XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:11 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_16.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 4662.09 COOR>REMARK E-NOE_restraints: 23.2919 COOR>REMARK E-CDIH_restraints: 3.28606 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.897364E-02 COOR>REMARK RMS-CDIH_restraints: 0.612018 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 5 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:44 created by user: COOR>ATOM 1 HA MET 1 2.552 -0.960 -1.358 1.00 0.00 COOR>ATOM 2 CB MET 1 1.115 0.224 -2.417 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.402000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.197000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 15.049000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.649000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.801000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.666000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1788(MAXA= 36000) NBOND= 1775(MAXB= 36000) NTHETA= 3101(MAXT= 36000) NGRP= 141(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2436(MAXA= 36000) NBOND= 2207(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1821(MAXA= 36000) NBOND= 1797(MAXB= 36000) NTHETA= 3112(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2469(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1824(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2472(MAXA= 36000) NBOND= 2231(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1935(MAXA= 36000) NBOND= 1873(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1968(MAXA= 36000) NBOND= 1895(MAXB= 36000) NTHETA= 3161(MAXT= 36000) NGRP= 201(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2616(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 3377(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1971(MAXA= 36000) NBOND= 1897(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1971(MAXA= 36000) NBOND= 1897(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1971(MAXA= 36000) NBOND= 1897(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1971(MAXA= 36000) NBOND= 1897(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2010(MAXA= 36000) NBOND= 1923(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 215(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2658(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 431(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2148(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 3221(MAXT= 36000) NGRP= 261(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2796(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2151(MAXA= 36000) NBOND= 2017(MAXB= 36000) NTHETA= 3222(MAXT= 36000) NGRP= 262(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2799(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3438(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2490(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3138(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2610(MAXA= 36000) NBOND= 2323(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2775(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3423(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3639(MAXA= 36000) NBOND= 3009(MAXB= 36000) NTHETA= 3718(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3135(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3783(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3789(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3168(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 3561(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3816(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 817(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3168(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 3561(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3816(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 817(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3252(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3480(MAXA= 36000) NBOND= 2903(MAXB= 36000) NTHETA= 3665(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4128(MAXA= 36000) NBOND= 3335(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3705(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 780(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4353(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4392(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3924(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 3813(MAXT= 36000) NGRP= 853(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4041(MAXA= 36000) NBOND= 3277(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4392(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5040(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4392(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5040(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4419(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5067(MAXA= 36000) NBOND= 3961(MAXB= 36000) NTHETA= 4194(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4419(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5067(MAXA= 36000) NBOND= 3961(MAXB= 36000) NTHETA= 4194(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4503(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5151(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4503(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5151(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 4713(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5361(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 1332(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4713(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5361(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 1332(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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 4755 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3078 atoms have been selected out of 4755 SELRPN: 3078 atoms have been selected out of 4755 SELRPN: 3078 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4755 SELRPN: 1677 atoms have been selected out of 4755 SELRPN: 1677 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9234 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 466272 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8548.789 grad(E)=16.547 E(BOND)=215.857 E(ANGL)=227.113 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=913.816 E(ELEC)=-10646.382 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8635.516 grad(E)=15.445 E(BOND)=221.326 E(ANGL)=234.910 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=905.711 E(ELEC)=-10738.268 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8737.891 grad(E)=15.149 E(BOND)=294.321 E(ANGL)=337.923 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=884.143 E(ELEC)=-10995.085 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8872.990 grad(E)=14.393 E(BOND)=398.616 E(ANGL)=273.685 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=865.497 E(ELEC)=-11151.594 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8928.449 grad(E)=14.601 E(BOND)=583.726 E(ANGL)=235.171 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=845.771 E(ELEC)=-11333.923 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9110.355 grad(E)=14.351 E(BOND)=615.339 E(ANGL)=236.722 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=846.656 E(ELEC)=-11549.878 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9239.610 grad(E)=15.499 E(BOND)=872.638 E(ANGL)=253.517 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=859.893 E(ELEC)=-11966.463 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9561.242 grad(E)=17.230 E(BOND)=762.086 E(ANGL)=298.086 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=892.301 E(ELEC)=-12254.522 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9561.488 grad(E)=17.402 E(BOND)=762.179 E(ANGL)=304.120 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=893.965 E(ELEC)=-12262.557 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9887.483 grad(E)=16.244 E(BOND)=754.490 E(ANGL)=305.415 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=938.841 E(ELEC)=-12627.036 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9891.204 grad(E)=15.845 E(BOND)=744.263 E(ANGL)=285.319 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=932.319 E(ELEC)=-12593.910 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10026.612 grad(E)=14.811 E(BOND)=544.331 E(ANGL)=266.207 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=923.939 E(ELEC)=-12501.896 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10030.326 grad(E)=14.466 E(BOND)=564.753 E(ANGL)=254.130 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=924.893 E(ELEC)=-12514.909 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10092.009 grad(E)=14.107 E(BOND)=485.066 E(ANGL)=238.318 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=922.962 E(ELEC)=-12479.161 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10108.402 grad(E)=14.354 E(BOND)=437.049 E(ANGL)=241.050 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=921.685 E(ELEC)=-12448.991 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10155.467 grad(E)=14.587 E(BOND)=379.132 E(ANGL)=310.913 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=913.520 E(ELEC)=-12499.839 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10159.338 grad(E)=14.269 E(BOND)=389.074 E(ANGL)=284.586 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=915.071 E(ELEC)=-12488.876 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10229.723 grad(E)=14.173 E(BOND)=353.686 E(ANGL)=282.214 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=912.242 E(ELEC)=-12518.671 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-10314.964 grad(E)=14.911 E(BOND)=348.632 E(ANGL)=284.887 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=912.958 E(ELEC)=-12602.246 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10509.395 grad(E)=15.060 E(BOND)=445.758 E(ANGL)=260.534 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=898.028 E(ELEC)=-12854.521 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466505 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10521.475 grad(E)=15.648 E(BOND)=500.325 E(ANGL)=276.332 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=897.953 E(ELEC)=-12936.891 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10584.336 grad(E)=15.601 E(BOND)=833.156 E(ANGL)=288.413 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=884.740 E(ELEC)=-13331.451 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10644.645 grad(E)=14.212 E(BOND)=656.464 E(ANGL)=241.783 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=886.693 E(ELEC)=-13170.391 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10684.473 grad(E)=14.041 E(BOND)=594.409 E(ANGL)=238.860 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=883.543 E(ELEC)=-13142.091 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10706.009 grad(E)=14.340 E(BOND)=531.079 E(ANGL)=244.312 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=879.417 E(ELEC)=-13101.623 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10754.302 grad(E)=14.347 E(BOND)=443.817 E(ANGL)=277.183 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=880.765 E(ELEC)=-13096.873 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10756.783 grad(E)=14.153 E(BOND)=456.234 E(ANGL)=263.426 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=880.399 E(ELEC)=-13097.649 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10808.837 grad(E)=14.065 E(BOND)=400.754 E(ANGL)=272.572 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=887.675 E(ELEC)=-13110.644 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-10849.948 grad(E)=14.581 E(BOND)=336.625 E(ANGL)=304.976 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=904.499 E(ELEC)=-13136.854 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10975.553 grad(E)=14.432 E(BOND)=401.060 E(ANGL)=269.088 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=930.851 E(ELEC)=-13317.358 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-10981.388 grad(E)=14.820 E(BOND)=434.678 E(ANGL)=273.728 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=940.789 E(ELEC)=-13371.389 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466708 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11071.924 grad(E)=15.072 E(BOND)=473.191 E(ANGL)=265.459 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=964.228 E(ELEC)=-13515.608 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-11075.188 grad(E)=14.713 E(BOND)=461.634 E(ANGL)=254.948 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=959.848 E(ELEC)=-13492.424 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11138.712 grad(E)=14.535 E(BOND)=595.190 E(ANGL)=274.297 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=975.909 E(ELEC)=-13724.913 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11145.209 grad(E)=14.161 E(BOND)=554.629 E(ANGL)=258.476 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=971.561 E(ELEC)=-13670.682 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11178.957 grad(E)=14.119 E(BOND)=552.932 E(ANGL)=254.366 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=977.162 E(ELEC)=-13704.223 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11181.745 grad(E)=14.315 E(BOND)=554.111 E(ANGL)=260.918 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=979.513 E(ELEC)=-13717.093 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-11239.782 grad(E)=14.155 E(BOND)=547.426 E(ANGL)=257.481 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=992.398 E(ELEC)=-13777.892 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11276.849 grad(E)=14.481 E(BOND)=566.334 E(ANGL)=274.498 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=1021.140 E(ELEC)=-13879.628 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-11286.247 grad(E)=15.779 E(BOND)=491.677 E(ANGL)=295.720 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=1056.285 E(ELEC)=-13870.736 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4755 X-PLOR> vector do (refx=x) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14265 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 467172 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 =-11286.247 grad(E)=15.779 E(BOND)=491.677 E(ANGL)=295.720 | | E(DIHE)=669.435 E(IMPR)=44.793 E(VDW )=1056.285 E(ELEC)=-13870.736 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11301.847 grad(E)=15.421 E(BOND)=482.596 E(ANGL)=292.040 | | E(DIHE)=669.390 E(IMPR)=44.744 E(VDW )=1054.410 E(ELEC)=-13871.528 | | E(HARM)=0.001 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=23.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11426.193 grad(E)=12.304 E(BOND)=411.611 E(ANGL)=263.837 | | E(DIHE)=668.984 E(IMPR)=44.338 E(VDW )=1037.803 E(ELEC)=-13878.656 | | E(HARM)=0.058 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=22.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11640.514 grad(E)=6.291 E(BOND)=320.297 E(ANGL)=231.074 | | E(DIHE)=667.447 E(IMPR)=43.371 E(VDW )=978.517 E(ELEC)=-13905.942 | | E(HARM)=1.157 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=21.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11738.296 grad(E)=4.922 E(BOND)=300.048 E(ANGL)=221.893 | | E(DIHE)=666.366 E(IMPR)=41.931 E(VDW )=928.419 E(ELEC)=-13919.830 | | E(HARM)=1.667 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=19.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11850.741 grad(E)=7.276 E(BOND)=344.865 E(ANGL)=217.512 | | E(DIHE)=663.572 E(IMPR)=41.496 E(VDW )=816.961 E(ELEC)=-13956.479 | | E(HARM)=4.840 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=14.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12060.228 grad(E)=6.339 E(BOND)=316.292 E(ANGL)=192.040 | | E(DIHE)=659.559 E(IMPR)=60.360 E(VDW )=686.837 E(ELEC)=-14002.298 | | E(HARM)=14.636 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12060.251 grad(E)=6.415 E(BOND)=317.138 E(ANGL)=192.434 | | E(DIHE)=659.518 E(IMPR)=60.595 E(VDW )=685.717 E(ELEC)=-14002.781 | | E(HARM)=14.782 E(CDIH)=4.073 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12170.610 grad(E)=6.571 E(BOND)=328.622 E(ANGL)=207.726 | | E(DIHE)=655.075 E(IMPR)=73.868 E(VDW )=604.343 E(ELEC)=-14081.691 | | E(HARM)=29.670 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12179.678 grad(E)=5.159 E(BOND)=303.548 E(ANGL)=198.239 | | E(DIHE)=655.997 E(IMPR)=70.764 E(VDW )=619.464 E(ELEC)=-14064.842 | | E(HARM)=25.875 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=5.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12260.119 grad(E)=4.549 E(BOND)=290.316 E(ANGL)=197.323 | | E(DIHE)=653.442 E(IMPR)=73.993 E(VDW )=592.089 E(ELEC)=-14108.761 | | E(HARM)=32.842 E(CDIH)=3.915 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12264.709 grad(E)=5.322 E(BOND)=300.509 E(ANGL)=200.688 | | E(DIHE)=652.699 E(IMPR)=75.213 E(VDW )=584.577 E(ELEC)=-14121.970 | | E(HARM)=35.283 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=4.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12330.392 grad(E)=5.437 E(BOND)=310.974 E(ANGL)=198.258 | | E(DIHE)=650.305 E(IMPR)=79.961 E(VDW )=557.007 E(ELEC)=-14179.068 | | E(HARM)=45.271 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=4.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12334.054 grad(E)=4.307 E(BOND)=296.260 E(ANGL)=196.322 | | E(DIHE)=650.740 E(IMPR)=78.957 E(VDW )=561.860 E(ELEC)=-14168.434 | | E(HARM)=43.223 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12398.676 grad(E)=3.011 E(BOND)=294.865 E(ANGL)=192.160 | | E(DIHE)=649.088 E(IMPR)=81.615 E(VDW )=542.426 E(ELEC)=-14216.939 | | E(HARM)=52.060 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-12412.590 grad(E)=4.143 E(BOND)=317.250 E(ANGL)=195.337 | | E(DIHE)=647.980 E(IMPR)=84.060 E(VDW )=529.677 E(ELEC)=-14252.202 | | E(HARM)=59.504 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12486.938 grad(E)=3.735 E(BOND)=318.407 E(ANGL)=197.145 | | E(DIHE)=645.903 E(IMPR)=91.594 E(VDW )=503.146 E(ELEC)=-14326.315 | | E(HARM)=77.733 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12487.004 grad(E)=3.846 E(BOND)=319.899 E(ANGL)=197.707 | | E(DIHE)=645.848 E(IMPR)=91.862 E(VDW )=502.420 E(ELEC)=-14328.573 | | E(HARM)=78.360 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12549.922 grad(E)=3.885 E(BOND)=311.972 E(ANGL)=199.234 | | E(DIHE)=644.822 E(IMPR)=94.396 E(VDW )=480.646 E(ELEC)=-14384.195 | | E(HARM)=96.211 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12549.955 grad(E)=3.798 E(BOND)=311.188 E(ANGL)=198.864 | | E(DIHE)=644.841 E(IMPR)=94.320 E(VDW )=481.088 E(ELEC)=-14382.952 | | E(HARM)=95.770 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=4.