964 E(ANGL)=252.482 | | E(DIHE)=2267.560 E(IMPR)=86.167 E(VDW )=1352.811 E(ELEC)=-21141.052 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=23.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16617.075 grad(E)=0.744 E(BOND)=536.832 E(ANGL)=252.164 | | E(DIHE)=2267.544 E(IMPR)=86.169 E(VDW )=1354.080 E(ELEC)=-21142.815 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=23.468 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16617.077 grad(E)=0.775 E(BOND)=536.836 E(ANGL)=252.156 | | E(DIHE)=2267.544 E(IMPR)=86.198 E(VDW )=1354.136 E(ELEC)=-21142.891 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=23.467 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16618.213 grad(E)=0.547 E(BOND)=536.825 E(ANGL)=251.916 | | E(DIHE)=2267.526 E(IMPR)=86.075 E(VDW )=1355.037 E(ELEC)=-21144.447 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=23.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-16618.640 grad(E)=0.771 E(BOND)=537.097 E(ANGL)=251.830 | | E(DIHE)=2267.515 E(IMPR)=86.239 E(VDW )=1356.048 E(ELEC)=-21146.143 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=23.411 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-16619.487 grad(E)=1.295 E(BOND)=538.540 E(ANGL)=251.494 | | E(DIHE)=2267.791 E(IMPR)=86.764 E(VDW )=1358.100 E(ELEC)=-21151.111 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=23.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16619.707 grad(E)=0.857 E(BOND)=537.992 E(ANGL)=251.524 | | E(DIHE)=2267.701 E(IMPR)=86.313 E(VDW )=1357.449 E(ELEC)=-21149.563 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=23.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16620.825 grad(E)=0.696 E(BOND)=539.049 E(ANGL)=251.459 | | E(DIHE)=2267.829 E(IMPR)=86.028 E(VDW )=1358.944 E(ELEC)=-21153.142 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=23.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16620.828 grad(E)=0.730 E(BOND)=539.119 E(ANGL)=251.465 | | E(DIHE)=2267.836 E(IMPR)=86.040 E(VDW )=1359.023 E(ELEC)=-21153.327 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=23.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16621.743 grad(E)=0.797 E(BOND)=539.380 E(ANGL)=251.383 | | E(DIHE)=2267.854 E(IMPR)=86.034 E(VDW )=1360.123 E(ELEC)=-21155.434 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=23.532 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16621.756 grad(E)=0.896 E(BOND)=539.436 E(ANGL)=251.386 | | E(DIHE)=2267.857 E(IMPR)=86.101 E(VDW )=1360.269 E(ELEC)=-21155.709 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=23.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16622.824 grad(E)=0.654 E(BOND)=539.489 E(ANGL)=251.273 | | E(DIHE)=2267.898 E(IMPR)=85.857 E(VDW )=1361.525 E(ELEC)=-21157.739 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=23.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16622.849 grad(E)=0.753 E(BOND)=539.537 E(ANGL)=251.279 | | E(DIHE)=2267.906 E(IMPR)=85.904 E(VDW )=1361.753 E(ELEC)=-21158.100 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=23.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16623.907 grad(E)=0.604 E(BOND)=539.377 E(ANGL)=250.943 | | E(DIHE)=2267.942 E(IMPR)=85.754 E(VDW )=1362.749 E(ELEC)=-21159.701 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=23.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16624.080 grad(E)=0.853 E(BOND)=539.407 E(ANGL)=250.819 | | E(DIHE)=2267.970 E(IMPR)=85.889 E(VDW )=1363.358 E(ELEC)=-21160.656 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=23.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16624.871 grad(E)=1.068 E(BOND)=539.765 E(ANGL)=250.704 | | E(DIHE)=2268.026 E(IMPR)=85.986 E(VDW )=1365.025 E(ELEC)=-21163.606 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=23.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16624.986 grad(E)=0.754 E(BOND)=539.614 E(ANGL)=250.694 | | E(DIHE)=2268.009 E(IMPR)=85.748 E(VDW )=1364.580 E(ELEC)=-21162.831 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=23.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16625.965 grad(E)=0.513 E(BOND)=539.671 E(ANGL)=250.878 | | E(DIHE)=2268.033 E(IMPR)=85.630 E(VDW )=1365.594 E(ELEC)=-21164.804 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16626.137 grad(E)=0.687 E(BOND)=539.833 E(ANGL)=251.077 | | E(DIHE)=2268.055 E(IMPR)=85.757 E(VDW )=1366.245 E(ELEC)=-21166.042 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=23.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16627.114 grad(E)=0.730 E(BOND)=539.298 E(ANGL)=251.050 | | E(DIHE)=2267.924 E(IMPR)=85.671 E(VDW )=1367.808 E(ELEC)=-21167.883 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=23.770 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16627.115 grad(E)=0.747 E(BOND)=539.291 E(ANGL)=251.053 | | E(DIHE)=2267.921 E(IMPR)=85.681 E(VDW )=1367.846 E(ELEC)=-21167.928 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=23.770 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16627.826 grad(E)=0.924 E(BOND)=538.509 E(ANGL)=250.582 | | E(DIHE)=2268.032 E(IMPR)=85.684 E(VDW )=1369.447 E(ELEC)=-21169.249 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=23.736 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-16627.883 grad(E)=0.708 E(BOND)=538.638 E(ANGL)=250.656 | | E(DIHE)=2268.007 E(IMPR)=85.549 E(VDW )=1369.101 E(ELEC)=-21168.968 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=23.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16628.788 grad(E)=0.501 E(BOND)=538.044 E(ANGL)=250.417 | | E(DIHE)=2268.145 E(IMPR)=85.372 E(VDW )=1370.241 E(ELEC)=-21170.065 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=23.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16628.892 grad(E)=0.656 E(BOND)=537.862 E(ANGL)=250.364 | | E(DIHE)=2268.216 E(IMPR)=85.432 E(VDW )=1370.788 E(ELEC)=-21170.581 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=23.674 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16629.806 grad(E)=0.729 E(BOND)=537.941 E(ANGL)=250.517 | | E(DIHE)=2268.109 E(IMPR)=85.692 E(VDW )=1372.274 E(ELEC)=-21173.066 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=23.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16629.808 grad(E)=0.766 E(BOND)=537.957 E(ANGL)=250.532 | | E(DIHE)=2268.104 E(IMPR)=85.728 E(VDW )=1372.351 E(ELEC)=-21173.193 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=23.601 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16630.554 grad(E)=0.861 E(BOND)=538.500 E(ANGL)=250.740 | | E(DIHE)=2268.051 E(IMPR)=85.834 E(VDW )=1374.004 E(ELEC)=-21176.389 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=23.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16630.581 grad(E)=0.716 E(BOND)=538.388 E(ANGL)=250.689 | | E(DIHE)=2268.058 E(IMPR)=85.724 E(VDW )=1373.741 E(ELEC)=-21175.887 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=23.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16631.417 grad(E)=0.607 E(BOND)=538.732 E(ANGL)=250.455 | | E(DIHE)=2268.123 E(IMPR)=85.599 E(VDW )=1375.039 E(ELEC)=-21178.287 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=23.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16631.469 grad(E)=0.766 E(BOND)=538.890 E(ANGL)=250.417 | | E(DIHE)=2268.146 E(IMPR)=85.675 E(VDW )=1375.460 E(ELEC)=-21179.054 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=23.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16632.197 grad(E)=0.780 E(BOND)=539.570 E(ANGL)=249.937 | | E(DIHE)=2268.244 E(IMPR)=85.851 E(VDW )=1377.073 E(ELEC)=-21181.933 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=23.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16632.222 grad(E)=0.649 E(BOND)=539.439 E(ANGL)=249.992 | | E(DIHE)=2268.228 E(IMPR)=85.739 E(VDW )=1376.823 E(ELEC)=-21181.493 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=23.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16632.977 grad(E)=0.451 E(BOND)=539.704 E(ANGL)=249.806 | | E(DIHE)=2268.232 E(IMPR)=85.853 E(VDW )=1377.746 E(ELEC)=-21183.122 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=23.