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12605.910 grad(E)=3.631 E(BOND)=292.170 E(ANGL)=193.802 | | E(DIHE)=644.910 E(IMPR)=93.807 E(VDW )=471.675 E(ELEC)=-14419.318 | | E(HARM)=109.694 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=4.757 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12606.308 grad(E)=3.338 E(BOND)=290.320 E(ANGL)=193.176 | | E(DIHE)=644.899 E(IMPR)=93.799 E(VDW )=472.274 E(ELEC)=-14416.500 | | E(HARM)=108.503 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=4.710 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12652.099 grad(E)=3.241 E(BOND)=282.900 E(ANGL)=192.104 | | E(DIHE)=644.597 E(IMPR)=90.228 E(VDW )=470.858 E(ELEC)=-14460.316 | | E(HARM)=119.042 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=5.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12652.208 grad(E)=3.403 E(BOND)=284.166 E(ANGL)=192.482 | | E(DIHE)=644.584 E(IMPR)=90.068 E(VDW )=470.842 E(ELEC)=-14462.568 | | E(HARM)=119.634 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12703.604 grad(E)=3.104 E(BOND)=279.354 E(ANGL)=179.817 | | E(DIHE)=644.701 E(IMPR)=87.104 E(VDW )=476.381 E(ELEC)=-14509.988 | | E(HARM)=131.061 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=5.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12704.340 grad(E)=3.482 E(BOND)=282.478 E(ANGL)=179.918 | | E(DIHE)=644.725 E(IMPR)=86.798 E(VDW )=477.311 E(ELEC)=-14516.381 | | E(HARM)=132.774 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=6.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12759.244 grad(E)=3.254 E(BOND)=289.608 E(ANGL)=166.571 | | E(DIHE)=644.945 E(IMPR)=82.110 E(VDW )=487.053 E(ELEC)=-14583.218 | | E(HARM)=145.285 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=6.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12759.386 grad(E)=3.418 E(BOND)=291.761 E(ANGL)=166.600 | | E(DIHE)=644.961 E(IMPR)=81.921 E(VDW )=487.677 E(ELEC)=-14586.814 | | E(HARM)=146.041 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12789.918 grad(E)=4.010 E(BOND)=320.875 E(ANGL)=173.723 | | E(DIHE)=644.243 E(IMPR)=76.319 E(VDW )=500.376 E(ELEC)=-14671.427 | | E(HARM)=157.747 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-12796.107 grad(E)=2.738 E(BOND)=301.659 E(ANGL)=168.522 | | E(DIHE)=644.437 E(IMPR)=77.721 E(VDW )=496.260 E(ELEC)=-14646.767 | | E(HARM)=154.010 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=7.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12823.823 grad(E)=2.349 E(BOND)=296.373 E(ANGL)=165.771 | | E(DIHE)=643.928 E(IMPR)=76.693 E(VDW )=503.292 E(ELEC)=-14677.749 | | E(HARM)=159.451 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12824.369 grad(E)=2.688 E(BOND)=298.495 E(ANGL)=166.047 | | E(DIHE)=643.849 E(IMPR)=76.560 E(VDW )=504.493 E(ELEC)=-14682.757 | | E(HARM)=160.396 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=7.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12858.539 grad(E)=2.371 E(BOND)=294.928 E(ANGL)=160.014 | | E(DIHE)=643.141 E(IMPR)=75.506 E(VDW )=510.204 E(ELEC)=-14719.374 | | E(HARM)=168.474 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12860.422 grad(E)=2.982 E(BOND)=299.377 E(ANGL)=160.307 | | E(DIHE)=642.948 E(IMPR)=75.289 E(VDW )=512.051 E(ELEC)=-14730.249 | | E(HARM)=171.060 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=7.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12899.731 grad(E)=2.832 E(BOND)=300.469 E(ANGL)=165.813 | | E(DIHE)=641.383 E(IMPR)=75.640 E(VDW )=515.967 E(ELEC)=-14790.730 | | E(HARM)=182.420 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=6.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12900.051 grad(E)=3.090 E(BOND)=302.930 E(ANGL)=167.260 | | E(DIHE)=641.243 E(IMPR)=75.730 E(VDW )=516.443 E(ELEC)=-14796.723 | | E(HARM)=183.646 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=6.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12936.495 grad(E)=3.008 E(BOND)=301.571 E(ANGL)=177.924 | | E(DIHE)=640.125 E(IMPR)=76.231 E(VDW )=518.559 E(ELEC)=-14856.801 | | E(HARM)=197.600 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12936.725 grad(E)=2.780 E(BOND)=299.619 E(ANGL)=176.529 | | E(DIHE)=640.196 E(IMPR)=76.158 E(VDW )=518.332 E(ELEC)=-14852.376 | | E(HARM)=196.494 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=6.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12968.204 grad(E)=2.628 E(BOND)=298.398 E(ANGL)=181.134 | | E(DIHE)=639.426 E(IMPR)=76.940 E(VDW )=519.169 E(ELEC)=-14899.369 | | E(HARM)=208.887 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12968.267 grad(E)=2.750 E(BOND)=299.333 E(ANGL)=181.642 | | E(DIHE)=639.393 E(IMPR)=76.993 E(VDW )=519.240 E(ELEC)=-14901.578 | | E(HARM)=209.504 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14265 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13177.771 grad(E)=2.850 E(BOND)=299.333 E(ANGL)=181.642 | | E(DIHE)=639.393 E(IMPR)=76.993 E(VDW )=519.240 E(ELEC)=-14901.578 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13186.385 grad(E)=2.144 E(BOND)=294.172 E(ANGL)=180.997 | | E(DIHE)=639.343 E(IMPR)=76.993 E(VDW )=518.922 E(ELEC)=-14903.763 | | E(HARM)=0.006 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=5.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13195.815 grad(E)=2.146 E(BOND)=291.193 E(ANGL)=181.419 | | E(DIHE)=639.219 E(IMPR)=77.009 E(VDW )=518.136 E(ELEC)=-14909.463 | | E(HARM)=0.079 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13211.773 grad(E)=1.633 E(BOND)=287.810 E(ANGL)=176.562 | | E(DIHE)=638.993 E(IMPR)=77.059 E(VDW )=516.671 E(ELEC)=-14915.468 | | E(HARM)=0.198 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13219.091 grad(E)=2.503 E(BOND)=293.212 E(ANGL)=172.710 | | E(DIHE)=638.740 E(IMPR)=77.220 E(VDW )=514.990 E(ELEC)=-14923.125 | | E(HARM)=0.514 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13244.937 grad(E)=2.292 E(BOND)=294.325 E(ANGL)=165.269 | | E(DIHE)=638.692 E(IMPR)=78.404 E(VDW )=510.685 E(ELEC)=-14940.328 | | E(HARM)=1.595 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13245.262 grad(E)=2.561 E(BOND)=296.261 E(ANGL)=165.180 | | E(DIHE)=638.698 E(IMPR)=78.596 E(VDW )=510.214 E(ELEC)=-14942.483 | | E(HARM)=1.787 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13274.155 grad(E)=2.145 E(BOND)=302.563 E(ANGL)=173.984 | | E(DIHE)=638.137 E(IMPR)=80.897 E(VDW )=502.719 E(ELEC)=-14983.448 | | E(HARM)=4.160 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13274.464 grad(E)=2.372 E(BOND)=304.970 E(ANGL)=175.975 | | E(DIHE)=638.083 E(IMPR)=81.214 E(VDW )=501.958 E(ELEC)=-14988.148 | | E(HARM)=4.517 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13293.424 grad(E)=2.841 E(BOND)=312.132 E(ANGL)=186.978 | | E(DIHE)=637.630 E(IMPR)=84.404 E(VDW )=497.486 E(ELEC)=-15026.218 | | E(HARM)=8.154 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13294.607 grad(E)=2.242 E(BOND)=307.228 E(ANGL)=183.877 | | E(DIHE)=637.711 E(IMPR)=83.731 E(VDW )=498.248 E(ELEC)=-15018.775 | | E(HARM)=7.330 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=4.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13317.097 grad(E)=1.964 E(BOND)=298.779 E(ANGL)=188.766 | | E(DIHE)=637.374 E(IMPR)=86.698 E(VDW )=498.170 E(ELEC)=-15043.858 | | E(HARM)=10.613 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=5.068 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13318.600 grad(E)=2.509 E(BOND)=300.220 E(ANGL)=191.518 | | E(DIHE)=637.271 E(IMPR)=87.747 E(VDW )=498.291 E(ELEC)=-15052.251 | | E(HARM)=11.901 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13344.690 grad(E)=2.211 E(BOND)=295.805 E(ANGL)=204.461 | | E(DIHE)=636.346 E(IMPR)=91.225 E(VDW )=499.980 E(ELEC)=-15097.030 | | E(HARM)=18.052 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13344.899 grad(E)=2.414 E(BOND)=296.917 E(ANGL)=206.293 | | E(DIHE)=636.262 E(IMPR)=91.587 E(VDW )=500.208 E(ELEC)=-15101.437 | | E(HARM)=18.750 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=5.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13371.141 grad(E)=2.404 E(BOND)=297.578 E(ANGL)=218.018 | | E(DIHE)=635.302 E(IMPR)=94.539 E(VDW )=502.895 E(ELEC)=-15153.344 | | E(HARM)=26.658 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13371.283 grad(E)=2.586 E(BOND)=298.970 E(ANGL)=219.368 | | E(DIHE)=635.232 E(IMPR)=94.785 E(VDW )=503.152 E(ELEC)=-15157.474 | | E(HARM)=27.365 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=5.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13404.195 grad(E)=2.370 E(BOND)=303.045 E(ANGL)=224.655 | | E(DIHE)=634.629 E(IMPR)=97.133 E(VDW )=507.319 E(ELEC)=-15215.437 | | E(HARM)=37.488 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13406.462 grad(E)=3.048 E(BOND)=310.677 E(ANGL)=228.237 | | E(DIHE)=634.457 E(IMPR)=97.994 E(VDW )=508.964 E(ELEC)=-15235.329 | | E(HARM)=41.436 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=5.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13443.468 grad(E)=3.008 E(BOND)=323.613 E(ANGL)=242.080 | | E(DIHE)=633.501 E(IMPR)=100.271 E(VDW )=515.212 E(ELEC)=-15324.491 | | E(HARM)=58.940 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13443.552 grad(E)=3.155 E(BOND)=325.480 E(ANGL)=243.159 | | E(DIHE)=633.459 E(IMPR)=100.400 E(VDW )=515.570 E(ELEC)=-15329.010 | | E(HARM)=59.925 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=4.828 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13490.807 grad(E)=2.584 E(BOND)=329.244 E(ANGL)=246.467 | | E(DIHE)=632.844 E(IMPR)=100.571 E(VDW )=526.557 E(ELEC)=-15414.213 | | E(HARM)=81.638 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=4.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13494.468 grad(E)=3.323 E(BOND)=340.059 E(ANGL)=250.345 | | E(DIHE)=632.651 E(IMPR)=100.799 E(VDW )=531.025 E(ELEC)=-15446.186 | | E(HARM)=90.769 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13535.944 grad(E)=3.764 E(BOND)=343.498 E(ANGL)=249.548 | | E(DIHE)=632.240 E(IMPR)=99.540 E(VDW )=551.861 E(ELEC)=-15546.042 | | E(HARM)=126.391 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13537.333 grad(E)=3.160 E(BOND)=337.220 E(ANGL)=248.497 | | E(DIHE)=632.287 E(IMPR)=99.659 E(VDW )=548.482 E(ELEC)=-15530.588 | | E(HARM)=120.455 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13575.937 grad(E)=3.082 E(BOND)=328.663 E(ANGL)=247.771 | | E(DIHE)=631.640 E(IMPR)=98.389 E(VDW )=563.100 E(ELEC)=-15601.667 | | E(HARM)=149.469 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13575.939 grad(E)=3.065 E(BOND)=328.552 E(ANGL)=247.741 | | E(DIHE)=631.643 E(IMPR)=98.394 E(VDW )=563.016 E(ELEC)=-15601.277 | | E(HARM)=149.299 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13612.456 grad(E)=2.626 E(BOND)=317.316 E(ANGL)=243.698 | | E(DIHE)=631.433 E(IMPR)=95.948 E(VDW )=576.502 E(ELEC)=-15663.036 | | E(HARM)=177.920 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13612.456 grad(E)=2.635 E(BOND)=317.359 E(ANGL)=243.710 | | E(DIHE)=631.432 E(IMPR)=95.942 E(VDW )=576.547 E(ELEC)=-15663.234 | | E(HARM)=178.016 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13637.775 grad(E)=2.441 E(BOND)=315.640 E(ANGL)=239.425 | | E(DIHE)=631.620 E(IMPR)=93.608 E(VDW )=586.282 E(ELEC)=-15711.044 | | E(HARM)=199.041 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13637.855 grad(E)=2.310 E(BOND)=314.683 E(ANGL)=239.383 | | E(DIHE)=631.607 E(IMPR)=93.718 E(VDW )=585.736 E(ELEC)=-15708.485 | | E(HARM)=197.871 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=6.548 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13657.602 grad(E)=2.133 E(BOND)=314.995 E(ANGL)=235.171 | | E(DIHE)=631.145 E(IMPR)=91.689 E(VDW )=593.090 E(ELEC)=-15743.768 | | E(HARM)=211.991 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13657.609 grad(E)=2.173 E(BOND)=315.276 E(ANGL)=235.154 | | E(DIHE)=631.137 E(IMPR)=91.655 E(VDW )=593.237 E(ELEC)=-15744.445 | | E(HARM)=212.272 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=6.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13677.231 grad(E)=1.813 E(BOND)=313.652 E(ANGL)=230.516 | | E(DIHE)=630.504 E(IMPR)=90.096 E(VDW )=601.678 E(ELEC)=-15775.063 | | E(HARM)=223.354 E(CDIH)=1.757 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13677.528 grad(E)=2.036 E(BOND)=315.110 E(ANGL)=230.381 | | E(DIHE)=630.421 E(IMPR)=89.925 E(VDW )=602.907 E(ELEC)=-15779.342 | | E(HARM)=224.965 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13689.281 grad(E)=2.428 E(BOND)=322.324 E(ANGL)=228.162 | | E(DIHE)=630.202 E(IMPR)=89.334 E(VDW )=611.836 E(ELEC)=-15813.729 | | E(HARM)=234.337 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13690.721 grad(E)=1.766 E(BOND)=317.309 E(ANGL)=227.904 | | E(DIHE)=630.243 E(IMPR)=89.419 E(VDW )=609.542 E(ELEC)=-15805.185 | | E(HARM)=231.927 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13704.504 grad(E)=1.431 E(BOND)=317.290 E(ANGL)=227.690 | | E(DIHE)=629.758 E(IMPR)=89.187 E(VDW )=612.311 E(ELEC)=-15823.783 | | E(HARM)=235.786 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-13706.952 grad(E)=2.033 E(BOND)=321.579 E(ANGL)=228.786 | | E(DIHE)=629.482 E(IMPR)=89.149 E(VDW )=614.230 E(ELEC)=-15835.603 | | E(HARM)=238.403 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13723.336 grad(E)=1.897 E(BOND)=323.088 E(ANGL)=232.059 | | E(DIHE)=628.629 E(IMPR)=89.425 E(VDW )=615.833 E(ELEC)=-15862.484 | | E(HARM)=243.635 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59099 -5.05585 12.54301 velocity [A/ps] : 0.00588 -0.00873 -0.01283 ang. mom. [amu A/ps] : -37276.64927 45953.57401-139363.46728 kin. ener. [Kcal/mol] : 0.07824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59099 -5.05585 12.54301 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)=-12562.435 E(kin)=1404.536 temperature=99.095 | | Etotal =-13966.970 grad(E)=1.972 E(BOND)=323.088 E(ANGL)=232.059 | | E(DIHE)=628.629 E(IMPR)=89.425 E(VDW )=615.833 E(ELEC)=-15862.484 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11241.770 E(kin)=1248.062 temperature=88.055 | | Etotal =-12489.832 grad(E)=16.546 E(BOND)=778.409 E(ANGL)=556.195 | | E(DIHE)=627.659 E(IMPR)=116.983 E(VDW )=573.125 E(ELEC)=-15604.125 | | E(HARM)=453.094 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=5.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11739.461 E(kin)=1204.788 temperature=85.002 | | Etotal =-12944.249 grad(E)=13.781 E(BOND)=605.556 E(ANGL)=448.753 | | E(DIHE)=628.118 E(IMPR)=103.332 E(VDW )=631.765 E(ELEC)=-15717.354 | | E(HARM)=346.458 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=413.641 E(kin)=143.873 temperature=10.151 | | Etotal =337.391 grad(E)=2.365 E(BOND)=80.207 E(ANGL)=67.718 | | E(DIHE)=1.137 E(IMPR)=6.856 E(VDW )=28.560 E(ELEC)=102.225 | | E(HARM)=153.479 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=1.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11422.829 E(kin)=1431.911 temperature=101.026 | | Etotal =-12854.739 grad(E)=16.008 E(BOND)=602.018 E(ANGL)=545.142 | | E(DIHE)=631.296 E(IMPR)=117.920 E(VDW )=662.326 E(ELEC)=-15827.775 | | E(HARM)=405.470 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=6.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11294.582 E(kin)=1454.297 temperature=102.606 | | Etotal =-12748.878 grad(E)=15.064 E(BOND)=642.888 E(ANGL)=510.973 | | E(DIHE)=628.756 E(IMPR)=121.223 E(VDW )=623.373 E(ELEC)=-15743.205 | | E(HARM)=456.446 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=7.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.925 E(kin)=103.538 temperature=7.305 | | Etotal =123.633 grad(E)=1.524 E(BOND)=71.822 E(ANGL)=52.950 | | E(DIHE)=1.573 E(IMPR)=3.713 E(VDW )=28.449 E(ELEC)=83.379 | | E(HARM)=26.912 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=0.752 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11517.022 E(kin)=1329.542 temperature=93.804 | | Etotal =-12846.564 grad(E)=14.423 E(BOND)=624.222 E(ANGL)=479.863 | | E(DIHE)=628.437 E(IMPR)=112.277 E(VDW )=627.569 E(ELEC)=-15730.279 | | E(HARM)=401.452 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=7.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=370.062 E(kin)=176.843 temperature=12.477 | | Etotal =272.215 grad(E)=2.090 E(BOND)=78.385 E(ANGL)=68.283 | | E(DIHE)=1.409 E(IMPR)=10.508 E(VDW )=28.812 E(ELEC)=94.170 | | E(HARM)=123.144 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=1.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11412.351 E(kin)=1486.225 temperature=104.858 | | Etotal =-12898.576 grad(E)=13.708 E(BOND)=603.470 E(ANGL)=458.657 | | E(DIHE)=632.268 E(IMPR)=121.921 E(VDW )=585.383 E(ELEC)=-15742.846 | | E(HARM)=432.219 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=7.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11429.213 E(kin)=1417.100 temperature=99.981 | | Etotal =-12846.312 grad(E)=14.619 E(BOND)=626.830 E(ANGL)=500.740 | | E(DIHE)=630.308 E(IMPR)=117.466 E(VDW )=645.890 E(ELEC)=-15789.629 | | E(HARM)=412.387 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.936 E(kin)=84.639 temperature=5.972 | | Etotal =82.096 grad(E)=1.369 E(BOND)=57.979 E(ANGL)=37.167 | | E(DIHE)=1.087 E(IMPR)=1.555 E(VDW )=27.684 E(ELEC)=22.596 | | E(HARM)=14.696 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11487.752 E(kin)=1358.728 temperature=95.863 | | Etotal =-12846.480 grad(E)=14.488 E(BOND)=625.092 E(ANGL)=486.822 | | E(DIHE)=629.061 E(IMPR)=114.007 E(VDW )=633.676 E(ELEC)=-15750.062 | | E(HARM)=405.097 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=7.122 | | 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)=305.083 E(kin)=157.926 temperature=11.142 | | Etotal =227.261 grad(E)=1.883 E(BOND)=72.237 E(ANGL)=60.545 | | E(DIHE)=1.580 E(IMPR)=8.966 E(VDW )=29.723 E(ELEC)=82.855 | | E(HARM)=101.035 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=1.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11500.131 E(kin)=1367.412 temperature=96.476 | | Etotal =-12867.543 grad(E)=14.935 E(BOND)=660.232 E(ANGL)=491.931 | | E(DIHE)=636.031 E(IMPR)=112.485 E(VDW )=646.589 E(ELEC)=-15835.297 | | E(HARM)=408.638 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=8.106 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11459.609 E(kin)=1431.029 temperature=100.964 | | Etotal =-12890.638 grad(E)=14.569 E(BOND)=615.396 E(ANGL)=484.995 | | E(DIHE)=633.991 E(IMPR)=118.484 E(VDW )=607.735 E(ELEC)=-15786.831 | | E(HARM)=424.670 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=8.293 | | 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)=21.218 E(kin)=58.274 temperature=4.111 | | Etotal =57.273 grad(E)=0.769 E(BOND)=46.064 E(ANGL)=24.000 | | E(DIHE)=0.646 E(IMPR)=2.980 E(VDW )=24.332 E(ELEC)=33.375 | | E(HARM)=6.471 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=0.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11480.716 E(kin)=1376.803 temperature=97.138 | | Etotal =-12857.520 grad(E)=14.508 E(BOND)=622.668 E(ANGL)=486.365 | | E(DIHE)=630.293 E(IMPR)=115.126 E(VDW )=627.191 E(ELEC)=-15759.255 | | E(HARM)=409.990 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=7.414 | | 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 200 steps ----------------------- | E(kin)+E(total)=264.703 E(kin)=143.299 temperature=10.110 | | Etotal =199.803 grad(E)=1.676 E(BOND)=66.796 E(ANGL)=53.795 | | E(DIHE)=2.556 E(IMPR)=8.141 E(VDW )=30.607 E(ELEC)=75.370 | | E(HARM)=87.968 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59009 -5.05461 12.54091 velocity [A/ps] : 0.00843 -0.06970 0.00239 ang. mom. [amu A/ps] : 33573.11706 -54955.20526 -27990.00393 kin. ener. [Kcal/mol] : 1.40192 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59009 -5.05461 12.54091 velocity [A/ps] : 0.03676 0.00443 0.01055 ang. mom. [amu A/ps] : 180880.52649 260467.83282 -14411.86894 kin. ener. [Kcal/mol] : 0.42124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59009 -5.05461 12.54091 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)=-10455.026 E(kin)=2821.154 temperature=199.042 | | Etotal =-13276.180 grad(E)=14.638 E(BOND)=660.232 E(ANGL)=491.931 | | E(DIHE)=636.031 E(IMPR)=112.485 E(VDW )=646.589 E(ELEC)=-15835.297 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=8.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8562.763 E(kin)=2672.015 temperature=188.520 | | Etotal =-11234.777 grad(E)=23.947 E(BOND)=1218.531 E(ANGL)=864.436 | | E(DIHE)=638.553 E(IMPR)=138.803 E(VDW )=582.394 E(ELEC)=-15527.313 | | E(HARM)=833.338 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=10.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9301.528 E(kin)=2526.404 temperature=178.247 | | Etotal =-11827.931 grad(E)=21.627 E(BOND)=1030.467 E(ANGL)=757.217 | | E(DIHE)=637.621 E(IMPR)=123.158 E(VDW )=683.595 E(ELEC)=-15737.074 | | E(HARM)=659.640 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=12.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=605.095 E(kin)=175.065 temperature=12.351 | | Etotal =500.178 grad(E)=1.850 E(BOND)=98.226 E(ANGL)=85.708 | | E(DIHE)=2.811 E(IMPR)=8.223 E(VDW )=61.996 E(ELEC)=125.897 | | E(HARM)=286.855 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8624.547 E(kin)=2842.391 temperature=200.541 | | Etotal =-11466.938 grad(E)=24.133 E(BOND)=1087.567 E(ANGL)=886.245 | | E(DIHE)=637.397 E(IMPR)=124.566 E(VDW )=698.393 E(ELEC)=-15668.703 | | E(HARM)=752.930 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=10.993 | | 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)=-8557.327 E(kin)=2850.649 temperature=201.123 | | Etotal =-11407.976 grad(E)=23.193 E(BOND)=1127.665 E(ANGL)=846.332 | | E(DIHE)=640.192 E(IMPR)=131.211 E(VDW )=634.986 E(ELEC)=-15593.744 | | E(HARM)=789.432 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=10.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.285 E(kin)=90.855 temperature=6.410 | | Etotal =98.122 grad(E)=1.072 E(BOND)=60.760 E(ANGL)=54.303 | | E(DIHE)=3.657 E(IMPR)=5.042 E(VDW )=43.242 E(ELEC)=74.500 | | E(HARM)=15.744 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8929.427 E(kin)=2688.526 temperature=189.685 | | Etotal =-11617.954 grad(E)=22.410 E(BOND)=1079.066 E(ANGL)=801.774 | | E(DIHE)=638.907 E(IMPR)=127.185 E(VDW )=659.291 E(ELEC)=-15665.409 | | E(HARM)=724.536 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=11.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=567.494 E(kin)=213.857 temperature=15.088 | | Etotal =417.125 grad(E)=1.702 E(BOND)=95.036 E(ANGL)=84.455 | | E(DIHE)=3.506 E(IMPR)=7.920 E(VDW )=58.715 E(ELEC)=125.841 | | E(HARM)=213.256 E(CDIH)=1.830 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 | ------------------------------------------------------------------------------- NBONDS: found 469344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8581.169 E(kin)=2845.982 temperature=200.794 | | Etotal =-11427.152 grad(E)=23.017 E(BOND)=1115.189 E(ANGL)=820.145 | | E(DIHE)=633.007 E(IMPR)=125.278 E(VDW )=643.404 E(ELEC)=-15550.578 | | E(HARM)=771.456 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=11.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8639.957 E(kin)=2827.092 temperature=199.461 | | Etotal =-11467.049 grad(E)=22.980 E(BOND)=1108.653 E(ANGL)=843.489 | | E(DIHE)=633.810 E(IMPR)=126.920 E(VDW )=677.771 E(ELEC)=-15607.275 | | E(HARM)=730.921 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=13.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.615 E(kin)=77.904 temperature=5.496 | | Etotal =83.850 grad(E)=0.880 E(BOND)=56.002 E(ANGL)=45.252 | | E(DIHE)=2.600 E(IMPR)=3.106 E(VDW )=17.085 E(ELEC)=32.273 | | E(HARM)=23.694 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=1.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8832.937 E(kin)=2734.715 temperature=192.944 | | Etotal =-11567.652 grad(E)=22.600 E(BOND)=1088.928 E(ANGL)=815.679 | | E(DIHE)=637.208 E(IMPR)=127.096 E(VDW )=665.451 E(ELEC)=-15646.031 | | E(HARM)=726.664 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=12.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=483.315 E(kin)=191.780 temperature=13.531 | | Etotal =351.283 grad(E)=1.504 E(BOND)=85.213 E(ANGL)=76.318 | | E(DIHE)=4.027 E(IMPR)=6.712 E(VDW )=49.714 E(ELEC)=107.961 | | E(HARM)=174.686 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=2.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8673.065 E(kin)=2890.990 temperature=203.969 | | Etotal =-11564.055 grad(E)=22.274 E(BOND)=1086.629 E(ANGL)=798.552 | | E(DIHE)=637.664 E(IMPR)=119.461 E(VDW )=664.541 E(ELEC)=-15590.500 | | E(HARM)=702.572 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=13.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8638.903 E(kin)=2851.065 temperature=201.153 | | Etotal =-11489.968 grad(E)=22.969 E(BOND)=1115.048 E(ANGL)=837.977 | | E(DIHE)=635.379 E(IMPR)=127.102 E(VDW )=655.318 E(ELEC)=-15616.187 | | E(HARM)=738.413 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=11.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.182 E(kin)=55.990 temperature=3.950 | | Etotal =61.601 grad(E)=0.591 E(BOND)=44.836 E(ANGL)=29.948 | | E(DIHE)=3.489 E(IMPR)=3.744 E(VDW )=7.543 E(ELEC)=33.441 | | E(HARM)=16.984 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=1.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8784.429 E(kin)=2763.802 temperature=194.996 | | Etotal =-11548.231 grad(E)=22.692 E(BOND)=1095.458 E(ANGL)=821.254 | | E(DIHE)=636.751 E(IMPR)=127.098 E(VDW )=662.917 E(ELEC)=-15638.570 | | E(HARM)=729.601 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=12.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=427.295 E(kin)=175.803 temperature=12.404 | | Etotal =307.620 grad(E)=1.345 E(BOND)=77.951 E(ANGL)=68.452 | | E(DIHE)=3.979 E(IMPR)=6.107 E(VDW )=43.441 E(ELEC)=95.855 | | E(HARM)=151.606 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=2.245 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59162 -5.05562 12.54112 velocity [A/ps] : -0.01866 0.02283 -0.02030 ang. mom. [amu A/ps] : -79045.97666 25781.50970-131482.06295 kin. ener. [Kcal/mol] : 0.36415 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59162 -5.05562 12.54112 velocity [A/ps] : -0.00013 0.00581 -0.02181 ang. mom. [amu A/ps] : -26733.86292-247981.83843 -67763.08754 kin. ener. [Kcal/mol] : 0.14473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59162 -5.05562 12.54112 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)=-7895.945 E(kin)=4370.681 temperature=308.367 | | Etotal =-12266.626 grad(E)=21.871 E(BOND)=1086.629 E(ANGL)=798.552 | | E(DIHE)=637.664 E(IMPR)=119.461 E(VDW )=664.541 E(ELEC)=-15590.500 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=13.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5629.365 E(kin)=4157.066 temperature=293.296 | | Etotal =-9786.431 grad(E)=29.664 E(BOND)=1690.427 E(ANGL)=1209.334 | | E(DIHE)=639.170 E(IMPR)=140.619 E(VDW )=572.887 E(ELEC)=-15257.832 | | E(HARM)=1199.349 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=11.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6572.906 E(kin)=3880.356 temperature=273.773 | | Etotal =-10453.262 grad(E)=27.805 E(BOND)=1493.357 E(ANGL)=1099.807 | | E(DIHE)=638.253 E(IMPR)=130.884 E(VDW )=664.160 E(ELEC)=-15433.478 | | E(HARM)=933.062 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=14.235 | | 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)=759.037 E(kin)=204.667 temperature=14.440 | | Etotal =663.707 grad(E)=1.741 E(BOND)=120.765 E(ANGL)=104.715 | | E(DIHE)=1.817 E(IMPR)=6.078 E(VDW )=57.562 E(ELEC)=136.565 | | E(HARM)=394.621 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=1.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5734.459 E(kin)=4195.022 temperature=295.974 | | Etotal =-9929.481 grad(E)=30.347 E(BOND)=1620.738 E(ANGL)=1291.459 | | E(DIHE)=642.805 E(IMPR)=140.870 E(VDW )=731.857 E(ELEC)=-15452.849 | | E(HARM)=1078.702 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=12.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5672.397 E(kin)=4272.513 temperature=301.441 | | Etotal =-9944.909 grad(E)=29.416 E(BOND)=1623.026 E(ANGL)=1196.711 | | E(DIHE)=642.360 E(IMPR)=142.187 E(VDW )=643.128 E(ELEC)=-15310.293 | | E(HARM)=1099.315 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=13.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.125 E(kin)=82.696 temperature=5.834 | | Etotal =86.880 grad(E)=0.749 E(BOND)=54.012 E(ANGL)=64.325 | | E(DIHE)=2.580 E(IMPR)=1.374 E(VDW )=50.961 E(ELEC)=83.604 | | E(HARM)=22.409 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=1.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6122.651 E(kin)=4076.434 temperature=287.607 | | Etotal =-10199.085 grad(E)=28.610 E(BOND)=1558.191 E(ANGL)=1148.259 | | E(DIHE)=640.307 E(IMPR)=136.536 E(VDW )=653.644 E(ELEC)=-15371.886 | | E(HARM)=1016.189 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=13.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=700.961 E(kin)=250.620 temperature=17.682 | | Etotal =537.245 grad(E)=1.564 E(BOND)=113.817 E(ANGL)=99.494 | | E(DIHE)=3.033 E(IMPR)=7.166 E(VDW )=55.369 E(ELEC)=128.893 | | E(HARM)=291.589 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=1.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5689.052 E(kin)=4300.734 temperature=303.432 | | Etotal =-9989.785 grad(E)=29.092 E(BOND)=1606.809 E(ANGL)=1157.596 | | E(DIHE)=646.599 E(IMPR)=131.934 E(VDW )=632.191 E(ELEC)=-15232.243 | | E(HARM)=1049.002 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=12.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5718.942 E(kin)=4245.655 temperature=299.546 | | Etotal =-9964.597 grad(E)=29.242 E(BOND)=1603.486 E(ANGL)=1175.913 | | E(DIHE)=644.109 E(IMPR)=136.323 E(VDW )=680.521 E(ELEC)=-15298.813 | | E(HARM)=1072.185 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=14.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.497 E(kin)=82.468 temperature=5.818 | | Etotal =86.168 grad(E)=0.912 E(BOND)=42.853 E(ANGL)=57.657 | | E(DIHE)=2.347 E(IMPR)=4.861 E(VDW )=46.123 E(ELEC)=76.767 | | E(HARM)=9.065 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=6.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5988.081 E(kin)=4132.841 temperature=291.586 | | Etotal =-10120.923 grad(E)=28.821 E(BOND)=1573.289 E(ANGL)=1157.477 | | E(DIHE)=641.574 E(IMPR)=136.465 E(VDW )=662.603 E(ELEC)=-15347.528 | | E(HARM)=1034.854 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=14.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=603.323 E(kin)=224.731 temperature=15.856 | | Etotal =455.100 grad(E)=1.413 E(BOND)=98.510 E(ANGL)=88.755 | | E(DIHE)=3.344 E(IMPR)=6.490 E(VDW )=53.977 E(ELEC)=119.275 | | E(HARM)=239.597 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5773.010 E(kin)=4369.725 temperature=308.299 | | Etotal =-10142.734 grad(E)=28.287 E(BOND)=1569.696 E(ANGL)=1112.038 | | E(DIHE)=645.913 E(IMPR)=137.058 E(VDW )=717.316 E(ELEC)=-15359.842 | | E(HARM)=1018.438 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=9.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5744.711 E(kin)=4267.532 temperature=301.089 | | Etotal =-10012.243 grad(E)=29.206 E(BOND)=1606.916 E(ANGL)=1174.355 | | E(DIHE)=644.545 E(IMPR)=144.397 E(VDW )=661.239 E(ELEC)=-15328.828 | | E(HARM)=1060.582 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=16.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.633 E(kin)=64.658 temperature=4.562 | | Etotal =66.003 grad(E)=0.676 E(BOND)=47.234 E(ANGL)=43.993 | | E(DIHE)=2.614 E(IMPR)=8.872 E(VDW )=28.024 E(ELEC)=39.545 | | E(HARM)=21.394 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=4.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5927.239 E(kin)=4166.514 temperature=293.962 | | Etotal =-10093.753 grad(E)=28.917 E(BOND)=1581.696 E(ANGL)=1161.696 | | E(DIHE)=642.317 E(IMPR)=138.448 E(VDW )=662.262 E(ELEC)=-15342.853 | | E(HARM)=1041.286 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=14.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=533.146 E(kin)=205.730 temperature=14.515 | | Etotal =398.297 grad(E)=1.280 E(BOND)=89.710 E(ANGL)=80.283 | | E(DIHE)=3.428 E(IMPR)=7.942 E(VDW )=48.804 E(ELEC)=105.482 | | E(HARM)=208.071 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.197 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59409 -5.05455 12.54132 velocity [A/ps] : 0.03291 -0.01065 -0.02911 ang. mom. [amu A/ps] : 87582.33827 4146.56810-119905.65017 kin. ener. [Kcal/mol] : 0.58074 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59409 -5.05455 12.54132 velocity [A/ps] : 0.01697 0.02266 0.00728 ang. mom. [amu A/ps] :-135597.62108 27469.44574 -66828.91205 kin. ener. [Kcal/mol] : 0.24274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59409 -5.05455 12.54132 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)=-5520.244 E(kin)=5640.928 temperature=397.987 | | Etotal =-11161.172 grad(E)=27.794 E(BOND)=1569.696 E(ANGL)=1112.038 | | E(DIHE)=645.913 E(IMPR)=137.058 E(VDW )=717.316 E(ELEC)=-15359.842 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=9.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2694.454 E(kin)=5433.404 temperature=383.346 | | Etotal =-8127.858 grad(E)=34.901 E(BOND)=2231.893 E(ANGL)=1572.162 | | E(DIHE)=640.966 E(IMPR)=164.201 E(VDW )=529.791 E(ELEC)=-14860.248 | | E(HARM)=1574.628 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=10.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3922.525 E(kin)=5204.138 temperature=367.170 | | Etotal =-9126.663 grad(E)=32.329 E(BOND)=1923.116 E(ANGL)=1423.016 | | E(DIHE)=643.455 E(IMPR)=148.085 E(VDW )=621.890 E(ELEC)=-15096.954 | | E(HARM)=1182.960 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=17.714 | | 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)=924.184 E(kin)=205.206 temperature=14.478 | | Etotal =825.922 grad(E)=1.666 E(BOND)=142.285 E(ANGL)=119.426 | | E(DIHE)=3.033 E(IMPR)=10.408 E(VDW )=96.363 E(ELEC)=177.369 | | E(HARM)=522.541 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2836.767 E(kin)=5688.821 temperature=401.366 | | Etotal =-8525.588 grad(E)=34.692 E(BOND)=2119.421 E(ANGL)=1625.678 | | E(DIHE)=636.520 E(IMPR)=159.805 E(VDW )=741.497 E(ELEC)=-15226.817 | | E(HARM)=1396.841 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=14.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.119 E(kin)=5700.123 temperature=402.164 | | Etotal =-8404.242 grad(E)=34.194 E(BOND)=2111.011 E(ANGL)=1555.158 | | E(DIHE)=641.586 E(IMPR)=161.008 E(VDW )=663.280 E(ELEC)=-14977.344 | | E(HARM)=1415.502 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=15.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.176 E(kin)=87.774 temperature=6.193 | | Etotal =121.379 grad(E)=0.761 E(BOND)=53.218 E(ANGL)=59.400 | | E(DIHE)=3.659 E(IMPR)=5.503 E(VDW )=55.960 E(ELEC)=124.081 | | E(HARM)=44.606 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.067 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3313.322 E(kin)=5452.131 temperature=384.667 | | Etotal =-8765.453 grad(E)=33.261 E(BOND)=2017.064 E(ANGL)=1489.087 | | E(DIHE)=642.521 E(IMPR)=154.547 E(VDW )=642.585 E(ELEC)=-15037.149 | | E(HARM)=1299.231 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=16.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=894.713 E(kin)=293.951 temperature=20.739 | | Etotal =692.036 grad(E)=1.596 E(BOND)=142.705 E(ANGL)=115.156 | | E(DIHE)=3.488 E(IMPR)=10.539 E(VDW )=81.468 E(ELEC)=164.330 | | E(HARM)=388.637 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2882.657 E(kin)=5624.045 temperature=396.796 | | Etotal =-8506.702 grad(E)=34.019 E(BOND)=2072.051 E(ANGL)=1536.517 | | E(DIHE)=638.576 E(IMPR)=168.807 E(VDW )=657.525 E(ELEC)=-14955.933 | | E(HARM)=1357.354 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=13.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2929.623 E(kin)=5674.130 temperature=400.330 | | Etotal =-8603.753 grad(E)=33.828 E(BOND)=2071.685 E(ANGL)=1533.114 | | E(DIHE)=638.656 E(IMPR)=157.742 E(VDW )=675.162 E(ELEC)=-15045.731 | | E(HARM)=1343.503 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=13.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.982 E(kin)=71.179 temperature=5.022 | | Etotal =72.326 grad(E)=0.460 E(BOND)=46.132 E(ANGL)=54.153 | | E(DIHE)=3.121 E(IMPR)=4.749 E(VDW )=51.377 E(ELEC)=102.158 | | E(HARM)=20.068 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3185.422 E(kin)=5526.131 temperature=389.888 | | Etotal =-8711.553 grad(E)=33.450 E(BOND)=2035.271 E(ANGL)=1503.763 | | E(DIHE)=641.232 E(IMPR)=155.612 E(VDW )=653.444 E(ELEC)=-15040.010 | | E(HARM)=1313.988 E(CDIH)=9.623 E(NCS )=0.000 E(NOE )=15.