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16633.139 grad(E)=0.616 E(BOND)=540.021 E(ANGL)=249.745 | | E(DIHE)=2268.241 E(IMPR)=86.089 E(VDW )=1378.422 E(ELEC)=-21184.296 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=23.489 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16633.819 grad(E)=0.902 E(BOND)=540.432 E(ANGL)=249.680 | | E(DIHE)=2268.385 E(IMPR)=86.138 E(VDW )=1379.794 E(ELEC)=-21187.034 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=23.464 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16633.842 grad(E)=0.759 E(BOND)=540.342 E(ANGL)=249.674 | | E(DIHE)=2268.362 E(IMPR)=86.054 E(VDW )=1379.583 E(ELEC)=-21186.619 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=23.468 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16634.586 grad(E)=0.604 E(BOND)=540.634 E(ANGL)=249.775 | | E(DIHE)=2268.500 E(IMPR)=85.755 E(VDW )=1380.679 E(ELEC)=-21188.948 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16634.588 grad(E)=0.640 E(BOND)=540.661 E(ANGL)=249.788 | | E(DIHE)=2268.509 E(IMPR)=85.761 E(VDW )=1380.748 E(ELEC)=-21189.091 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16635.353 grad(E)=0.476 E(BOND)=540.539 E(ANGL)=249.951 | | E(DIHE)=2268.480 E(IMPR)=85.771 E(VDW )=1381.490 E(ELEC)=-21190.580 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=23.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-16635.553 grad(E)=0.688 E(BOND)=540.568 E(ANGL)=250.173 | | E(DIHE)=2268.463 E(IMPR)=85.970 E(VDW )=1382.124 E(ELEC)=-21191.822 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=23.488 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16635.948 grad(E)=1.198 E(BOND)=540.356 E(ANGL)=250.199 | | E(DIHE)=2268.486 E(IMPR)=86.654 E(VDW )=1383.279 E(ELEC)=-21193.677 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=23.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16636.160 grad(E)=0.708 E(BOND)=540.379 E(ANGL)=250.152 | | E(DIHE)=2268.476 E(IMPR)=86.150 E(VDW )=1382.844 E(ELEC)=-21192.991 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=23.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16636.903 grad(E)=0.459 E(BOND)=540.021 E(ANGL)=249.881 | | E(DIHE)=2268.563 E(IMPR)=86.078 E(VDW )=1383.530 E(ELEC)=-21193.795 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=23.499 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16636.943 grad(E)=0.555 E(BOND)=539.968 E(ANGL)=249.831 | | E(DIHE)=2268.592 E(IMPR)=86.141 E(VDW )=1383.733 E(ELEC)=-21194.027 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=23.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16637.623 grad(E)=0.429 E(BOND)=539.491 E(ANGL)=249.573 | | E(DIHE)=2268.702 E(IMPR)=85.950 E(VDW )=1384.377 E(ELEC)=-21194.762 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=23.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-16637.758 grad(E)=0.614 E(BOND)=539.270 E(ANGL)=249.459 | | E(DIHE)=2268.781 E(IMPR)=85.950 E(VDW )=1384.827 E(ELEC)=-21195.264 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=23.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16638.339 grad(E)=0.846 E(BOND)=538.772 E(ANGL)=249.781 | | E(DIHE)=2268.803 E(IMPR)=86.243 E(VDW )=1385.952 E(ELEC)=-21196.957 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=23.577 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-16638.391 grad(E)=0.643 E(BOND)=538.849 E(ANGL)=249.686 | | E(DIHE)=2268.797 E(IMPR)=86.061 E(VDW )=1385.698 E(ELEC)=-21196.581 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=23.565 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16639.177 grad(E)=0.460 E(BOND)=538.604 E(ANGL)=249.954 | | E(DIHE)=2268.758 E(IMPR)=86.210 E(VDW )=1386.507 E(ELEC)=-21198.041 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=23.608 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16639.226 grad(E)=0.571 E(BOND)=538.587 E(ANGL)=250.076 | | E(DIHE)=2268.748 E(IMPR)=86.344 E(VDW )=1386.770 E(ELEC)=-21198.505 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=23.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16639.949 grad(E)=0.632 E(BOND)=538.574 E(ANGL)=249.500 | | E(DIHE)=2268.921 E(IMPR)=86.219 E(VDW )=1387.523 E(ELEC)=-21199.830 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=23.650 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16639.955 grad(E)=0.695 E(BOND)=538.592 E(ANGL)=249.452 | | E(DIHE)=2268.940 E(IMPR)=86.238 E(VDW )=1387.603 E(ELEC)=-21199.968 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=23.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16640.391 grad(E)=0.861 E(BOND)=538.944 E(ANGL)=248.944 | | E(DIHE)=2269.105 E(IMPR)=86.176 E(VDW )=1388.419 E(ELEC)=-21201.504 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=23.