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=752.892 E(kin)=265.039 temperature=18.699 | | Etotal =571.690 grad(E)=1.356 E(BOND)=122.265 E(ANGL)=101.237 | | E(DIHE)=3.831 E(IMPR)=9.156 E(VDW )=74.434 E(ELEC)=146.622 | | E(HARM)=318.217 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3008.058 E(kin)=5893.295 temperature=415.793 | | Etotal =-8901.353 grad(E)=32.424 E(BOND)=1961.958 E(ANGL)=1470.581 | | E(DIHE)=626.510 E(IMPR)=155.277 E(VDW )=626.334 E(ELEC)=-15065.282 | | E(HARM)=1295.246 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=18.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2866.585 E(kin)=5695.974 temperature=401.871 | | Etotal =-8562.559 grad(E)=33.867 E(BOND)=2077.930 E(ANGL)=1539.440 | | E(DIHE)=636.834 E(IMPR)=161.700 E(VDW )=659.171 E(ELEC)=-15026.985 | | E(HARM)=1362.570 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=16.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.753 E(kin)=74.837 temperature=5.280 | | Etotal =110.968 grad(E)=0.544 E(BOND)=56.160 E(ANGL)=43.405 | | E(DIHE)=4.408 E(IMPR)=7.699 E(VDW )=32.993 E(ELEC)=41.801 | | E(HARM)=24.709 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3105.713 E(kin)=5568.591 temperature=392.884 | | Etotal =-8674.304 grad(E)=33.555 E(BOND)=2045.935 E(ANGL)=1512.682 | | E(DIHE)=640.133 E(IMPR)=157.134 E(VDW )=654.876 E(ELEC)=-15036.754 | | E(HARM)=1326.134 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=15.814 | | 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)=667.022 E(kin)=243.912 temperature=17.209 | | Etotal =502.357 grad(E)=1.219 E(BOND)=111.091 E(ANGL)=91.631 | | E(DIHE)=4.415 E(IMPR)=9.200 E(VDW )=66.585 E(ELEC)=128.811 | | E(HARM)=276.662 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=4.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59402 -5.05403 12.54112 velocity [A/ps] : 0.02984 -0.05193 0.02617 ang. mom. [amu A/ps] : -94928.38201 49824.82925-139900.81347 kin. ener. [Kcal/mol] : 1.21371 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59402 -5.05403 12.54112 velocity [A/ps] : 0.00900 0.00172 -0.01319 ang. mom. [amu A/ps] : 141556.07627 116638.27966-113356.14678 kin. ener. [Kcal/mol] : 0.07330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59402 -5.05403 12.54112 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)=-3109.470 E(kin)=7087.129 temperature=500.022 | | Etotal =-10196.599 grad(E)=31.943 E(BOND)=1961.958 E(ANGL)=1470.581 | | E(DIHE)=626.510 E(IMPR)=155.277 E(VDW )=626.334 E(ELEC)=-15065.282 | | E(HARM)=0.000 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=18.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=158.698 E(kin)=6942.288 temperature=489.803 | | Etotal =-6783.590 grad(E)=38.691 E(BOND)=2646.601 E(ANGL)=1879.736 | | E(DIHE)=638.638 E(IMPR)=172.732 E(VDW )=510.766 E(ELEC)=-14530.345 | | E(HARM)=1865.353 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=22.496 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1277.106 E(kin)=6550.896 temperature=462.189 | | Etotal =-7828.002 grad(E)=36.553 E(BOND)=2371.474 E(ANGL)=1812.340 | | E(DIHE)=632.393 E(IMPR)=160.348 E(VDW )=636.551 E(ELEC)=-14881.839 | | E(HARM)=1409.859 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=20.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1104.086 E(kin)=262.002 temperature=18.485 | | Etotal =1002.118 grad(E)=1.729 E(BOND)=169.833 E(ANGL)=131.740 | | E(DIHE)=4.302 E(IMPR)=7.363 E(VDW )=85.337 E(ELEC)=196.585 | | E(HARM)=627.961 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=143.254 E(kin)=7037.849 temperature=496.545 | | Etotal =-6894.594 grad(E)=39.286 E(BOND)=2585.882 E(ANGL)=2041.512 | | E(DIHE)=641.400 E(IMPR)=177.484 E(VDW )=702.569 E(ELEC)=-14766.566 | | E(HARM)=1675.804 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=31.528 | | 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)=192.379 E(kin)=7092.405 temperature=500.394 | | Etotal =-6900.026 grad(E)=38.598 E(BOND)=2580.675 E(ANGL)=1980.534 | | E(DIHE)=641.952 E(IMPR)=182.777 E(VDW )=537.429 E(ELEC)=-14539.533 | | E(HARM)=1685.458 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=19.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.045 E(kin)=91.016 temperature=6.422 | | Etotal =101.646 grad(E)=0.682 E(BOND)=57.246 E(ANGL)=63.052 | | E(DIHE)=2.482 E(IMPR)=4.787 E(VDW )=69.673 E(ELEC)=104.712 | | E(HARM)=66.220 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-542.364 E(kin)=6821.650 temperature=481.291 | | Etotal =-7364.014 grad(E)=37.575 E(BOND)=2476.075 E(ANGL)=1896.437 | | E(DIHE)=637.173 E(IMPR)=171.563 E(VDW )=586.990 E(ELEC)=-14710.686 | | E(HARM)=1547.658 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=20.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1072.593 E(kin)=334.324 temperature=23.588 | | Etotal =850.042 grad(E)=1.665 E(BOND)=164.321 E(ANGL)=133.183 | | E(DIHE)=5.931 E(IMPR)=12.819 E(VDW )=92.329 E(ELEC)=232.591 | | E(HARM)=467.278 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=87.531 E(kin)=7100.219 temperature=500.945 | | Etotal =-7012.688 grad(E)=38.489 E(BOND)=2542.629 E(ANGL)=1932.664 | | E(DIHE)=637.379 E(IMPR)=153.281 E(VDW )=608.121 E(ELEC)=-14566.174 | | E(HARM)=1652.933 E(CDIH)=12.086 E(NCS )=0.000 E(NOE )=14.392 | | 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)=77.069 E(kin)=7096.062 temperature=500.652 | | Etotal =-7018.993 grad(E)=38.445 E(BOND)=2567.213 E(ANGL)=1940.561 | | E(DIHE)=638.144 E(IMPR)=160.685 E(VDW )=649.539 E(ELEC)=-14668.935 | | E(HARM)=1664.501 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=16.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.760 E(kin)=68.680 temperature=4.846 | | Etotal =66.876 grad(E)=0.562 E(BOND)=34.054 E(ANGL)=51.831 | | E(DIHE)=2.025 E(IMPR)=6.934 E(VDW )=61.651 E(ELEC)=68.448 | | E(HARM)=12.973 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-335.886 E(kin)=6913.121 temperature=487.745 | | Etotal =-7249.007 grad(E)=37.865 E(BOND)=2506.454 E(ANGL)=1911.145 | | E(DIHE)=637.497 E(IMPR)=167.937 E(VDW )=607.840 E(ELEC)=-14696.769 | | E(HARM)=1586.606 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=19.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=923.277 E(kin)=304.665 temperature=21.495 | | Etotal =713.904 grad(E)=1.457 E(BOND)=142.244 E(ANGL)=114.688 | | E(DIHE)=5.003 E(IMPR)=12.324 E(VDW )=88.428 E(ELEC)=194.974 | | E(HARM)=385.559 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=50.091 E(kin)=7292.192 temperature=514.490 | | Etotal =-7242.101 grad(E)=37.658 E(BOND)=2527.850 E(ANGL)=1854.790 | | E(DIHE)=644.850 E(IMPR)=168.124 E(VDW )=623.293 E(ELEC)=-14730.380 | | E(HARM)=1633.924 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=28.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=91.645 E(kin)=7098.002 temperature=500.789 | | Etotal =-7006.357 grad(E)=38.481 E(BOND)=2576.957 E(ANGL)=1941.544 | | E(DIHE)=634.254 E(IMPR)=172.218 E(VDW )=593.538 E(ELEC)=-14613.733 | | E(HARM)=1652.110 E(CDIH)=11.112 E(NCS )=0.000 E(NOE )=25.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.613 E(kin)=68.294 temperature=4.818 | | Etotal =75.458 grad(E)=0.502 E(BOND)=45.403 E(ANGL)=53.028 | | E(DIHE)=6.184 E(IMPR)=7.422 E(VDW )=27.487 E(ELEC)=73.527 | | E(HARM)=18.212 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-229.003 E(kin)=6959.341 temperature=491.006 | | Etotal =-7188.345 grad(E)=38.019 E(BOND)=2524.080 E(ANGL)=1918.745 | | E(DIHE)=636.686 E(IMPR)=169.007 E(VDW )=604.264 E(ELEC)=-14676.010 | | E(HARM)=1602.982 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=20.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=820.825 E(kin)=277.832 temperature=19.602 | | Etotal =628.257 grad(E)=1.314 E(BOND)=128.928 E(ANGL)=103.640 | | E(DIHE)=5.505 E(IMPR)=11.451 E(VDW )=78.050 E(ELEC)=176.509 | | E(HARM)=335.230 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.01148 0.01530 0.01502 ang. mom. [amu A/ps] : 119323.24664-142389.61614 -21818.82140 kin. ener. [Kcal/mol] : 0.16809 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.05895 0.00377 -0.02377 ang. mom. [amu A/ps] :-112010.49394-345303.42671 -61426.89300 kin. ener. [Kcal/mol] : 1.15201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 469758 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)=-575.905 E(kin)=7010.421 temperature=494.610 | | Etotal =-7586.325 grad(E)=37.159 E(BOND)=2527.850 E(ANGL)=1854.790 | | E(DIHE)=1934.549 E(IMPR)=168.124 E(VDW )=623.293 E(ELEC)=-14730.380 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=28.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-321.657 E(kin)=7206.389 temperature=508.436 | | Etotal =-7528.046 grad(E)=36.488 E(BOND)=2366.036 E(ANGL)=2018.396 | | E(DIHE)=1644.355 E(IMPR)=174.171 E(VDW )=457.001 E(ELEC)=-14224.926 | | E(HARM)=0.000 E(CDIH)=17.112 E(NCS )=0.000 E(NOE )=19.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-363.664 E(kin)=7057.767 temperature=497.950 | | Etotal =-7421.431 grad(E)=36.844 E(BOND)=2439.618 E(ANGL)=2001.151 | | E(DIHE)=1740.320 E(IMPR)=185.337 E(VDW )=600.825 E(ELEC)=-14431.385 | | E(HARM)=0.000 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=26.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.725 E(kin)=106.148 temperature=7.489 | | Etotal =148.126 grad(E)=0.376 E(BOND)=73.783 E(ANGL)=69.522 | | E(DIHE)=73.676 E(IMPR)=11.925 E(VDW )=52.523 E(ELEC)=137.333 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=4.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-503.894 E(kin)=7115.556 temperature=502.027 | | Etotal =-7619.450 grad(E)=37.037 E(BOND)=2392.513 E(ANGL)=2035.848 | | E(DIHE)=1624.093 E(IMPR)=201.732 E(VDW )=312.266 E(ELEC)=-14223.067 | | E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=24.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-439.059 E(kin)=7110.024 temperature=501.637 | | Etotal =-7549.083 grad(E)=36.831 E(BOND)=2406.436 E(ANGL)=2023.164 | | E(DIHE)=1629.360 E(IMPR)=185.191 E(VDW )=360.248 E(ELEC)=-14194.501 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.694 E(kin)=56.366 temperature=3.977 | | Etotal =65.168 grad(E)=0.292 E(BOND)=52.199 E(ANGL)=28.353 | | E(DIHE)=5.273 E(IMPR)=7.964 E(VDW )=37.515 E(ELEC)=16.497 | | E(HARM)=0.000 E(CDIH)=2.830 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 100 steps ----------------------------- | E(kin)+E(total)=-401.361 E(kin)=7083.896 temperature=499.794 | | Etotal =-7485.257 grad(E)=36.838 E(BOND)=2423.027 E(ANGL)=2012.158 | | E(DIHE)=1684.840 E(IMPR)=185.264 E(VDW )=480.537 E(ELEC)=-14312.943 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=27.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.112 E(kin)=88.910 temperature=6.273 | | Etotal =131.026 grad(E)=0.337 E(BOND)=66.027 E(ANGL)=54.219 | | E(DIHE)=76.197 E(IMPR)=10.140 E(VDW )=128.656 E(ELEC)=153.606 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-699.691 E(kin)=7123.877 temperature=502.615 | | Etotal =-7823.568 grad(E)=36.651 E(BOND)=2350.623 E(ANGL)=2067.605 | | E(DIHE)=1566.318 E(IMPR)=210.722 E(VDW )=393.206 E(ELEC)=-14459.767 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=40.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-642.001 E(kin)=7110.271 temperature=501.655 | | Etotal =-7752.272 grad(E)=36.549 E(BOND)=2377.250 E(ANGL)=2026.902 | | E(DIHE)=1591.851 E(IMPR)=208.678 E(VDW )=359.474 E(ELEC)=-14359.893 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=29.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.744 E(kin)=47.709 temperature=3.366 | | Etotal =62.471 grad(E)=0.213 E(BOND)=45.873 E(ANGL)=26.565 | | E(DIHE)=13.739 E(IMPR)=3.108 E(VDW )=35.938 E(ELEC)=59.852 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-481.575 E(kin)=7092.687 temperature=500.414 | | Etotal =-7574.262 grad(E)=36.741 E(BOND)=2407.768 E(ANGL)=2017.073 | | E(DIHE)=1653.844 E(IMPR)=193.069 E(VDW )=440.182 E(ELEC)=-14328.593 | | E(HARM)=0.000 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=27.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.174 E(kin)=78.634 temperature=5.548 | | Etotal =169.085 grad(E)=0.331 E(BOND)=63.824 E(ANGL)=47.364 | | E(DIHE)=76.519 E(IMPR)=13.914 E(VDW )=121.336 E(ELEC)=131.961 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-984.776 E(kin)=7109.710 temperature=501.615 | | Etotal =-8094.486 grad(E)=36.395 E(BOND)=2352.103 E(ANGL)=2071.999 | | E(DIHE)=1560.702 E(IMPR)=229.185 E(VDW )=423.485 E(ELEC)=-14782.862 | | E(HARM)=0.000 E(CDIH)=22.207 E(NCS )=0.000 E(NOE )=28.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.494 E(kin)=7122.603 temperature=502.525 | | Etotal =-7939.097 grad(E)=36.370 E(BOND)=2352.964 E(ANGL)=2037.493 | | E(DIHE)=1575.228 E(IMPR)=227.864 E(VDW )=441.880 E(ELEC)=-14620.446 | | E(HARM)=0.000 E(CDIH)=19.744 E(NCS )=0.000 E(NOE )=26.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.584 E(kin)=51.332 temperature=3.622 | | Etotal =100.073 grad(E)=0.272 E(BOND)=44.965 E(ANGL)=28.744 | | E(DIHE)=10.292 E(IMPR)=5.710 E(VDW )=60.135 E(ELEC)=117.458 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-565.305 E(kin)=7100.166 temperature=500.942 | | Etotal =-7665.471 grad(E)=36.648 E(BOND)=2394.067 E(ANGL)=2022.178 | | E(DIHE)=1634.190 E(IMPR)=201.768 E(VDW )=440.607 E(ELEC)=-14401.556 | | E(HARM)=0.000 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=27.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.017 E(kin)=73.919 temperature=5.215 | | Etotal =221.141 grad(E)=0.355 E(BOND)=64.216 E(ANGL)=44.354 | | E(DIHE)=74.677 E(IMPR)=19.502 E(VDW )=109.299 E(ELEC)=180.223 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1089.348 E(kin)=7085.585 temperature=499.913 | | Etotal =-8174.933 grad(E)=35.921 E(BOND)=2337.577 E(ANGL)=2066.658 | | E(DIHE)=1564.970 E(IMPR)=217.739 E(VDW )=372.635 E(ELEC)=-14788.924 | | E(HARM)=0.000 E(CDIH)=18.854 E(NCS )=0.000 E(NOE )=35.558 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1049.634 E(kin)=7097.934 temperature=500.784 | | Etotal =-8147.568 grad(E)=36.093 E(BOND)=2316.640 E(ANGL)=2032.505 | | E(DIHE)=1568.778 E(IMPR)=222.613 E(VDW )=419.070 E(ELEC)=-14748.749 | | E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=23.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.675 E(kin)=41.411 temperature=2.922 | | Etotal =41.776 grad(E)=0.211 E(BOND)=36.462 E(ANGL)=36.613 | | E(DIHE)=12.826 E(IMPR)=5.631 E(VDW )=17.364 E(ELEC)=28.735 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-662.170 E(kin)=7099.720 temperature=500.910 | | Etotal =-7761.890 grad(E)=36.537 E(BOND)=2378.582 E(ANGL)=2024.243 | | E(DIHE)=1621.108 E(IMPR)=205.937 E(VDW )=436.299 E(ELEC)=-14470.995 | | E(HARM)=0.000 E(CDIH)=16.265 E(NCS )=0.000 E(NOE )=26.671 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=262.050 E(kin)=68.666 temperature=4.845 | | Etotal =276.873 grad(E)=0.399 E(BOND)=67.261 E(ANGL)=43.116 | | E(DIHE)=71.964 E(IMPR)=19.497 E(VDW )=98.446 E(ELEC)=213.158 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=5.800 | | 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 490892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1200.112 E(kin)=7084.405 temperature=499.830 | | Etotal =-8284.516 grad(E)=35.708 E(BOND)=2342.917 E(ANGL)=1992.661 | | E(DIHE)=1566.637 E(IMPR)=243.838 E(VDW )=398.257 E(ELEC)=-14882.462 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=36.164 | | 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)=-1148.806 E(kin)=7100.423 temperature=500.960 | | Etotal =-8249.229 grad(E)=35.914 E(BOND)=2305.663 E(ANGL)=2041.890 | | E(DIHE)=1561.720 E(IMPR)=235.008 E(VDW )=405.678 E(ELEC)=-14840.180 | | E(HARM)=0.000 E(CDIH)=15.410 E(NCS )=0.000 E(NOE )=25.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.160 E(kin)=45.673 temperature=3.222 | | Etotal =53.700 grad(E)=0.301 E(BOND)=29.237 E(ANGL)=44.507 | | E(DIHE)=8.242 E(IMPR)=8.037 E(VDW )=16.857 E(ELEC)=28.200 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-743.276 E(kin)=7099.837 temperature=500.918 | | Etotal =-7843.113 grad(E)=36.433 E(BOND)=2366.429 E(ANGL)=2027.184 | | E(DIHE)=1611.210 E(IMPR)=210.782 E(VDW )=431.196 E(ELEC)=-14532.526 | | E(HARM)=0.000 E(CDIH)=16.123 E(NCS )=0.000 E(NOE )=26.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=300.517 E(kin)=65.398 temperature=4.614 | | Etotal =312.007 grad(E)=0.449 E(BOND)=68.198 E(ANGL)=43.847 | | E(DIHE)=69.404 E(IMPR)=21.093 E(VDW )=90.851 E(ELEC)=238.592 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=5.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1274.396 E(kin)=7088.704 temperature=500.133 | | Etotal =-8363.100 grad(E)=35.584 E(BOND)=2310.339 E(ANGL)=1993.725 | | E(DIHE)=1566.372 E(IMPR)=236.918 E(VDW )=398.411 E(ELEC)=-14913.295 | | E(HARM)=0.000 E(CDIH)=24.694 E(NCS )=0.000 E(NOE )=19.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1233.363 E(kin)=7094.968 temperature=500.575 | | Etotal =-8328.331 grad(E)=35.803 E(BOND)=2301.657 E(ANGL)=2014.152 | | E(DIHE)=1568.581 E(IMPR)=229.938 E(VDW )=445.524 E(ELEC)=-14931.418 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=28.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.768 E(kin)=35.403 temperature=2.498 | | Etotal =43.714 grad(E)=0.193 E(BOND)=29.979 E(ANGL)=32.542 | | E(DIHE)=4.154 E(IMPR)=8.219 E(VDW )=25.523 E(ELEC)=33.249 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-813.289 E(kin)=7099.141 temperature=500.869 | | Etotal =-7912.430 grad(E)=36.343 E(BOND)=2357.176 E(ANGL)=2025.323 | | E(DIHE)=1605.120 E(IMPR)=213.518 E(VDW )=433.243 E(ELEC)=-14589.510 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=26.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=327.013 E(kin)=62.031 temperature=4.377 | | Etotal =335.475 grad(E)=0.477 E(BOND)=68.035 E(ANGL)=42.661 | | E(DIHE)=65.983 E(IMPR)=20.880 E(VDW )=84.812 E(ELEC)=261.602 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1419.292 E(kin)=7079.351 temperature=499.473 | | Etotal =-8498.644 grad(E)=35.927 E(BOND)=2289.668 E(ANGL)=2058.240 | | E(DIHE)=1539.825 E(IMPR)=222.186 E(VDW )=477.081 E(ELEC)=-15129.938 | | E(HARM)=0.000 E(CDIH)=21.522 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1317.625 E(kin)=7105.782 temperature=501.338 | | Etotal =-8423.407 grad(E)=35.816 E(BOND)=2304.763 E(ANGL)=2003.535 | | E(DIHE)=1542.704 E(IMPR)=223.813 E(VDW )=429.693 E(ELEC)=-14966.364 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=23.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.475 E(kin)=37.624 temperature=2.654 | | Etotal =72.448 grad(E)=0.288 E(BOND)=30.574 E(ANGL)=28.071 | | E(DIHE)=14.938 E(IMPR)=7.056 E(VDW )=42.879 E(ELEC)=99.848 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=7.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-876.331 E(kin)=7099.971 temperature=500.928 | | Etotal =-7976.302 grad(E)=36.277 E(BOND)=2350.624 E(ANGL)=2022.599 | | E(DIHE)=1597.318 E(IMPR)=214.805 E(VDW )=432.799 E(ELEC)=-14636.617 | | E(HARM)=0.000 E(CDIH)=15.734 E(NCS )=0.000 E(NOE )=26.435 | | 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 400 steps ----------------------- | E(kin)+E(total)=348.943 E(kin)=59.571 temperature=4.203 | | Etotal =357.336 grad(E)=0.489 E(BOND)=66.839 E(ANGL)=41.748 | | E(DIHE)=65.295 E(IMPR)=19.982 E(VDW )=80.778 E(ELEC)=276.876 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1468.073 E(kin)=7101.931 temperature=501.066 | | Etotal =-8570.005 grad(E)=35.764 E(BOND)=2226.538 E(ANGL)=2040.581 | | E(DIHE)=1539.051 E(IMPR)=206.199 E(VDW )=410.805 E(ELEC)=-15027.004 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=20.478 | | 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)=-1469.076 E(kin)=7093.606 temperature=500.479 | | Etotal =-8562.682 grad(E)=35.582 E(BOND)=2289.216 E(ANGL)=2002.409 | | E(DIHE)=1542.721 E(IMPR)=207.329 E(VDW )=466.691 E(ELEC)=-15111.593 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=26.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.749 E(kin)=29.695 temperature=2.095 | | Etotal =29.079 grad(E)=0.212 E(BOND)=34.853 E(ANGL)=30.160 | | E(DIHE)=7.468 E(IMPR)=6.151 E(VDW )=29.164 E(ELEC)=52.519 | | E(HARM)=0.000 E(CDIH)=2.679 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-942.191 E(kin)=7099.264 temperature=500.878 | | Etotal =-8041.456 grad(E)=36.200 E(BOND)=2343.801 E(ANGL)=2020.356 | | E(DIHE)=1591.251 E(IMPR)=213.975 E(VDW )=436.565 E(ELEC)=-14689.392 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=26.390 | | 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 450 steps ----------------------- | E(kin)+E(total)=378.111 E(kin)=57.064 temperature=4.026 | | Etotal =384.129 grad(E)=0.515 E(BOND)=66.921 E(ANGL)=41.116 | | E(DIHE)=63.956 E(IMPR)=19.096 E(VDW )=77.511 E(ELEC)=301.216 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=6.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1565.329 E(kin)=7090.491 temperature=500.259 | | Etotal =-8655.820 grad(E)=35.703 E(BOND)=2291.478 E(ANGL)=1993.197 | | E(DIHE)=1515.891 E(IMPR)=225.359 E(VDW )=388.955 E(ELEC)=-15106.721 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=21.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1514.977 E(kin)=7098.948 temperature=500.856 | | Etotal =-8613.925 grad(E)=35.504 E(BOND)=2274.891 E(ANGL)=2013.917 | | E(DIHE)=1522.700 E(IMPR)=225.258 E(VDW )=389.300 E(ELEC)=-15076.490 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=21.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.772 E(kin)=38.119 temperature=2.689 | | Etotal =45.107 grad(E)=0.254 E(BOND)=34.564 E(ANGL)=39.451 | | E(DIHE)=7.199 E(IMPR)=7.565 E(VDW )=10.225 E(ELEC)=22.991 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-999.470 E(kin)=7099.233 temperature=500.876 | | Etotal =-8098.702 grad(E)=36.130 E(BOND)=2336.910 E(ANGL)=2019.712 | | E(DIHE)=1584.396 E(IMPR)=215.103 E(VDW )=431.838 E(ELEC)=-14728.102 | | E(HARM)=0.000 E(CDIH)=15.534 E(NCS )=0.000 E(NOE )=25.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=397.808 E(kin)=55.462 temperature=3.913 | | Etotal =403.110 grad(E)=0.538 E(BOND)=67.657 E(ANGL)=40.998 | | E(DIHE)=64.105 E(IMPR)=18.584 E(VDW )=74.958 E(ELEC)=308.540 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=6.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1464.099 E(kin)=7153.954 temperature=504.737 | | Etotal =-8618.053 grad(E)=35.162 E(BOND)=2233.074 E(ANGL)=1978.589 | | E(DIHE)=1505.760 E(IMPR)=237.156 E(VDW )=512.055 E(ELEC)=-15128.504 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=35.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1565.679 E(kin)=7073.825 temperature=499.083 | | Etotal =-8639.503 grad(E)=35.463 E(BOND)=2266.360 E(ANGL)=2001.622 | | E(DIHE)=1506.719 E(IMPR)=233.914 E(VDW )=431.467 E(ELEC)=-15117.270 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=24.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.187 E(kin)=44.398 temperature=3.132 | | Etotal =68.430 grad(E)=0.232 E(BOND)=29.525 E(ANGL)=26.825 | | E(DIHE)=10.077 E(IMPR)=10.697 E(VDW )=46.617 E(ELEC)=25.392 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1050.943 E(kin)=7096.923 temperature=500.713 | | Etotal =-8147.866 grad(E)=36.070 E(BOND)=2330.496 E(ANGL)=2018.067 | | E(DIHE)=1577.335 E(IMPR)=216.813 E(VDW )=431.805 E(ELEC)=-14763.481 | | E(HARM)=0.000 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=25.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=412.961 E(kin)=55.036 temperature=3.883 | | Etotal =415.117 grad(E)=0.552 E(BOND)=68.205 E(ANGL)=40.256 | | E(DIHE)=65.144 E(IMPR)=18.804 E(VDW )=72.839 E(ELEC)=314.830 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1686.732 E(kin)=6994.537 temperature=493.489 | | Etotal =-8681.269 grad(E)=35.869 E(BOND)=2312.254 E(ANGL)=1954.187 | | E(DIHE)=1486.381 E(IMPR)=253.428 E(VDW )=405.217 E(ELEC)=-15140.076 | | E(HARM)=0.000 E(CDIH)=13.360 E(NCS )=0.000 E(NOE )=33.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1598.866 E(kin)=7111.879 temperature=501.768 | | Etotal =-8710.745 grad(E)=35.544 E(BOND)=2265.582 E(ANGL)=1993.733 | | E(DIHE)=1504.720 E(IMPR)=242.474 E(VDW )=396.808 E(ELEC)=-15152.910 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.237 E(kin)=47.156 temperature=3.327 | | Etotal =84.017 grad(E)=0.313 E(BOND)=40.717 E(ANGL)=36.051 | | E(DIHE)=7.963 E(IMPR)=5.803 E(VDW )=31.462 E(ELEC)=31.158 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=7.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1096.604 E(kin)=7098.169 temperature=500.801 | | Etotal =-8194.773 grad(E)=36.026 E(BOND)=2325.087 E(ANGL)=2016.040 | | E(DIHE)=1571.284 E(IMPR)=218.951 E(VDW )=428.888 E(ELEC)=-14795.933 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=25.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=424.055 E(kin)=54.579 temperature=3.851 | | Etotal =427.495 grad(E)=0.555 E(BOND)=68.734 E(ANGL)=40.485 | | E(DIHE)=65.561 E(IMPR)=19.423 E(VDW )=70.989 E(ELEC)=320.193 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1635.251 E(kin)=7129.103 temperature=502.983 | | Etotal =-8764.354 grad(E)=35.621 E(BOND)=2256.049 E(ANGL)=1988.071 | | E(DIHE)=1522.813 E(IMPR)=234.415 E(VDW )=371.290 E(ELEC)=-15183.719 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=31.254 | | 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)=-1681.714 E(kin)=7083.991 temperature=499.800 | | Etotal =-8765.704 grad(E)=35.391 E(BOND)=2252.638 E(ANGL)=1982.818 | | E(DIHE)=1510.505 E(IMPR)=247.856 E(VDW )=355.752 E(ELEC)=-15156.595 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=27.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.790 E(kin)=41.357 temperature=2.918 | | Etotal =51.167 grad(E)=0.243 E(BOND)=29.827 E(ANGL)=42.185 | | E(DIHE)=11.056 E(IMPR)=8.123 E(VDW )=26.037 E(ELEC)=19.979 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=4.110 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1141.612 E(kin)=7097.078 temperature=500.724 | | Etotal =-8238.691 grad(E)=35.977 E(BOND)=2319.514 E(ANGL)=2013.484 | | E(DIHE)=1566.608 E(IMPR)=221.175 E(VDW )=423.262 E(ELEC)=-14823.677 | | E(HARM)=0.000 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=25.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=436.328 E(kin)=53.811 temperature=3.797 | | Etotal =438.225 grad(E)=0.564 E(BOND)=69.297 E(ANGL)=41.572 | | E(DIHE)=65.110 E(IMPR)=20.313 E(VDW )=71.300 E(ELEC)=322.342 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1753.516 E(kin)=7147.186 temperature=504.259 | | Etotal =-8900.702 grad(E)=35.119 E(BOND)=2254.344 E(ANGL)=1930.393 | | E(DIHE)=1530.941 E(IMPR)=231.050 E(VDW )=460.738 E(ELEC)=-15351.378 | | E(HARM)=0.000 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=23.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1707.581 E(kin)=7100.903 temperature=500.994 | | Etotal =-8808.484 grad(E)=35.321 E(BOND)=2249.093 E(ANGL)=1983.652 | | E(DIHE)=1529.857 E(IMPR)=228.824 E(VDW )=409.612 E(ELEC)=-15246.865 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.129 E(kin)=32.861 temperature=2.318 | | Etotal =39.190 grad(E)=0.241 E(BOND)=36.561 E(ANGL)=24.148 | | E(DIHE)=9.313 E(IMPR)=5.330 E(VDW )=44.873 E(ELEC)=76.241 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1182.038 E(kin)=7097.352 temperature=500.743 | | Etotal =-8279.390 grad(E)=35.930 E(BOND)=2314.484 E(ANGL)=2011.353 | | E(DIHE)=1563.983 E(IMPR)=221.721 E(VDW )=422.287 E(ELEC)=-14853.904 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=25.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=445.055 E(kin)=52.601 temperature=3.711 | | Etotal =447.177 grad(E)=0.573 E(BOND)=69.881 E(ANGL)=41.297 | | E(DIHE)=63.500 E(IMPR)=19.725 E(VDW )=69.834 E(ELEC)=329.812 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1899.303 E(kin)=7115.029 temperature=501.990 | | Etotal =-9014.332 grad(E)=34.992 E(BOND)=2231.958 E(ANGL)=1931.710 | | E(DIHE)=1540.388 E(IMPR)=232.176 E(VDW )=462.480 E(ELEC)=-15445.567 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=19.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.131 E(kin)=7104.425 temperature=501.242 | | Etotal =-8897.556 grad(E)=35.242 E(BOND)=2235.371 E(ANGL)=1981.894 | | E(DIHE)=1538.255 E(IMPR)=231.715 E(VDW )=447.625 E(ELEC)=-15369.117 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=23.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.641 E(kin)=38.937 temperature=2.747 | | Etotal =70.922 grad(E)=0.185 E(BOND)=30.220 E(ANGL)=26.100 | | E(DIHE)=19.075 E(IMPR)=3.691 E(VDW )=34.112 E(ELEC)=36.268 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1222.778 E(kin)=7097.823 temperature=500.776 | | Etotal =-8320.601 grad(E)=35.884 E(BOND)=2309.210 E(ANGL)=2009.389 | | E(DIHE)=1562.268 E(IMPR)=222.388 E(VDW )=423.976 E(ELEC)=-14888.252 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=456.365 E(kin)=51.833 temperature=3.657 | | Etotal =459.074 grad(E)=0.581 E(BOND)=70.768 E(ANGL)=41.124 | | E(DIHE)=61.878 E(IMPR)=19.242 E(VDW )=68.332 E(ELEC)=343.698 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1911.484 E(kin)=7064.660 temperature=498.437 | | Etotal =-8976.145 grad(E)=35.081 E(BOND)=2298.960 E(ANGL)=2017.449 | | E(DIHE)=1515.443 E(IMPR)=221.424 E(VDW )=348.403 E(ELEC)=-15411.246 | | E(HARM)=0.000 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=22.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.406 E(kin)=7086.968 temperature=500.010 | | Etotal =-8985.374 grad(E)=35.024 E(BOND)=2217.921 E(ANGL)=1994.415 | | E(DIHE)=1525.159 E(IMPR)=222.712 E(VDW )=386.606 E(ELEC)=-15364.531 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=20.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.248 E(kin)=47.715 temperature=3.366 | | Etotal =53.273 grad(E)=0.380 E(BOND)=35.652 E(ANGL)=30.255 | | E(DIHE)=5.921 E(IMPR)=2.552 E(VDW )=67.625 E(ELEC)=76.210 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=2.433 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1265.005 E(kin)=7097.145 temperature=500.728 | | Etotal =-8362.149 grad(E)=35.831 E(BOND)=2303.504 E(ANGL)=2008.453 | | E(DIHE)=1559.949 E(IMPR)=222.408 E(VDW )=421.641 E(ELEC)=-14918.019 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=25.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=471.210 E(kin)=51.652 temperature=3.644 | | Etotal =472.914 grad(E)=0.608 E(BOND)=72.546 E(ANGL)=40.692 | | E(DIHE)=60.601 E(IMPR)=18.642 E(VDW )=68.884 E(ELEC)=352.704 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1854.988 E(kin)=7059.296 temperature=498.058 | | Etotal =-8914.284 grad(E)=35.065 E(BOND)=2213.365 E(ANGL)=2004.219 | | E(DIHE)=1494.926 E(IMPR)=219.850 E(VDW )=346.968 E(ELEC)=-15240.555 | | E(HARM)=0.000 E(CDIH)=24.477 E(NCS )=0.000 E(NOE )=22.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.446 E(kin)=7079.655 temperature=499.494 | | Etotal =-8964.101 grad(E)=35.024 E(BOND)=2220.298 E(ANGL)=1975.705 | | E(DIHE)=1519.426 E(IMPR)=222.829 E(VDW )=395.749 E(ELEC)=-15331.878 | | E(HARM)=0.000 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=20.122 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.537 E(kin)=39.197 temperature=2.765 | | Etotal =53.513 grad(E)=0.243 E(BOND)=30.578 E(ANGL)=27.777 | | E(DIHE)=7.926 E(IMPR)=11.163 E(VDW )=26.651 E(ELEC)=44.838 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1301.442 E(kin)=7096.116 temperature=500.656 | | Etotal =-8397.558 grad(E)=35.783 E(BOND)=2298.610 E(ANGL)=2006.527 | | E(DIHE)=1557.565 E(IMPR)=222.433 E(VDW )=420.118 E(ELEC)=-14942.364 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=479.900 E(kin)=51.169 temperature=3.610 | | Etotal =480.335 grad(E)=0.622 E(BOND)=73.428 E(ANGL)=40.782 | | E(DIHE)=59.590 E(IMPR)=18.287 E(VDW )=67.415 E(ELEC)=355.926 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1829.472 E(kin)=7006.108 temperature=494.306 | | Etotal =-8835.580 grad(E)=35.479 E(BOND)=2282.716 E(ANGL)=2021.425 | | E(DIHE)=1491.957 E(IMPR)=222.255 E(VDW )=380.258 E(ELEC)=-15267.934 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=18.778 | | 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)=-1901.327 E(kin)=7083.789 temperature=499.786 | | Etotal =-8985.116 grad(E)=34.960 E(BOND)=2212.466 E(ANGL)=1976.617 | | E(DIHE)=1491.823 E(IMPR)=219.881 E(VDW )=339.424 E(ELEC)=-15262.172 | | E(HARM)=0.000 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=20.372 | | 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)=51.989 E(kin)=62.151 temperature=4.385 | | Etotal =81.458 grad(E)=0.441 E(BOND)=39.113 E(ANGL)=26.961 | | E(DIHE)=9.672 E(IMPR)=8.154 E(VDW )=48.632 E(ELEC)=16.793 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=4.566 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1334.769 E(kin)=7095.431 temperature=500.608 | | Etotal =-8430.200 grad(E)=35.737 E(BOND)=2293.824 E(ANGL)=2004.865 | | E(DIHE)=1553.913 E(IMPR)=222.291 E(VDW )=415.635 E(ELEC)=-14960.131 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=24.659 | | 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 900 steps ----------------------- | E(kin)+E(total)=486.355 E(kin)=51.917 temperature=3.663 | | Etotal =486.195 grad(E)=0.642 E(BOND)=74.609 E(ANGL)=40.720 | | E(DIHE)=59.881 E(IMPR)=17.885 E(VDW )=69.032 E(ELEC)=353.592 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=6.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1812.411 E(kin)=7154.245 temperature=504.757 | | Etotal =-8966.657 grad(E)=34.968 E(BOND)=2166.854 E(ANGL)=1986.035 | | E(DIHE)=1506.545 E(IMPR)=218.083 E(VDW )=266.684 E(ELEC)=-15146.658 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=24.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.532 E(kin)=7087.398 temperature=500.041 | | Etotal =-8922.930 grad(E)=35.018 E(BOND)=2216.229 E(ANGL)=1995.898 | | E(DIHE)=1500.392 E(IMPR)=223.362 E(VDW )=339.391 E(ELEC)=-15240.062 | | E(HARM)=0.000 E(CDIH)=15.790 E(NCS )=0.000 E(NOE )=26.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.316 E(kin)=47.619 temperature=3.360 | | Etotal =51.273 grad(E)=0.253 E(BOND)=29.874 E(ANGL)=34.752 | | E(DIHE)=10.398 E(IMPR)=10.272 E(VDW )=28.861 E(ELEC)=32.205 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1361.125 E(kin)=7095.008 temperature=500.578 | | Etotal =-8456.134 grad(E)=35.700 E(BOND)=2289.740 E(ANGL)=2004.393 | | E(DIHE)=1551.096 E(IMPR)=222.347 E(VDW )=411.622 E(ELEC)=-14974.864 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=24.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=486.451 E(kin)=51.731 temperature=3.650 | | Etotal =485.992 grad(E)=0.647 E(BOND)=74.971 E(ANGL)=40.477 | | E(DIHE)=59.544 E(IMPR)=17.568 E(VDW )=69.629 E(ELEC)=349.869 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=6.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1884.128 E(kin)=7052.534 temperature=497.581 | | Etotal =-8936.662 grad(E)=34.983 E(BOND)=2183.808 E(ANGL)=2007.643 | | E(DIHE)=1499.966 E(IMPR)=239.474 E(VDW )=295.579 E(ELEC)=-15200.544 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=26.277 | | 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)=-1858.866 E(kin)=7093.114 temperature=500.444 | | Etotal =-8951.979 grad(E)=35.017 E(BOND)=2219.140 E(ANGL)=1978.505 | | E(DIHE)=1506.324 E(IMPR)=231.710 E(VDW )=245.459 E(ELEC)=-15170.515 | | E(HARM)=0.000 E(CDIH)=15.153 E(NCS )=0.000 E(NOE )=22.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.659 E(kin)=37.392 temperature=2.638 | | Etotal =40.311 grad(E)=0.187 E(BOND)=36.698 E(ANGL)=29.150 | | E(DIHE)=7.095 E(IMPR)=6.687 E(VDW )=17.811 E(ELEC)=30.457 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=2.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1386.012 E(kin)=7094.914 temperature=500.571 | | Etotal =-8480.926 grad(E)=35.665 E(BOND)=2286.210 E(ANGL)=2003.099 | | E(DIHE)=1548.857 E(IMPR)=222.815 E(VDW )=403.314 E(ELEC)=-14984.647 | | E(HARM)=0.000 E(CDIH)=14.817 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=486.414 E(kin)=51.111 temperature=3.606 | | Etotal =485.941 grad(E)=0.650 E(BOND)=75.125 E(ANGL)=40.383 | | E(DIHE)=58.872 E(IMPR)=17.310 E(VDW )=77.027 E(ELEC)=343.734 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=6.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1943.177 E(kin)=7195.691 temperature=507.681 | | Etotal =-9138.868 grad(E)=34.671 E(BOND)=2133.087 E(ANGL)=2056.564 | | E(DIHE)=1495.622 E(IMPR)=236.602 E(VDW )=242.739 E(ELEC)=-15340.689 | | E(HARM)=0.000 E(CDIH)=10.741 E(NCS )=0.000 E(NOE )=26.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.026 E(kin)=7097.131 temperature=500.727 | | Etotal =-8976.157 grad(E)=35.075 E(BOND)=2212.295 E(ANGL)=2009.750 | | E(DIHE)=1486.020 E(IMPR)=237.281 E(VDW )=289.126 E(ELEC)=-15253.990 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=28.