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-16640.475 grad(E)=0.582 E(BOND)=538.808 E(ANGL)=249.067 | | E(DIHE)=2269.057 E(IMPR)=86.051 E(VDW )=1388.182 E(ELEC)=-21201.065 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=23.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.025 grad(E)=0.410 E(BOND)=539.061 E(ANGL)=249.062 | | E(DIHE)=2269.024 E(IMPR)=86.007 E(VDW )=1388.590 E(ELEC)=-21202.038 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.214 grad(E)=0.576 E(BOND)=539.441 E(ANGL)=249.131 | | E(DIHE)=2268.994 E(IMPR)=86.110 E(VDW )=1389.015 E(ELEC)=-21203.029 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=23.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16641.511 grad(E)=1.052 E(BOND)=540.311 E(ANGL)=249.322 | | E(DIHE)=2268.882 E(IMPR)=86.411 E(VDW )=1389.879 E(ELEC)=-21205.390 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=23.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16641.670 grad(E)=0.626 E(BOND)=539.948 E(ANGL)=249.224 | | E(DIHE)=2268.922 E(IMPR)=86.107 E(VDW )=1389.555 E(ELEC)=-21204.516 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=23.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16642.254 grad(E)=0.426 E(BOND)=540.385 E(ANGL)=249.185 | | E(DIHE)=2268.905 E(IMPR)=85.939 E(VDW )=1390.109 E(ELEC)=-21206.011 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=23.691 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16642.305 grad(E)=0.541 E(BOND)=540.606 E(ANGL)=249.200 | | E(DIHE)=2268.900 E(IMPR)=85.964 E(VDW )=1390.333 E(ELEC)=-21206.602 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=23.689 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16642.916 grad(E)=0.414 E(BOND)=540.658 E(ANGL)=249.186 | | E(DIHE)=2268.873 E(IMPR)=85.815 E(VDW )=1390.855 E(ELEC)=-21207.596 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=23.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16642.972 grad(E)=0.539 E(BOND)=540.731 E(ANGL)=249.213 | | E(DIHE)=2268.865 E(IMPR)=85.849 E(VDW )=1391.071 E(ELEC)=-21207.997 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=23.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16643.491 grad(E)=0.734 E(BOND)=540.391 E(ANGL)=249.446 | | E(DIHE)=2268.680 E(IMPR)=86.043 E(VDW )=1391.681 E(ELEC)=-21208.654 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=23.516 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16643.516 grad(E)=0.598 E(BOND)=540.424 E(ANGL)=249.388 | | E(DIHE)=2268.712 E(IMPR)=85.945 E(VDW )=1391.572 E(ELEC)=-21208.540 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=23.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16644.014 grad(E)=0.605 E(BOND)=540.148 E(ANGL)=249.601 | | E(DIHE)=2268.605 E(IMPR)=85.903 E(VDW )=1392.042 E(ELEC)=-21209.145 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=23.428 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.017 grad(E)=0.556 E(BOND)=540.161 E(ANGL)=249.579 | | E(DIHE)=2268.613 E(IMPR)=85.879 E(VDW )=1392.005 E(ELEC)=-21209.098 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=23.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16644.513 grad(E)=0.505 E(BOND)=539.986 E(ANGL)=249.633 | | E(DIHE)=2268.575 E(IMPR)=85.732 E(VDW )=1392.377 E(ELEC)=-21209.803 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=23.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.525 grad(E)=0.587 E(BOND)=539.972 E(ANGL)=249.654 | | E(DIHE)=2268.568 E(IMPR)=85.749 E(VDW )=1392.445 E(ELEC)=-21209.929 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=23.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16644.982 grad(E)=0.561 E(BOND)=539.860 E(ANGL)=249.764 | | E(DIHE)=2268.551 E(IMPR)=85.644 E(VDW )=1392.811 E(ELEC)=-21210.714 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=23.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.986 grad(E)=0.506 E(BOND)=539.861 E(ANGL)=249.748 | | E(DIHE)=2268.553 E(IMPR)=85.624 E(VDW )=1392.776 E(ELEC)=-21210.642 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=23.