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.478 E(kin)=45.884 temperature=3.237 | | Etotal =62.504 grad(E)=0.258 E(BOND)=39.070 E(ANGL)=32.657 | | E(DIHE)=10.614 E(IMPR)=5.781 E(VDW )=21.349 E(ELEC)=51.763 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=5.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1409.489 E(kin)=7095.019 temperature=500.578 | | Etotal =-8504.508 grad(E)=35.637 E(BOND)=2282.690 E(ANGL)=2003.416 | | E(DIHE)=1545.865 E(IMPR)=223.504 E(VDW )=397.876 E(ELEC)=-14997.473 | | E(HARM)=0.000 E(CDIH)=14.801 E(NCS )=0.000 E(NOE )=24.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=486.229 E(kin)=50.877 temperature=3.590 | | Etotal =486.007 grad(E)=0.649 E(BOND)=75.468 E(ANGL)=40.074 | | E(DIHE)=59.037 E(IMPR)=17.217 E(VDW )=79.143 E(ELEC)=340.506 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=6.073 | | 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 567743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1988.286 E(kin)=7094.984 temperature=500.576 | | Etotal =-9083.270 grad(E)=34.903 E(BOND)=2239.834 E(ANGL)=1964.890 | | E(DIHE)=1487.345 E(IMPR)=207.860 E(VDW )=201.475 E(ELEC)=-15220.815 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=18.700 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.034 E(kin)=7091.264 temperature=500.314 | | Etotal =-9080.298 grad(E)=35.007 E(BOND)=2204.932 E(ANGL)=1998.019 | | E(DIHE)=1495.632 E(IMPR)=215.467 E(VDW )=242.024 E(ELEC)=-15272.877 | | E(HARM)=0.000 E(CDIH)=15.067 E(NCS )=0.000 E(NOE )=21.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.451 E(kin)=50.205 temperature=3.542 | | Etotal =50.094 grad(E)=0.230 E(BOND)=36.780 E(ANGL)=33.493 | | E(DIHE)=9.346 E(IMPR)=7.387 E(VDW )=35.376 E(ELEC)=59.193 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1435.832 E(kin)=7094.848 temperature=500.566 | | Etotal =-8530.681 grad(E)=35.609 E(BOND)=2279.156 E(ANGL)=2003.170 | | E(DIHE)=1543.582 E(IMPR)=223.139 E(VDW )=390.792 E(ELEC)=-15009.991 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=24.659 | | 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 1100 steps ----------------------- | E(kin)+E(total)=490.178 E(kin)=50.852 temperature=3.588 | | Etotal =489.862 grad(E)=0.649 E(BOND)=75.897 E(ANGL)=39.814 | | E(DIHE)=58.655 E(IMPR)=16.978 E(VDW )=84.201 E(ELEC)=337.823 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=6.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1865.605 E(kin)=7128.073 temperature=502.911 | | Etotal =-8993.678 grad(E)=34.953 E(BOND)=2249.591 E(ANGL)=1950.082 | | E(DIHE)=1502.899 E(IMPR)=228.038 E(VDW )=326.418 E(ELEC)=-15294.008 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=33.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.724 E(kin)=7072.133 temperature=498.964 | | Etotal =-8935.857 grad(E)=35.181 E(BOND)=2221.737 E(ANGL)=1974.746 | | E(DIHE)=1496.597 E(IMPR)=223.751 E(VDW )=298.901 E(ELEC)=-15187.302 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=20.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.773 E(kin)=48.563 temperature=3.426 | | Etotal =68.105 grad(E)=0.311 E(BOND)=41.466 E(ANGL)=26.695 | | E(DIHE)=5.715 E(IMPR)=5.966 E(VDW )=50.449 E(ELEC)=47.323 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=5.246 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1454.436 E(kin)=7093.861 temperature=500.497 | | Etotal =-8548.297 grad(E)=35.590 E(BOND)=2276.659 E(ANGL)=2001.934 | | E(DIHE)=1541.539 E(IMPR)=223.165 E(VDW )=386.797 E(ELEC)=-15017.700 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=24.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=487.491 E(kin)=50.966 temperature=3.596 | | Etotal =486.375 grad(E)=0.644 E(BOND)=75.643 E(ANGL)=39.760 | | E(DIHE)=58.172 E(IMPR)=16.652 E(VDW )=85.108 E(ELEC)=332.516 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1976.910 E(kin)=7061.713 temperature=498.229 | | Etotal =-9038.623 grad(E)=34.814 E(BOND)=2288.000 E(ANGL)=1937.219 | | E(DIHE)=1483.399 E(IMPR)=228.447 E(VDW )=228.810 E(ELEC)=-15240.379 | | E(HARM)=0.000 E(CDIH)=16.440 E(NCS )=0.000 E(NOE )=19.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.028 E(kin)=7098.576 temperature=500.829 | | Etotal =-9030.604 grad(E)=35.041 E(BOND)=2220.238 E(ANGL)=1959.311 | | E(DIHE)=1504.300 E(IMPR)=228.831 E(VDW )=300.996 E(ELEC)=-15283.137 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=26.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.429 E(kin)=43.855 temperature=3.094 | | Etotal =57.284 grad(E)=0.271 E(BOND)=33.422 E(ANGL)=28.549 | | E(DIHE)=10.779 E(IMPR)=4.309 E(VDW )=26.948 E(ELEC)=38.466 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=5.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1474.336 E(kin)=7094.057 temperature=500.511 | | Etotal =-8568.393 grad(E)=35.567 E(BOND)=2274.308 E(ANGL)=2000.159 | | E(DIHE)=1539.987 E(IMPR)=223.402 E(VDW )=383.222 E(ELEC)=-15028.760 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=24.555 | | 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 1200 steps ----------------------- | E(kin)+E(total)=486.761 E(kin)=50.698 temperature=3.577 | | Etotal =485.931 grad(E)=0.643 E(BOND)=75.213 E(ANGL)=40.268 | | E(DIHE)=57.474 E(IMPR)=16.364 E(VDW )=85.239 E(ELEC)=329.902 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1914.840 E(kin)=7067.726 temperature=498.653 | | Etotal =-8982.566 grad(E)=35.105 E(BOND)=2233.520 E(ANGL)=1996.978 | | E(DIHE)=1485.862 E(IMPR)=217.125 E(VDW )=280.489 E(ELEC)=-15240.170 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=25.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.048 E(kin)=7080.071 temperature=499.524 | | Etotal =-9037.119 grad(E)=35.059 E(BOND)=2217.156 E(ANGL)=1995.276 | | E(DIHE)=1489.853 E(IMPR)=218.138 E(VDW )=214.197 E(ELEC)=-15213.152 | | E(HARM)=0.000 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=24.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.307 E(kin)=42.583 temperature=3.004 | | Etotal =52.681 grad(E)=0.196 E(BOND)=42.797 E(ANGL)=33.183 | | E(DIHE)=5.593 E(IMPR)=4.494 E(VDW )=33.034 E(ELEC)=42.810 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1493.644 E(kin)=7093.498 temperature=500.471 | | Etotal =-8587.142 grad(E)=35.547 E(BOND)=2272.022 E(ANGL)=1999.963 | | E(DIHE)=1537.982 E(IMPR)=223.191 E(VDW )=376.461 E(ELEC)=-15036.136 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=24.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=486.259 E(kin)=50.473 temperature=3.561 | | Etotal =485.007 grad(E)=0.639 E(BOND)=75.030 E(ANGL)=40.020 | | E(DIHE)=57.174 E(IMPR)=16.091 E(VDW )=90.088 E(ELEC)=325.362 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1775.343 E(kin)=7055.258 temperature=497.773 | | Etotal =-8830.601 grad(E)=35.408 E(BOND)=2245.120 E(ANGL)=2013.862 | | E(DIHE)=1486.225 E(IMPR)=228.494 E(VDW )=226.385 E(ELEC)=-15081.865 | | E(HARM)=0.000 E(CDIH)=24.459 E(NCS )=0.000 E(NOE )=26.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1862.033 E(kin)=7069.937 temperature=498.809 | | Etotal =-8931.969 grad(E)=35.202 E(BOND)=2229.269 E(ANGL)=1974.440 | | E(DIHE)=1482.877 E(IMPR)=230.254 E(VDW )=224.727 E(ELEC)=-15120.615 | | E(HARM)=0.000 E(CDIH)=17.345 E(NCS )=0.000 E(NOE )=29.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.289 E(kin)=36.183 temperature=2.553 | | Etotal =61.325 grad(E)=0.186 E(BOND)=33.688 E(ANGL)=24.294 | | E(DIHE)=6.129 E(IMPR)=7.323 E(VDW )=37.611 E(ELEC)=57.669 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1507.813 E(kin)=7092.592 temperature=500.407 | | Etotal =-8600.405 grad(E)=35.534 E(BOND)=2270.378 E(ANGL)=1998.982 | | E(DIHE)=1535.862 E(IMPR)=223.463 E(VDW )=370.625 E(ELEC)=-15039.385 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=24.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=482.132 E(kin)=50.204 temperature=3.542 | | Etotal =480.340 grad(E)=0.631 E(BOND)=74.325 E(ANGL)=39.834 | | E(DIHE)=57.069 E(IMPR)=15.902 E(VDW )=93.325 E(ELEC)=319.658 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=6.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1830.871 E(kin)=7090.514 temperature=500.261 | | Etotal =-8921.385 grad(E)=35.084 E(BOND)=2174.494 E(ANGL)=1965.065 | | E(DIHE)=1488.868 E(IMPR)=230.587 E(VDW )=255.088 E(ELEC)=-15070.341 | | E(HARM)=0.000 E(CDIH)=18.183 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.566 E(kin)=7094.018 temperature=500.508 | | Etotal =-8912.584 grad(E)=35.215 E(BOND)=2231.955 E(ANGL)=1980.816 | | E(DIHE)=1489.042 E(IMPR)=229.616 E(VDW )=209.661 E(ELEC)=-15096.721 | | E(HARM)=0.000 E(CDIH)=16.688 E(NCS )=0.000 E(NOE )=26.359 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.720 E(kin)=41.868 temperature=2.954 | | Etotal =46.635 grad(E)=0.267 E(BOND)=47.643 E(ANGL)=39.560 | | E(DIHE)=7.987 E(IMPR)=6.269 E(VDW )=19.849 E(ELEC)=27.474 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=8.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1519.322 E(kin)=7092.645 temperature=500.411 | | Etotal =-8611.967 grad(E)=35.522 E(BOND)=2268.955 E(ANGL)=1998.309 | | E(DIHE)=1534.128 E(IMPR)=223.691 E(VDW )=364.663 E(ELEC)=-15041.508 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=24.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=476.780 E(kin)=49.921 temperature=3.522 | | Etotal =475.118 grad(E)=0.624 E(BOND)=73.867 E(ANGL)=39.972 | | E(DIHE)=56.717 E(IMPR)=15.695 E(VDW )=96.569 E(ELEC)=313.913 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=6.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1792.588 E(kin)=7112.712 temperature=501.827 | | Etotal =-8905.300 grad(E)=35.309 E(BOND)=2284.107 E(ANGL)=1976.124 | | E(DIHE)=1515.648 E(IMPR)=221.134 E(VDW )=209.504 E(ELEC)=-15144.917 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.635 E(kin)=7084.098 temperature=499.808 | | Etotal =-8844.733 grad(E)=35.221 E(BOND)=2237.353 E(ANGL)=2007.736 | | E(DIHE)=1501.942 E(IMPR)=233.646 E(VDW )=241.764 E(ELEC)=-15112.094 | | E(HARM)=0.000 E(CDIH)=17.058 E(NCS )=0.000 E(NOE )=27.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.490 E(kin)=47.631 temperature=3.361 | | Etotal =52.926 grad(E)=0.189 E(BOND)=31.705 E(ANGL)=29.617 | | E(DIHE)=10.323 E(IMPR)=8.682 E(VDW )=29.554 E(ELEC)=77.262 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=5.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1527.941 E(kin)=7092.339 temperature=500.389 | | Etotal =-8620.280 grad(E)=35.511 E(BOND)=2267.826 E(ANGL)=1998.645 | | E(DIHE)=1532.979 E(IMPR)=224.046 E(VDW )=360.274 E(ELEC)=-15044.029 | | E(HARM)=0.000 E(CDIH)=15.047 E(NCS )=0.000 E(NOE )=24.932 | | 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 1400 steps ----------------------- | E(kin)+E(total)=470.379 E(kin)=49.866 temperature=3.518 | | Etotal =468.659 grad(E)=0.616 E(BOND)=73.019 E(ANGL)=39.687 | | E(DIHE)=56.048 E(IMPR)=15.609 E(VDW )=97.693 E(ELEC)=308.880 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=6.198 | | 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 557753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1752.205 E(kin)=7105.215 temperature=501.298 | | Etotal =-8857.420 grad(E)=34.813 E(BOND)=2240.621 E(ANGL)=1929.018 | | E(DIHE)=1509.750 E(IMPR)=225.373 E(VDW )=263.137 E(ELEC)=-15067.540 | | E(HARM)=0.000 E(CDIH)=17.737 E(NCS )=0.000 E(NOE )=24.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.276 E(kin)=7080.225 temperature=499.535 | | Etotal =-8836.501 grad(E)=35.134 E(BOND)=2230.622 E(ANGL)=1965.359 | | E(DIHE)=1503.699 E(IMPR)=219.626 E(VDW )=232.527 E(ELEC)=-15026.793 | | E(HARM)=0.000 E(CDIH)=15.244 E(NCS )=0.000 E(NOE )=23.214 | | 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)=44.936 E(kin)=39.509 temperature=2.787 | | Etotal =54.189 grad(E)=0.181 E(BOND)=38.329 E(ANGL)=25.652 | | E(DIHE)=8.056 E(IMPR)=8.210 E(VDW )=20.872 E(ELEC)=42.101 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1535.814 E(kin)=7091.922 temperature=500.360 | | Etotal =-8627.736 grad(E)=35.498 E(BOND)=2266.543 E(ANGL)=1997.498 | | E(DIHE)=1531.969 E(IMPR)=223.894 E(VDW )=355.869 E(ELEC)=-15043.435 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=24.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=464.147 E(kin)=49.594 temperature=3.499 | | Etotal =462.304 grad(E)=0.610 E(BOND)=72.420 E(ANGL)=39.753 | | E(DIHE)=55.352 E(IMPR)=15.434 E(VDW )=98.859 E(ELEC)=303.625 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=6.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1673.218 E(kin)=7078.750 temperature=499.431 | | Etotal =-8751.968 grad(E)=34.797 E(BOND)=2243.825 E(ANGL)=2013.481 | | E(DIHE)=1470.638 E(IMPR)=238.299 E(VDW )=226.376 E(ELEC)=-14985.025 | | E(HARM)=0.000 E(CDIH)=11.459 E(NCS )=0.000 E(NOE )=28.980 | | 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)=-1697.385 E(kin)=7076.637 temperature=499.282 | | Etotal =-8774.022 grad(E)=35.142 E(BOND)=2226.206 E(ANGL)=1985.195 | | E(DIHE)=1491.578 E(IMPR)=220.566 E(VDW )=246.553 E(ELEC)=-14975.903 | | E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=21.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.251 E(kin)=43.830 temperature=3.092 | | Etotal =59.381 grad(E)=0.272 E(BOND)=39.844 E(ANGL)=34.747 | | E(DIHE)=13.515 E(IMPR)=9.107 E(VDW )=17.863 E(ELEC)=53.211 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=3.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1541.200 E(kin)=7091.412 temperature=500.324 | | Etotal =-8632.612 grad(E)=35.486 E(BOND)=2265.199 E(ANGL)=1997.088 | | E(DIHE)=1530.623 E(IMPR)=223.783 E(VDW )=352.225 E(ELEC)=-15041.184 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=24.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=457.344 E(kin)=49.489 temperature=3.492 | | Etotal =455.421 grad(E)=0.606 E(BOND)=71.938 E(ANGL)=39.658 | | E(DIHE)=54.958 E(IMPR)=15.277 E(VDW )=99.212 E(ELEC)=298.926 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1614.318 E(kin)=7031.897 temperature=496.125 | | Etotal =-8646.215 grad(E)=35.162 E(BOND)=2230.501 E(ANGL)=2068.660 | | E(DIHE)=1476.133 E(IMPR)=255.109 E(VDW )=173.066 E(ELEC)=-14894.780 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=30.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.375 E(kin)=7077.994 temperature=499.377 | | Etotal =-8755.369 grad(E)=35.204 E(BOND)=2227.785 E(ANGL)=2018.002 | | E(DIHE)=1466.999 E(IMPR)=232.343 E(VDW )=241.421 E(ELEC)=-14983.449 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=28.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.431 E(kin)=46.770 temperature=3.300 | | Etotal =59.727 grad(E)=0.206 E(BOND)=40.980 E(ANGL)=36.032 | | E(DIHE)=5.842 E(IMPR)=8.650 E(VDW )=36.847 E(ELEC)=46.877 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=3.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1545.593 E(kin)=7090.979 temperature=500.293 | | Etotal =-8636.572 grad(E)=35.477 E(BOND)=2263.992 E(ANGL)=1997.762 | | E(DIHE)=1528.570 E(IMPR)=224.059 E(VDW )=348.651 E(ELEC)=-15039.322 | | E(HARM)=0.000 E(CDIH)=14.848 E(NCS )=0.000 E(NOE )=24.868 | | 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 1550 steps ----------------------- | E(kin)+E(total)=450.585 E(kin)=49.461 temperature=3.490 | | Etotal =448.668 grad(E)=0.599 E(BOND)=71.457 E(ANGL)=39.719 | | E(DIHE)=55.231 E(IMPR)=15.184 E(VDW )=99.763 E(ELEC)=294.362 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1759.639 E(kin)=7160.048 temperature=505.167 | | Etotal =-8919.687 grad(E)=34.456 E(BOND)=2193.441 E(ANGL)=1919.078 | | E(DIHE)=1479.490 E(IMPR)=237.998 E(VDW )=179.446 E(ELEC)=-14973.091 | | E(HARM)=0.000 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=29.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1633.948 E(kin)=7107.572 temperature=501.464 | | Etotal =-8741.520 grad(E)=35.193 E(BOND)=2227.571 E(ANGL)=2042.568 | | E(DIHE)=1478.952 E(IMPR)=246.470 E(VDW )=169.217 E(ELEC)=-14949.086 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=26.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.205 E(kin)=52.478 temperature=3.703 | | Etotal =96.291 grad(E)=0.351 E(BOND)=40.935 E(ANGL)=49.638 | | E(DIHE)=10.099 E(IMPR)=9.410 E(VDW )=20.372 E(ELEC)=89.312 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1548.354 E(kin)=7091.498 temperature=500.330 | | Etotal =-8639.852 grad(E)=35.468 E(BOND)=2262.854 E(ANGL)=1999.162 | | E(DIHE)=1527.020 E(IMPR)=224.759 E(VDW )=343.043 E(ELEC)=-15036.502 | | E(HARM)=0.000 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=443.934 E(kin)=49.642 temperature=3.502 | | Etotal =442.307 grad(E)=0.595 E(BOND)=70.986 E(ANGL)=40.817 | | E(DIHE)=55.071 E(IMPR)=15.535 E(VDW )=103.098 E(ELEC)=290.581 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=5.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1610.092 E(kin)=7097.439 temperature=500.749 | | Etotal =-8707.531 grad(E)=34.888 E(BOND)=2168.659 E(ANGL)=2039.344 | | E(DIHE)=1514.045 E(IMPR)=241.070 E(VDW )=133.459 E(ELEC)=-14842.510 | | E(HARM)=0.000 E(CDIH)=18.513 E(NCS )=0.000 E(NOE )=19.889 | | 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)=-1669.710 E(kin)=7066.778 temperature=498.586 | | Etotal =-8736.489 grad(E)=35.210 E(BOND)=2229.416 E(ANGL)=2006.543 | | E(DIHE)=1486.947 E(IMPR)=237.560 E(VDW )=151.520 E(ELEC)=-14891.963 | | E(HARM)=0.000 E(CDIH)=15.799 E(NCS )=0.000 E(NOE )=27.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.253 E(kin)=47.666 temperature=3.363 | | Etotal =61.862 grad(E)=0.330 E(BOND)=38.583 E(ANGL)=41.099 | | E(DIHE)=10.903 E(IMPR)=12.911 E(VDW )=18.943 E(ELEC)=49.099 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=6.966 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1552.031 E(kin)=7090.749 temperature=500.277 | | Etotal =-8642.780 grad(E)=35.460 E(BOND)=2261.840 E(ANGL)=1999.386 | | E(DIHE)=1525.805 E(IMPR)=225.147 E(VDW )=337.240 E(ELEC)=-15032.122 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=24.995 | | 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 1650 steps ----------------------- | E(kin)+E(total)=437.728 E(kin)=49.764 temperature=3.511 | | Etotal =436.002 grad(E)=0.590 E(BOND)=70.458 E(ANGL)=40.845 | | E(DIHE)=54.697 E(IMPR)=15.617 E(VDW )=106.752 E(ELEC)=287.342 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=6.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1670.954 E(kin)=7132.841 temperature=503.247 | | Etotal =-8803.795 grad(E)=35.188 E(BOND)=2231.045 E(ANGL)=1973.258 | | E(DIHE)=1521.237 E(IMPR)=224.761 E(VDW )=160.164 E(ELEC)=-14960.540 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=29.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1637.236 E(kin)=7096.627 temperature=500.692 | | Etotal =-8733.863 grad(E)=35.279 E(BOND)=2231.441 E(ANGL)=2022.644 | | E(DIHE)=1518.387 E(IMPR)=227.898 E(VDW )=193.032 E(ELEC)=-14964.575 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=21.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.222 E(kin)=45.394 temperature=3.203 | | Etotal =49.509 grad(E)=0.264 E(BOND)=41.489 E(ANGL)=35.161 | | E(DIHE)=10.107 E(IMPR)=10.568 E(VDW )=29.424 E(ELEC)=34.990 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1554.537 E(kin)=7090.922 temperature=500.289 | | Etotal =-8645.459 grad(E)=35.455 E(BOND)=2260.946 E(ANGL)=2000.070 | | E(DIHE)=1525.587 E(IMPR)=225.228 E(VDW )=332.998 E(ELEC)=-15030.135 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=24.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=431.506 E(kin)=49.651 temperature=3.503 | | Etotal =429.902 grad(E)=0.584 E(BOND)=69.966 E(ANGL)=40.879 | | E(DIHE)=53.929 E(IMPR)=15.499 E(VDW )=108.073 E(ELEC)=283.378 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=6.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1715.475 E(kin)=7104.083 temperature=501.218 | | Etotal =-8819.558 grad(E)=35.263 E(BOND)=2209.611 E(ANGL)=1977.399 | | E(DIHE)=1502.692 E(IMPR)=234.142 E(VDW )=152.642 E(ELEC)=-14936.088 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=22.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1692.465 E(kin)=7091.927 temperature=500.360 | | Etotal =-8784.391 grad(E)=35.262 E(BOND)=2231.277 E(ANGL)=1997.083 | | E(DIHE)=1497.880 E(IMPR)=226.655 E(VDW )=189.620 E(ELEC)=-14966.356 | | E(HARM)=0.000 E(CDIH)=16.305 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.104 E(kin)=39.638 temperature=2.797 | | Etotal =41.728 grad(E)=0.254 E(BOND)=39.237 E(ANGL)=32.238 | | E(DIHE)=15.497 E(IMPR)=6.646 E(VDW )=30.287 E(ELEC)=32.539 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1558.478 E(kin)=7090.950 temperature=500.291 | | Etotal =-8649.428 grad(E)=35.450 E(BOND)=2260.099 E(ANGL)=1999.985 | | E(DIHE)=1524.796 E(IMPR)=225.269 E(VDW )=328.902 E(ELEC)=-15028.313 | | E(HARM)=0.000 E(CDIH)=14.999 E(NCS )=0.000 E(NOE )=24.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=425.927 E(kin)=49.393 temperature=3.485 | | Etotal =424.406 grad(E)=0.578 E(BOND)=69.454 E(ANGL)=40.661 | | E(DIHE)=53.417 E(IMPR)=15.319 E(VDW )=109.284 E(ELEC)=279.557 | | E(HARM)=0.000 E(CDIH)=4.547 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 | ------------------------------------------------------------------------------- NBONDS: found 554337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1704.291 E(kin)=7130.892 temperature=503.109 | | Etotal =-8835.183 grad(E)=34.747 E(BOND)=2185.765 E(ANGL)=1973.379 | | E(DIHE)=1477.835 E(IMPR)=216.294 E(VDW )=258.533 E(ELEC)=-14989.479 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.810 E(kin)=7085.120 temperature=499.880 | | Etotal =-8775.930 grad(E)=35.251 E(BOND)=2232.579 E(ANGL)=2000.902 | | E(DIHE)=1494.335 E(IMPR)=222.474 E(VDW )=207.898 E(ELEC)=-14971.834 | | E(HARM)=0.000 E(CDIH)=12.631 E(NCS )=0.000 E(NOE )=25.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.027 E(kin)=42.583 temperature=3.004 | | Etotal =50.016 grad(E)=0.231 E(BOND)=37.232 E(ANGL)=29.871 | | E(DIHE)=11.433 E(IMPR)=8.344 E(VDW )=35.196 E(ELEC)=52.104 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1562.154 E(kin)=7090.788 temperature=500.280 | | Etotal =-8652.942 grad(E)=35.444 E(BOND)=2259.334 E(ANGL)=2000.010 | | E(DIHE)=1523.950 E(IMPR)=225.191 E(VDW )=325.540 E(ELEC)=-15026.744 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=24.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=420.569 E(kin)=49.226 temperature=3.473 | | Etotal =419.069 grad(E)=0.572 E(BOND)=68.912 E(ANGL)=40.400 | | E(DIHE)=52.941 E(IMPR)=15.175 E(VDW )=109.732 E(ELEC)=275.940 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=5.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1759.168 E(kin)=7120.505 temperature=502.377 | | Etotal =-8879.673 grad(E)=34.800 E(BOND)=2160.432 E(ANGL)=2055.952 | | E(DIHE)=1495.766 E(IMPR)=233.897 E(VDW )=250.829 E(ELEC)=-15107.117 | | E(HARM)=0.000 E(CDIH)=6.991 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1731.636 E(kin)=7093.780 temperature=500.491 | | Etotal =-8825.416 grad(E)=35.167 E(BOND)=2221.558 E(ANGL)=1992.134 | | E(DIHE)=1496.887 E(IMPR)=226.915 E(VDW )=204.438 E(ELEC)=-15005.249 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.986 E(kin)=29.517 temperature=2.082 | | Etotal =38.579 grad(E)=0.209 E(BOND)=32.723 E(ANGL)=35.029 | | E(DIHE)=9.176 E(IMPR)=12.070 E(VDW )=41.798 E(ELEC)=59.865 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1566.735 E(kin)=7090.869 temperature=500.286 | | Etotal =-8657.604 grad(E)=35.437 E(BOND)=2258.313 E(ANGL)=1999.797 | | E(DIHE)=1523.218 E(IMPR)=225.238 E(VDW )=322.267 E(ELEC)=-15026.163 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=24.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=415.779 E(kin)=48.800 temperature=3.443 | | Etotal =414.361 grad(E)=0.567 E(BOND)=68.461 E(ANGL)=40.285 | | E(DIHE)=52.427 E(IMPR)=15.102 E(VDW )=110.220 E(ELEC)=272.385 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1776.434 E(kin)=7102.417 temperature=501.100 | | Etotal =-8878.851 grad(E)=35.620 E(BOND)=2195.639 E(ANGL)=2061.368 | | E(DIHE)=1498.487 E(IMPR)=204.724 E(VDW )=334.587 E(ELEC)=-15210.328 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=19.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.241 E(kin)=7090.437 temperature=500.255 | | Etotal =-8866.678 grad(E)=35.203 E(BOND)=2214.069 E(ANGL)=2005.581 | | E(DIHE)=1501.290 E(IMPR)=221.314 E(VDW )=247.686 E(ELEC)=-15097.894 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=26.648 | | 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)=19.703 E(kin)=36.853 temperature=2.600 | | Etotal =38.581 grad(E)=0.222 E(BOND)=32.279 E(ANGL)=31.836 | | E(DIHE)=4.301 E(IMPR)=9.449 E(VDW )=28.263 E(ELEC)=39.086 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=6.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1572.248 E(kin)=7090.858 temperature=500.285 | | Etotal =-8663.106 grad(E)=35.430 E(BOND)=2257.149 E(ANGL)=1999.950 | | E(DIHE)=1522.641 E(IMPR)=225.135 E(VDW )=320.305 E(ELEC)=-15028.051 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=24.903 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=411.653 E(kin)=48.524 temperature=3.424 | | Etotal =410.287 grad(E)=0.562 E(BOND)=68.126 E(ANGL)=40.096 | | E(DIHE)=51.856 E(IMPR)=14.994 E(VDW )=109.509 E(ELEC)=269.097 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1750.515 E(kin)=7090.962 temperature=500.292 | | Etotal =-8841.477 grad(E)=35.007 E(BOND)=2163.891 E(ANGL)=2030.922 | | E(DIHE)=1467.532 E(IMPR)=229.913 E(VDW )=269.887 E(ELEC)=-15038.826 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=26.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.989 E(kin)=7082.160 temperature=499.671 | | Etotal =-8893.148 grad(E)=35.128 E(BOND)=2210.408 E(ANGL)=2002.360 | | E(DIHE)=1480.631 E(IMPR)=220.933 E(VDW )=352.158 E(ELEC)=-15199.859 | | E(HARM)=0.000 E(CDIH)=13.972 E(NCS )=0.000 E(NOE )=26.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.929 E(kin)=31.531 temperature=2.225 | | Etotal =48.877 grad(E)=0.229 E(BOND)=31.154 E(ANGL)=30.037 | | E(DIHE)=14.775 E(IMPR)=6.699 E(VDW )=38.701 E(ELEC)=66.232 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1578.370 E(kin)=7090.635 temperature=500.269 | | Etotal =-8669.004 grad(E)=35.423 E(BOND)=2255.950 E(ANGL)=2000.011 | | E(DIHE)=1521.564 E(IMPR)=225.027 E(VDW )=321.122 E(ELEC)=-15032.456 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=408.124 E(kin)=48.183 temperature=3.399 | | Etotal =406.697 grad(E)=0.558 E(BOND)=67.835 E(ANGL)=39.871 | | E(DIHE)=51.670 E(IMPR)=14.854 E(VDW )=108.391 E(ELEC)=267.220 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=5.953 | | 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 558939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1771.651 E(kin)=6994.905 temperature=493.515 | | Etotal =-8766.556 grad(E)=35.230 E(BOND)=2248.449 E(ANGL)=1981.113 | | E(DIHE)=1500.416 E(IMPR)=248.823 E(VDW )=214.496 E(ELEC)=-14997.829 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=25.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.639 E(kin)=7086.802 temperature=499.999 | | Etotal =-8832.441 grad(E)=35.213 E(BOND)=2220.778 E(ANGL)=1996.931 | | E(DIHE)=1475.463 E(IMPR)=231.789 E(VDW )=212.162 E(ELEC)=-15007.490 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=24.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.257 E(kin)=52.746 temperature=3.721 | | Etotal =65.301 grad(E)=0.291 E(BOND)=32.503 E(ANGL)=33.386 | | E(DIHE)=8.774 E(IMPR)=8.136 E(VDW )=27.310 E(ELEC)=25.599 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1582.551 E(kin)=7090.539 temperature=500.262 | | Etotal =-8673.090 grad(E)=35.417 E(BOND)=2255.071 E(ANGL)=1999.934 | | E(DIHE)=1520.411 E(IMPR)=225.196 E(VDW )=318.398 E(ELEC)=-15031.832 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=24.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=403.896 E(kin)=48.306 temperature=3.408 | | Etotal =402.524 grad(E)=0.554 E(BOND)=67.403 E(ANGL)=39.725 | | E(DIHE)=51.544 E(IMPR)=14.762 E(VDW )=108.457 E(ELEC)=263.918 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.02443 -0.01905 0.01137 ang. mom. [amu A/ps] : 113238.52004 81614.12051 42218.80310 kin. ener. [Kcal/mol] : 0.30943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 559351 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)=-497.122 E(kin)=7155.012 temperature=504.811 | | Etotal =-7652.135 grad(E)=34.725 E(BOND)=2204.899 E(ANGL)=2039.278 | | E(DIHE)=2500.694 E(IMPR)=348.352 E(VDW )=214.496 E(ELEC)=-14997.829 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=25.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-725.310 E(kin)=7096.813 temperature=500.705 | | Etotal =-7822.123 grad(E)=35.904 E(BOND)=2354.173 E(ANGL)=1962.055 | | E(DIHE)=2333.944 E(IMPR)=265.974 E(VDW )=195.795 E(ELEC)=-14982.330 | | E(HARM)=0.000 E(CDIH)=23.278 E(NCS )=0.000 E(NOE )=24.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-598.790 E(kin)=7117.712 temperature=502.180 | | Etotal =-7716.502 grad(E)=35.850 E(BOND)=2306.187 E(ANGL)=2051.380 | | E(DIHE)=2374.551 E(IMPR)=287.416 E(VDW )=220.750 E(ELEC)=-14995.435 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=25.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.080 E(kin)=72.584 temperature=5.121 | | Etotal =129.903 grad(E)=0.567 E(BOND)=38.283 E(ANGL)=58.409 | | E(DIHE)=47.051 E(IMPR)=21.551 E(VDW )=26.848 E(ELEC)=21.760 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=4.606 | | 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 559032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-735.453 E(kin)=7060.467 temperature=498.141 | | Etotal =-7795.919 grad(E)=35.721 E(BOND)=2337.991 E(ANGL)=2046.001 | | E(DIHE)=2346.792 E(IMPR)=265.841 E(VDW )=202.188 E(ELEC)=-15034.060 | | E(HARM)=0.000 E(CDIH)=16.683 E(NCS )=0.000 E(NOE )=22.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-753.971 E(kin)=7085.811 temperature=499.929 | | Etotal =-7839.782 grad(E)=35.717 E(BOND)=2289.278 E(ANGL)=2019.698 | | E(DIHE)=2348.714 E(IMPR)=271.700 E(VDW )=202.619 E(ELEC)=-15014.624 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=26.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.966 E(kin)=62.317 temperature=4.397 | | Etotal =69.623 grad(E)=0.607 E(BOND)=47.937 E(ANGL)=47.537 | | E(DIHE)=12.485 E(IMPR)=8.663 E(VDW )=19.246 E(ELEC)=47.172 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-676.380 E(kin)=7101.761 temperature=501.054 | | Etotal =-7778.142 grad(E)=35.784 E(BOND)=2297.732 E(ANGL)=2035.539 | | E(DIHE)=2361.633 E(IMPR)=279.558 E(VDW )=211.685 E(ELEC)=-15005.029 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=26.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.520 E(kin)=69.500 temperature=4.903 | | Etotal =121.081 grad(E)=0.591 E(BOND)=44.196 E(ANGL)=55.557 | | E(DIHE)=36.766 E(IMPR)=18.207 E(VDW )=25.056 E(ELEC)=37.966 | | E(HARM)=0.000 E(CDIH)=4.992 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 559122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1014.814 E(kin)=6946.219 temperature=490.080 | | Etotal =-7961.032 grad(E)=36.137 E(BOND)=2304.666 E(ANGL)=2030.425 | | E(DIHE)=2291.414 E(IMPR)=262.017 E(VDW )=304.990 E(ELEC)=-15197.949 | | E(HARM)=0.000 E(CDIH)=19.512 E(NCS )=0.000 E(NOE )=23.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-874.777 E(kin)=7121.053 temperature=502.415 | | Etotal =-7995.830 grad(E)=35.533 E(BOND)=2278.739 E(ANGL)=2008.735 | | E(DIHE)=2323.499 E(IMPR)=262.175 E(VDW )=272.547 E(ELEC)=-15182.596 | | E(HARM)=0.000 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=26.435 | | 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 50 steps ----------------------- | E(kin)+E(total)=91.871 E(kin)=56.362 temperature=3.977 | | Etotal =100.990 grad(E)=0.451 E(BOND)=36.591 E(ANGL)=55.991 | | E(DIHE)=16.834 E(IMPR)=7.919 E(VDW )=52.110 E(ELEC)=80.428 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=3.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-742.512 E(kin)=7108.192 temperature=501.508 | | Etotal =-7850.704 grad(E)=35.700 E(BOND)=2291.401 E(ANGL)=2026.604 | | E(DIHE)=2348.922 E(IMPR)=273.764 E(VDW )=231.972 E(ELEC)=-15064.218 | | E(HARM)=0.000 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.846 E(kin)=66.044 temperature=4.660 | | Etotal =153.961 grad(E)=0.561 E(BOND)=42.763 E(ANGL)=57.117 | | E(DIHE)=36.315 E(IMPR)=17.580 E(VDW )=46.334 E(ELEC)=100.617 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-970.159 E(kin)=7112.754 temperature=501.830 | | Etotal =-8082.913 grad(E)=35.497 E(BOND)=2246.235 E(ANGL)=2011.588 | | E(DIHE)=2290.669 E(IMPR)=242.818 E(VDW )=242.020 E(ELEC)=-15151.389 | | E(HARM)=0.000 E(CDIH)=9.730 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)=-885.315 E(kin)=7084.982 temperature=499.870 | | Etotal =-7970.296 grad(E)=35.504 E(BOND)=2270.070 E(ANGL)=2005.712 | | E(DIHE)=2309.931 E(IMPR)=262.090 E(VDW )=256.079 E(ELEC)=-15112.494 | | E(HARM)=0.000 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=24.386 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.964 E(kin)=59.551 temperature=4.202 | | Etotal =71.512 grad(E)=0.224 E(BOND)=39.159 E(ANGL)=45.542 | | E(DIHE)=12.590 E(IMPR)=10.434 E(VDW )=20.697 E(ELEC)=28.152 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-778.213 E(kin)=7102.389 temperature=501.098 | | Etotal =-7880.602 grad(E)=35.651 E(BOND)=2286.068 E(ANGL)=2021.381 | | E(DIHE)=2339.174 E(IMPR)=270.845 E(VDW )=237.999 E(ELEC)=-15076.287 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=25.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.633 E(kin)=65.260 temperature=4.604 | | Etotal =147.439 grad(E)=0.506 E(BOND)=42.897 E(ANGL)=55.201 | | E(DIHE)=36.246 E(IMPR)=16.869 E(VDW )=42.734 E(ELEC)=90.708 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=4.814 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.03054 0.08049 -0.04875 ang. mom. [amu A/ps] : -36017.65517 41809.04089 1557.80813 kin. ener. [Kcal/mol] : 2.78089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-1346.980 E(kin)=6623.221 temperature=467.291 | | Etotal =-7970.201 grad(E)=34.995 E(BOND)=2203.865 E(ANGL)=2069.544 | | E(DIHE)=2290.669 E(IMPR)=339.945 E(VDW )=242.020 E(ELEC)=-15151.389 | | E(HARM)=0.000 E(CDIH)=9.730 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 | ------------------------------------------------------------------------------- NBONDS: found 559520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1405.405 E(kin)=6864.739 temperature=484.331 | | Etotal =-8270.144 grad(E)=34.537 E(BOND)=2138.108 E(ANGL)=1927.074 | | E(DIHE)=2317.405 E(IMPR)=321.586 E(VDW )=218.410 E(ELEC)=-15226.134 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1362.104 E(kin)=6744.054 temperature=475.817 | | Etotal =-8106.158 grad(E)=35.073 E(BOND)=2206.885 E(ANGL)=1959.246 | | E(DIHE)=2305.001 E(IMPR)=323.642 E(VDW )=251.055 E(ELEC)=-15185.818 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=20.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.603 E(kin)=46.603 temperature=3.288 | | Etotal =54.896 grad(E)=0.260 E(BOND)=40.122 E(ANGL)=37.885 | | E(DIHE)=8.213 E(IMPR)=8.105 E(VDW )=13.884 E(ELEC)=30.542 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=4.330 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1463.044 E(kin)=6750.731 temperature=476.288 | | Etotal =-8213.775 grad(E)=34.891 E(BOND)=2198.401 E(ANGL)=1810.542 | | E(DIHE)=2343.466 E(IMPR)=305.183 E(VDW )=173.457 E(ELEC)=-15082.789 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1455.541 E(kin)=6738.162 temperature=475.401 | | Etotal =-8193.702 grad(E)=34.974 E(BOND)=2198.863 E(ANGL)=1922.758 | | E(DIHE)=2325.260 E(IMPR)=305.907 E(VDW )=218.298 E(ELEC)=-15199.659 | | E(HARM)=0.000 E(CDIH)=16.200 E(NCS )=0.000 E(NOE )=18.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.327 E(kin)=48.953 temperature=3.454 | | Etotal =48.755 grad(E)=0.309 E(BOND)=38.382 E(ANGL)=43.124 | | E(DIHE)=11.864 E(IMPR)=10.108 E(VDW )=36.734 E(ELEC)=60.778 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=3.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1408.822 E(kin)=6741.108 temperature=475.609 | | Etotal =-8149.930 grad(E)=35.023 E(BOND)=2202.874 E(ANGL)=1941.002 | | E(DIHE)=2315.131 E(IMPR)=314.774 E(VDW )=234.677 E(ELEC)=-15192.739 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=19.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=53.173 E(kin)=47.883 temperature=3.378 | | Etotal =67.907 grad(E)=0.290 E(BOND)=39.466 E(ANGL)=44.501 | | E(DIHE)=14.377 E(IMPR)=12.750 E(VDW )=32.238 E(ELEC)=48.593 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1547.578 E(kin)=6789.599 temperature=479.030 | | Etotal =-8337.176 grad(E)=34.522 E(BOND)=2152.782 E(ANGL)=1872.783 | | E(DIHE)=2322.484 E(IMPR)=298.407 E(VDW )=213.351 E(ELEC)=-15227.533 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=22.