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16645.470 grad(E)=0.350 E(BOND)=539.538 E(ANGL)=249.866 | | E(DIHE)=2268.532 E(IMPR)=85.611 E(VDW )=1393.016 E(ELEC)=-21210.906 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=23.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16645.578 grad(E)=0.477 E(BOND)=539.377 E(ANGL)=250.005 | | E(DIHE)=2268.519 E(IMPR)=85.699 E(VDW )=1393.200 E(ELEC)=-21211.099 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=23.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16646.020 grad(E)=0.664 E(BOND)=538.935 E(ANGL)=249.705 | | E(DIHE)=2268.470 E(IMPR)=85.879 E(VDW )=1393.531 E(ELEC)=-21211.188 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=23.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16646.033 grad(E)=0.563 E(BOND)=538.980 E(ANGL)=249.735 | | E(DIHE)=2268.476 E(IMPR)=85.812 E(VDW )=1393.482 E(ELEC)=-21211.176 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=23.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16646.460 grad(E)=0.512 E(BOND)=538.807 E(ANGL)=249.611 | | E(DIHE)=2268.412 E(IMPR)=85.732 E(VDW )=1393.775 E(ELEC)=-21211.556 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=23.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16646.462 grad(E)=0.480 E(BOND)=538.811 E(ANGL)=249.614 | | E(DIHE)=2268.416 E(IMPR)=85.721 E(VDW )=1393.757 E(ELEC)=-21211.533 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=23.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16646.911 grad(E)=0.349 E(BOND)=539.083 E(ANGL)=249.613 | | E(DIHE)=2268.394 E(IMPR)=85.673 E(VDW )=1393.951 E(ELEC)=-21212.368 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=23.090 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16647.009 grad(E)=0.493 E(BOND)=539.357 E(ANGL)=249.659 | | E(DIHE)=2268.382 E(IMPR)=85.732 E(VDW )=1394.098 E(ELEC)=-21212.975 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=23.079 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16647.262 grad(E)=0.894 E(BOND)=540.200 E(ANGL)=249.820 | | E(DIHE)=2268.340 E(IMPR)=85.990 E(VDW )=1394.454 E(ELEC)=-21214.629 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=23.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-16647.364 grad(E)=0.555 E(BOND)=539.870 E(ANGL)=249.743 | | E(DIHE)=2268.353 E(IMPR)=85.772 E(VDW )=1394.327 E(ELEC)=-21214.052 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=23.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16647.792 grad(E)=0.403 E(BOND)=540.246 E(ANGL)=249.806 | | E(DIHE)=2268.285 E(IMPR)=85.675 E(VDW )=1394.604 E(ELEC)=-21214.969 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=23.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16647.810 grad(E)=0.483 E(BOND)=540.362 E(ANGL)=249.837 | | E(DIHE)=2268.269 E(IMPR)=85.698 E(VDW )=1394.676 E(ELEC)=-21215.200 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=23.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16648.232 grad(E)=0.420 E(BOND)=540.467 E(ANGL)=249.706 | | E(DIHE)=2268.213 E(IMPR)=85.503 E(VDW )=1394.918 E(ELEC)=-21215.712 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=23.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16648.257 grad(E)=0.530 E(BOND)=540.526 E(ANGL)=249.681 | | E(DIHE)=2268.197 E(IMPR)=85.500 E(VDW )=1394.996 E(ELEC)=-21215.872 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=23.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16648.617 grad(E)=0.582 E(BOND)=540.754 E(ANGL)=249.558 | | E(DIHE)=2268.173 E(IMPR)=85.373 E(VDW )=1395.270 E(ELEC)=-21216.553 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=23.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16648.632 grad(E)=0.479 E(BOND)=540.702 E(ANGL)=249.569 | | E(DIHE)=2268.176 E(IMPR)=85.347 E(VDW )=1395.224 E(ELEC)=-21216.442 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16649.034 grad(E)=0.357 E(BOND)=540.858 E(ANGL)=249.560 | | E(DIHE)=2268.143 E(IMPR)=85.368 E(VDW )=1395.387 E(ELEC)=-21217.063 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=23.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16649.084 grad(E)=0.476 E(BOND)=540.979 E(ANGL)=249.586 | | E(DIHE)=2268.128 E(IMPR)=85.447 E(VDW )=1395.471 E(ELEC)=-21217.372 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=23.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16649.426 grad(E)=0.628 E(BOND)=541.063 E(ANGL)=249.543 | | E(DIHE)=2268.207 E(IMPR)=85.550 E(VDW )=1395.711 E(ELEC)=-21218.222 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=23.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-16649.447 grad(E)=0.498 E(BOND)=541.032 E(ANGL)=249.541 | | E(DIHE)=2268.191 E(IMPR)=85.472 E(VDW )=1395.663 E(ELEC)=-21218.058 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=23.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16649.907 grad(E)=0.336 E(BOND)=540.795 E(ANGL)=249.411 | | E(DIHE)=2268.285 E(IMPR)=85.347 E(VDW )=1395.838 E(ELEC)=-21218.485 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=23.363 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16649.942 grad(E)=0.420 E(BOND)=540.750 E(ANGL)=249.390 | | E(DIHE)=2268.320 E(IMPR)=85.358 E(VDW )=1395.903 E(ELEC)=-21218.638 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=23.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16650.382 grad(E)=0.397 E(BOND)=540.174 E(ANGL)=249.321 | | E(DIHE)=2268.285 E(IMPR)=85.287 E(VDW )=1395.992 E(ELEC)=-21218.432 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=23.486 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16650.412 grad(E)=0.512 E(BOND)=540.016 E(ANGL)=249.321 | | E(DIHE)=2268.275 E(IMPR)=85.312 E(VDW )=1396.023 E(ELEC)=-21218.361 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=23.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16650.553 grad(E)=0.859 E(BOND)=539.510 E(ANGL)=249.365 | | E(DIHE)=2268.210 E(IMPR)=85.359 E(VDW )=1396.186 E(ELEC)=-21218.201 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=23.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16650.688 grad(E)=0.461 E(BOND)=539.688 E(ANGL)=249.329 | | E(DIHE)=2268.236 E(IMPR)=85.200 E(VDW )=1396.117 E(ELEC)=-21218.268 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=23.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16651.010 grad(E)=0.313 E(BOND)=539.598 E(ANGL)=249.275 | | E(DIHE)=2268.225 E(IMPR)=85.104 E(VDW )=1396.197 E(ELEC)=-21218.463 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=23.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16651.081 grad(E)=0.423 E(BOND)=539.577 E(ANGL)=249.263 | | E(DIHE)=2268.221 E(IMPR)=85.114 E(VDW )=1396.259 E(ELEC)=-21218.604 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=23.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16651.462 grad(E)=0.402 E(BOND)=539.732 E(ANGL)=249.184 | | E(DIHE)=2268.192 E(IMPR)=85.070 E(VDW )=1396.412 E(ELEC)=-21219.263 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=23.758 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16651.472 grad(E)=0.471 E(BOND)=539.778 E(ANGL)=249.180 | | E(DIHE)=2268.188 E(IMPR)=85.094 E(VDW )=1396.442 E(ELEC)=-21219.387 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=23.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16651.741 grad(E)=0.624 E(BOND)=540.080 E(ANGL)=249.129 | | E(DIHE)=2268.055 E(IMPR)=85.171 E(VDW )=1396.589 E(ELEC)=-21220.052 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=23.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16651.770 grad(E)=0.462 E(BOND)=539.991 E(ANGL)=249.131 | | E(DIHE)=2268.086 E(IMPR)=85.091 E(VDW )=1396.553 E(ELEC)=-21219.894 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=23.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16652.123 grad(E)=0.341 E(BOND)=540.154 E(ANGL)=248.981 | | E(DIHE)=2267.884 E(IMPR)=85.191 E(VDW )=1396.623 E(ELEC)=-21220.215 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=23.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16652.145 grad(E)=0.423 E(BOND)=540.230 E(ANGL)=248.950 | | E(DIHE)=2267.822 E(IMPR)=85.266 E(VDW )=1396.646 E(ELEC)=-21220.314 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=23.881 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16652.446 grad(E)=0.498 E(BOND)=540.403 E(ANGL)=248.650 | | E(DIHE)=2267.694 E(IMPR)=85.436 E(VDW )=1396.731 E(ELEC)=-21220.661 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=23.910 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16652.447 grad(E)=0.478 E(BOND)=540.394 E(ANGL)=248.661 | | E(DIHE)=2267.699 E(IMPR)=85.422 E(VDW )=1396.727 E(ELEC)=-21220.647 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=23.909 | | E(COUP)=0.000 E(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 =-16652.761 grad(E)=0.396 E(BOND)=540.656 E(ANGL)=248.422 | | E(DIHE)=2267.724 E(IMPR)=85.373 E(VDW )=1396.812 E(ELEC)=-21221.096 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=23.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16652.762 grad(E)=0.413 E(BOND)=540.671 E(ANGL)=248.414 | | E(DIHE)=2267.725 E(IMPR)=85.378 E(VDW )=1396.816 E(ELEC)=-21221.116 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=23.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16653.051 grad(E)=0.367 E(BOND)=540.848 E(ANGL)=248.439 | | E(DIHE)=2267.744 E(IMPR)=85.331 E(VDW )=1396.874 E(ELEC)=-21221.583 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=23.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16653.068 grad(E)=0.464 E(BOND)=540.921 E(ANGL)=248.457 | | E(DIHE)=2267.751 E(IMPR)=85.358 E(VDW )=1396.893 E(ELEC)=-21221.729 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=23.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16653.367 grad(E)=0.400 E(BOND)=541.107 E(ANGL)=248.618 | | E(DIHE)=2267.704 E(IMPR)=85.277 E(VDW )=1396.937 E(ELEC)=-21222.190 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=23.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16653.367 grad(E)=0.392 E(BOND)=541.102 E(ANGL)=248.613 | | E(DIHE)=2267.705 E(IMPR)=85.275 E(VDW )=1396.936 E(ELEC)=-21222.181 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=23.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16653.671 grad(E)=0.273 E(BOND)=540.937 E(ANGL)=248.571 | | E(DIHE)=2267.661 E(IMPR)=85.189 E(VDW )=1396.938 E(ELEC)=-21222.124 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=23.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16653.740 grad(E)=0.377 E(BOND)=540.867 E(ANGL)=248.573 | | E(DIHE)=2267.629 E(IMPR)=85.182 E(VDW )=1396.943 E(ELEC)=-21222.080 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.479 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.249 E(NOE)= 3.090 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.784 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.204 E(NOE)= 2.088 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.686 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.236 E(NOE)= 2.791 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.095 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 79 ========== set-i-atoms 65 VAL HA set-j-atoms 68 GLU HN R= 3.533 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.238 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.198 E(NOE)= 1.959 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.451 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.538 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.188 E(NOE)= 1.766 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.732 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.479 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.249 E(NOE)= 3.090 ========== spectrum 1 restraint 607 ========== set-i-atoms 74 ASN HN set-j-atoms 76 LEU HN R= 4.618 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 627 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 4.145 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.784 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.204 E(NOE)= 2.088 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.686 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.236 E(NOE)= 2.791 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.481 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.101 E(NOE)= 0.507 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 12 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 12 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.195782E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.789 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.788530 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.408 1.458 -0.050 0.633 250.000 ( 7 C | 8 N ) 1.278 1.329 -0.051 0.643 250.000 ( 56 C | 57 N ) 1.271 1.329 -0.058 0.828 250.000 ( 61 C | 62 N ) 1.278 1.329 -0.051 0.639 250.000 ( 102 N | 102 CA ) 1.402 1.458 -0.056 0.782 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186334E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 105.252 111.140 -5.888 2.640 250.000 ( 11 CE | 11 NZ | 11 HZ2 ) 114.635 109.469 5.165 0.406 50.000 ( 12 N | 12 CA | 12 C ) 106.636 111.908 -5.273 2.117 250.000 ( 18 CB | 18 OG | 18 HG ) 104.316 109.497 -5.181 0.409 50.000 ( 20 CA | 20 CB | 20 CG ) 119.277 114.059 5.218 2.074 250.000 ( 20 CB | 20 CG | 20 CD ) 117.307 111.312 5.994 2.736 250.000 ( 56 N | 56 CA | 56 C ) 105.522 111.140 -5.618 2.404 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.622 120.002 -5.380 0.441 50.000 ( 71 HB | 71 CB | 71 CG1 ) 102.459 108.128 -5.669 0.489 50.000 ( 76 HN | 76 N | 76 CA ) 125.385 119.237 6.149 0.576 50.000 ( 76 N | 76 CA | 76 HA ) 102.824 108.051 -5.227 0.416 50.000 ( 76 HA | 76 CA | 76 C ) 103.401 108.991 -5.590 0.476 50.000 ( 75 C | 76 N | 76 HN ) 111.389 119.249 -7.860 0.941 50.000 ( 77 CA | 77 CB | 77 HB2 ) 102.301 109.283 -6.982 0.742 50.000 ( 77 CA | 77 CB | 77 CG ) 119.266 114.059 5.207 2.064 250.000 ( 77 C | 78 N | 78 HN ) 113.281 119.249 -5.968 0.542 50.000 ( 88 CB | 88 CA | 88 C ) 115.132 110.109 5.023 1.921 250.000 ( 90 CA | 90 CB | 90 CG ) 119.574 114.059 5.515 2.316 250.000 ( 90 HH21| 90 NH2 | 90 HH22) 112.586 120.002 -7.415 0.838 50.000 ( 102 N | 102 CA | 102 C ) 106.003 111.140 -5.137 2.010 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.128 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12812 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 165.924 180.000 14.076 6.035 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 164.294 180.000 15.706 7.515 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.661 180.000 -6.339 1.224 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.984 180.000 10.016 3.056 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -173.101 180.000 -6.899 1.450 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -171.815 180.000 -8.185 2.041 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.345 180.000 5.655 0.974 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.290 180.000 -6.710 1.372 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -169.270 180.000 -10.730 3.507 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.687 180.000 7.313 1.629 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.255 180.000 -7.745 1.827 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.532 180.000 -11.468 4.006 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.859 180.000 -9.141 2.545 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.361 180.000 -5.639 0.969 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.445 180.000 -5.555 0.940 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.813 180.000 -5.187 0.820 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -172.790 180.000 -7.210 1.583 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -173.328 180.000 -6.672 1.356 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.563 180.000 -5.437 0.901 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.347 180.000 5.653 0.973 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.305 180.000 5.695 0.988 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.639 180.000 5.361 0.876 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -173.941 180.000 -6.059 1.118 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 171.869 180.000 8.131 2.014 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.598 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.59831 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 4707 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4707 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 180613 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3613.468 grad(E)=2.770 E(BOND)=58.331 E(ANGL)=209.780 | | E(DIHE)=453.526 E(IMPR)=85.182 E(VDW )=-493.543 E(ELEC)=-3955.888 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4707 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_12.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= 4707 current= 0 HEAP: maximum use= 2420755 current use= 822672 X-PLOR: total CPU time= 873.8300 s X-PLOR: entry time at 00:05:23 27-Dec-04 X-PLOR: exit time at 00:19:58 27-Dec-04