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1479.628 E(kin)=6743.650 temperature=475.788 | | Etotal =-8223.278 grad(E)=34.958 E(BOND)=2202.031 E(ANGL)=1909.124 | | E(DIHE)=2323.501 E(IMPR)=299.383 E(VDW )=195.109 E(ELEC)=-15188.304 | | E(HARM)=0.000 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=22.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.089 E(kin)=45.863 temperature=3.236 | | Etotal =55.204 grad(E)=0.328 E(BOND)=34.980 E(ANGL)=43.824 | | E(DIHE)=12.099 E(IMPR)=12.127 E(VDW )=40.556 E(ELEC)=55.337 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=5.210 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1432.424 E(kin)=6741.955 temperature=475.669 | | Etotal =-8174.379 grad(E)=35.001 E(BOND)=2202.593 E(ANGL)=1930.376 | | E(DIHE)=2317.921 E(IMPR)=309.644 E(VDW )=221.487 E(ELEC)=-15191.260 | | E(HARM)=0.000 E(CDIH)=14.183 E(NCS )=0.000 E(NOE )=20.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=56.100 E(kin)=47.235 temperature=3.333 | | Etotal =72.702 grad(E)=0.305 E(BOND)=38.031 E(ANGL)=46.757 | | E(DIHE)=14.219 E(IMPR)=14.493 E(VDW )=39.863 E(ELEC)=50.983 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1621.078 E(kin)=6716.155 temperature=473.848 | | Etotal =-8337.233 grad(E)=34.518 E(BOND)=2145.891 E(ANGL)=1902.847 | | E(DIHE)=2298.896 E(IMPR)=312.199 E(VDW )=226.426 E(ELEC)=-15258.888 | | E(HARM)=0.000 E(CDIH)=11.879 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.983 E(kin)=6739.063 temperature=475.465 | | Etotal =-8288.046 grad(E)=34.858 E(BOND)=2193.607 E(ANGL)=1926.539 | | E(DIHE)=2318.583 E(IMPR)=305.213 E(VDW )=230.983 E(ELEC)=-15303.260 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.308 E(kin)=48.773 temperature=3.441 | | Etotal =63.028 grad(E)=0.330 E(BOND)=38.342 E(ANGL)=36.623 | | E(DIHE)=11.689 E(IMPR)=7.075 E(VDW )=27.198 E(ELEC)=61.858 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=3.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1461.564 E(kin)=6741.232 temperature=475.618 | | Etotal =-8202.796 grad(E)=34.966 E(BOND)=2200.347 E(ANGL)=1929.417 | | E(DIHE)=2318.087 E(IMPR)=308.536 E(VDW )=223.861 E(ELEC)=-15219.260 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=22.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.497 E(kin)=47.640 temperature=3.361 | | Etotal =85.906 grad(E)=0.317 E(BOND)=38.307 E(ANGL)=44.472 | | E(DIHE)=13.633 E(IMPR)=13.181 E(VDW )=37.331 E(ELEC)=72.512 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=5.066 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.01413 0.01647 0.01656 ang. mom. [amu A/ps] : 118279.85020 -60423.91365 88046.37192 kin. ener. [Kcal/mol] : 0.21174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-1835.592 E(kin)=6361.431 temperature=448.821 | | Etotal =-8197.023 grad(E)=34.117 E(BOND)=2106.483 E(ANGL)=1957.585 | | E(DIHE)=2298.896 E(IMPR)=437.078 E(VDW )=226.426 E(ELEC)=-15258.888 | | E(HARM)=0.000 E(CDIH)=11.879 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 | ------------------------------------------------------------------------------- NBONDS: found 557948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2124.020 E(kin)=6453.651 temperature=455.328 | | Etotal =-8577.672 grad(E)=33.392 E(BOND)=2050.888 E(ANGL)=1770.327 | | E(DIHE)=2298.732 E(IMPR)=368.154 E(VDW )=265.097 E(ELEC)=-15364.164 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=21.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.401 E(kin)=6415.076 temperature=452.606 | | Etotal =-8421.476 grad(E)=33.959 E(BOND)=2110.382 E(ANGL)=1852.344 | | E(DIHE)=2308.372 E(IMPR)=362.692 E(VDW )=263.556 E(ELEC)=-15352.947 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=21.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.913 E(kin)=53.904 temperature=3.803 | | Etotal =76.973 grad(E)=0.317 E(BOND)=41.310 E(ANGL)=39.624 | | E(DIHE)=9.916 E(IMPR)=18.577 E(VDW )=32.176 E(ELEC)=36.315 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=3.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2191.913 E(kin)=6488.774 temperature=457.806 | | Etotal =-8680.687 grad(E)=33.658 E(BOND)=2047.247 E(ANGL)=1793.619 | | E(DIHE)=2309.641 E(IMPR)=307.743 E(VDW )=172.887 E(ELEC)=-15348.042 | | E(HARM)=0.000 E(CDIH)=13.821 E(NCS )=0.000 E(NOE )=22.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.188 E(kin)=6388.290 temperature=450.716 | | Etotal =-8550.478 grad(E)=33.732 E(BOND)=2088.449 E(ANGL)=1800.510 | | E(DIHE)=2304.845 E(IMPR)=325.011 E(VDW )=170.568 E(ELEC)=-15276.189 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=21.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.446 E(kin)=52.953 temperature=3.736 | | Etotal =57.384 grad(E)=0.384 E(BOND)=37.501 E(ANGL)=33.133 | | E(DIHE)=12.406 E(IMPR)=19.512 E(VDW )=30.150 E(ELEC)=65.350 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=3.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2084.294 E(kin)=6401.683 temperature=451.661 | | Etotal =-8485.977 grad(E)=33.845 E(BOND)=2099.415 E(ANGL)=1826.427 | | E(DIHE)=2306.609 E(IMPR)=343.851 E(VDW )=217.062 E(ELEC)=-15314.568 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=21.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.164 E(kin)=55.084 temperature=3.886 | | Etotal =93.644 grad(E)=0.370 E(BOND)=40.947 E(ANGL)=44.784 | | E(DIHE)=11.368 E(IMPR)=26.793 E(VDW )=55.981 E(ELEC)=65.327 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2270.620 E(kin)=6422.971 temperature=453.163 | | Etotal =-8693.591 grad(E)=33.607 E(BOND)=2039.707 E(ANGL)=1831.546 | | E(DIHE)=2281.440 E(IMPR)=351.280 E(VDW )=354.710 E(ELEC)=-15589.471 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=26.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2289.711 E(kin)=6386.720 temperature=450.605 | | Etotal =-8676.431 grad(E)=33.605 E(BOND)=2085.587 E(ANGL)=1793.376 | | E(DIHE)=2295.486 E(IMPR)=331.853 E(VDW )=263.038 E(ELEC)=-15480.801 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=24.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.312 E(kin)=46.673 temperature=3.293 | | Etotal =38.738 grad(E)=0.229 E(BOND)=30.470 E(ANGL)=37.538 | | E(DIHE)=20.088 E(IMPR)=17.539 E(VDW )=66.763 E(ELEC)=58.128 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=4.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2152.766 E(kin)=6396.695 temperature=451.309 | | Etotal =-8549.462 grad(E)=33.765 E(BOND)=2094.806 E(ANGL)=1815.410 | | E(DIHE)=2302.901 E(IMPR)=339.852 E(VDW )=232.387 E(ELEC)=-15369.979 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.331 E(kin)=52.903 temperature=3.732 | | Etotal =120.029 grad(E)=0.349 E(BOND)=38.337 E(ANGL)=45.271 | | E(DIHE)=15.753 E(IMPR)=24.761 E(VDW )=63.598 E(ELEC)=100.559 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2351.781 E(kin)=6380.867 temperature=450.193 | | Etotal =-8732.649 grad(E)=33.588 E(BOND)=2124.697 E(ANGL)=1805.147 | | E(DIHE)=2282.808 E(IMPR)=327.585 E(VDW )=345.735 E(ELEC)=-15663.591 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=31.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.578 E(kin)=6387.204 temperature=450.640 | | Etotal =-8701.782 grad(E)=33.564 E(BOND)=2085.611 E(ANGL)=1790.480 | | E(DIHE)=2289.664 E(IMPR)=342.117 E(VDW )=338.447 E(ELEC)=-15585.244 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=24.007 | | 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)=29.557 E(kin)=36.124 temperature=2.549 | | Etotal =44.308 grad(E)=0.163 E(BOND)=37.405 E(ANGL)=36.018 | | E(DIHE)=8.740 E(IMPR)=7.250 E(VDW )=15.035 E(ELEC)=39.949 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=3.922 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2193.219 E(kin)=6394.322 temperature=451.142 | | Etotal =-8587.542 grad(E)=33.715 E(BOND)=2092.507 E(ANGL)=1809.178 | | E(DIHE)=2299.592 E(IMPR)=340.418 E(VDW )=258.902 E(ELEC)=-15423.795 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=22.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.033 E(kin)=49.418 temperature=3.487 | | Etotal =125.085 grad(E)=0.325 E(BOND)=38.314 E(ANGL)=44.475 | | E(DIHE)=15.429 E(IMPR)=21.770 E(VDW )=72.105 E(ELEC)=129.119 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.06532 0.04704 -0.03028 ang. mom. [amu A/ps] : -5487.67915 107529.07318 185914.21669 kin. ener. [Kcal/mol] : 2.10151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-2551.141 E(kin)=6038.308 temperature=426.024 | | Etotal =-8589.449 grad(E)=33.256 E(BOND)=2085.556 E(ANGL)=1856.454 | | E(DIHE)=2282.808 E(IMPR)=458.619 E(VDW )=345.735 E(ELEC)=-15663.591 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=31.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2850.941 E(kin)=6048.539 temperature=426.746 | | Etotal =-8899.479 grad(E)=32.519 E(BOND)=1991.029 E(ANGL)=1768.604 | | E(DIHE)=2274.107 E(IMPR)=354.613 E(VDW )=307.955 E(ELEC)=-15630.489 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=24.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2781.813 E(kin)=6060.604 temperature=427.597 | | Etotal =-8842.417 grad(E)=32.662 E(BOND)=2012.958 E(ANGL)=1759.069 | | E(DIHE)=2286.924 E(IMPR)=375.491 E(VDW )=288.276 E(ELEC)=-15598.279 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=20.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.916 E(kin)=55.643 temperature=3.926 | | Etotal =80.489 grad(E)=0.418 E(BOND)=34.381 E(ANGL)=37.904 | | E(DIHE)=7.636 E(IMPR)=25.584 E(VDW )=33.067 E(ELEC)=23.485 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3013.300 E(kin)=6021.294 temperature=424.823 | | Etotal =-9034.593 grad(E)=32.218 E(BOND)=1976.536 E(ANGL)=1775.233 | | E(DIHE)=2271.838 E(IMPR)=322.800 E(VDW )=291.833 E(ELEC)=-15701.527 | | E(HARM)=0.000 E(CDIH)=10.375 E(NCS )=0.000 E(NOE )=18.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2955.722 E(kin)=6043.116 temperature=426.363 | | Etotal =-8998.838 grad(E)=32.407 E(BOND)=1989.943 E(ANGL)=1734.887 | | E(DIHE)=2273.989 E(IMPR)=334.669 E(VDW )=299.760 E(ELEC)=-15665.790 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=22.580 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.856 E(kin)=40.032 temperature=2.824 | | Etotal =53.532 grad(E)=0.264 E(BOND)=26.683 E(ANGL)=34.060 | | E(DIHE)=6.683 E(IMPR)=10.714 E(VDW )=21.848 E(ELEC)=24.599 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=4.176 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2868.768 E(kin)=6051.860 temperature=426.980 | | Etotal =-8920.628 grad(E)=32.535 E(BOND)=2001.450 E(ANGL)=1746.978 | | E(DIHE)=2280.457 E(IMPR)=355.080 E(VDW )=294.018 E(ELEC)=-15632.035 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=21.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.397 E(kin)=49.253 temperature=3.475 | | Etotal =103.870 grad(E)=0.372 E(BOND)=32.855 E(ANGL)=38.007 | | E(DIHE)=9.660 E(IMPR)=28.306 E(VDW )=28.607 E(ELEC)=41.446 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3053.048 E(kin)=6048.338 temperature=426.731 | | Etotal =-9101.385 grad(E)=32.183 E(BOND)=1970.587 E(ANGL)=1700.348 | | E(DIHE)=2262.463 E(IMPR)=335.271 E(VDW )=332.658 E(ELEC)=-15729.028 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=16.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3045.503 E(kin)=6028.985 temperature=425.366 | | Etotal =-9074.488 grad(E)=32.315 E(BOND)=1978.867 E(ANGL)=1729.437 | | E(DIHE)=2276.277 E(IMPR)=335.791 E(VDW )=321.653 E(ELEC)=-15750.613 | | E(HARM)=0.000 E(CDIH)=11.832 E(NCS )=0.000 E(NOE )=22.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.524 E(kin)=39.954 temperature=2.819 | | Etotal =46.228 grad(E)=0.245 E(BOND)=30.880 E(ANGL)=34.260 | | E(DIHE)=11.774 E(IMPR)=13.130 E(VDW )=28.332 E(ELEC)=43.574 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2927.679 E(kin)=6044.235 temperature=426.442 | | Etotal =-8971.915 grad(E)=32.461 E(BOND)=1993.922 E(ANGL)=1741.131 | | E(DIHE)=2279.063 E(IMPR)=348.650 E(VDW )=303.230 E(ELEC)=-15671.561 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=21.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.530 E(kin)=47.598 temperature=3.358 | | Etotal =114.742 grad(E)=0.351 E(BOND)=33.924 E(ANGL)=37.718 | | E(DIHE)=10.597 E(IMPR)=25.968 E(VDW )=31.351 E(ELEC)=70.019 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=4.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3065.235 E(kin)=6028.637 temperature=425.341 | | Etotal =-9093.871 grad(E)=32.305 E(BOND)=2009.853 E(ANGL)=1671.828 | | E(DIHE)=2273.737 E(IMPR)=362.225 E(VDW )=302.149 E(ELEC)=-15764.894 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3042.706 E(kin)=6025.036 temperature=425.087 | | Etotal =-9067.741 grad(E)=32.347 E(BOND)=1986.172 E(ANGL)=1712.037 | | E(DIHE)=2285.841 E(IMPR)=344.439 E(VDW )=316.216 E(ELEC)=-15750.595 | | E(HARM)=0.000 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=26.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.553 E(kin)=44.211 temperature=3.119 | | Etotal =48.224 grad(E)=0.348 E(BOND)=40.237 E(ANGL)=29.138 | | E(DIHE)=9.803 E(IMPR)=13.356 E(VDW )=11.322 E(ELEC)=52.556 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=9.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2956.436 E(kin)=6039.435 temperature=426.103 | | Etotal =-8995.871 grad(E)=32.433 E(BOND)=1991.985 E(ANGL)=1733.858 | | E(DIHE)=2280.758 E(IMPR)=347.597 E(VDW )=306.476 E(ELEC)=-15691.319 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=22.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.591 E(kin)=47.507 temperature=3.352 | | Etotal =110.351 grad(E)=0.354 E(BOND)=35.765 E(ANGL)=37.921 | | E(DIHE)=10.810 E(IMPR)=23.530 E(VDW )=28.299 E(ELEC)=74.423 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.01875 -0.01730 0.00185 ang. mom. [amu A/ps] : -76847.85093 101714.13215 -69372.79469 kin. ener. [Kcal/mol] : 0.18589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-3220.212 E(kin)=5717.702 temperature=403.404 | | Etotal =-8937.914 grad(E)=32.055 E(BOND)=1971.260 E(ANGL)=1721.490 | | E(DIHE)=2273.737 E(IMPR)=507.116 E(VDW )=302.149 E(ELEC)=-15764.894 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3798.577 E(kin)=5693.955 temperature=401.728 | | Etotal =-9492.532 grad(E)=30.529 E(BOND)=1861.217 E(ANGL)=1567.868 | | E(DIHE)=2273.841 E(IMPR)=358.074 E(VDW )=373.078 E(ELEC)=-15962.484 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=24.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3589.786 E(kin)=5738.879 temperature=404.898 | | Etotal =-9328.665 grad(E)=31.165 E(BOND)=1890.210 E(ANGL)=1650.928 | | E(DIHE)=2279.700 E(IMPR)=400.425 E(VDW )=306.843 E(ELEC)=-15894.163 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=27.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.979 E(kin)=51.935 temperature=3.664 | | Etotal =129.340 grad(E)=0.281 E(BOND)=36.095 E(ANGL)=38.735 | | E(DIHE)=8.100 E(IMPR)=38.802 E(VDW )=26.515 E(ELEC)=54.847 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=6.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3867.928 E(kin)=5657.198 temperature=399.135 | | Etotal =-9525.126 grad(E)=31.201 E(BOND)=1898.806 E(ANGL)=1653.486 | | E(DIHE)=2263.009 E(IMPR)=332.425 E(VDW )=364.860 E(ELEC)=-16069.564 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=22.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3811.514 E(kin)=5678.883 temperature=400.665 | | Etotal =-9490.397 grad(E)=30.900 E(BOND)=1874.541 E(ANGL)=1623.528 | | E(DIHE)=2270.452 E(IMPR)=347.085 E(VDW )=403.488 E(ELEC)=-16044.000 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=22.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.936 E(kin)=39.115 temperature=2.760 | | Etotal =47.959 grad(E)=0.291 E(BOND)=27.420 E(ANGL)=23.885 | | E(DIHE)=10.293 E(IMPR)=9.152 E(VDW )=32.949 E(ELEC)=39.706 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3700.650 E(kin)=5708.881 temperature=402.782 | | Etotal =-9409.531 grad(E)=31.033 E(BOND)=1882.376 E(ANGL)=1637.228 | | E(DIHE)=2275.076 E(IMPR)=373.755 E(VDW )=355.166 E(ELEC)=-15969.082 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=24.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.733 E(kin)=54.896 temperature=3.873 | | Etotal =126.703 grad(E)=0.315 E(BOND)=32.996 E(ANGL)=34.973 | | E(DIHE)=10.352 E(IMPR)=38.807 E(VDW )=56.828 E(ELEC)=88.911 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=5.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3806.805 E(kin)=5585.235 temperature=394.058 | | Etotal =-9392.040 grad(E)=31.543 E(BOND)=1906.324 E(ANGL)=1628.167 | | E(DIHE)=2281.080 E(IMPR)=333.201 E(VDW )=359.554 E(ELEC)=-15934.793 | | E(HARM)=0.000 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=23.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3881.597 E(kin)=5660.827 temperature=399.391 | | Etotal =-9542.424 grad(E)=30.786 E(BOND)=1862.887 E(ANGL)=1598.219 | | E(DIHE)=2270.683 E(IMPR)=342.980 E(VDW )=421.260 E(ELEC)=-16068.887 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=21.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.683 E(kin)=43.006 temperature=3.034 | | Etotal =61.973 grad(E)=0.367 E(BOND)=30.323 E(ANGL)=24.968 | | E(DIHE)=4.642 E(IMPR)=9.432 E(VDW )=34.366 E(ELEC)=69.123 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3760.966 E(kin)=5692.863 temperature=401.651 | | Etotal =-9453.829 grad(E)=30.951 E(BOND)=1875.880 E(ANGL)=1624.225 | | E(DIHE)=2273.612 E(IMPR)=363.497 E(VDW )=377.197 E(ELEC)=-16002.350 | | E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=23.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.949 E(kin)=56.024 temperature=3.953 | | Etotal =126.124 grad(E)=0.353 E(BOND)=33.417 E(ANGL)=36.897 | | E(DIHE)=9.106 E(IMPR)=35.272 E(VDW )=59.307 E(ELEC)=95.270 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3877.597 E(kin)=5694.863 temperature=401.793 | | Etotal =-9572.460 grad(E)=31.010 E(BOND)=1787.561 E(ANGL)=1622.842 | | E(DIHE)=2281.357 E(IMPR)=350.783 E(VDW )=368.085 E(ELEC)=-16015.192 | | E(HARM)=0.000 E(CDIH)=8.487 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3822.384 E(kin)=5680.883 temperature=400.806 | | Etotal =-9503.267 grad(E)=30.839 E(BOND)=1864.100 E(ANGL)=1587.400 | | E(DIHE)=2282.889 E(IMPR)=352.200 E(VDW )=325.151 E(ELEC)=-15946.958 | | E(HARM)=0.000 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=21.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.187 E(kin)=33.367 temperature=2.354 | | Etotal =45.311 grad(E)=0.276 E(BOND)=36.014 E(ANGL)=25.184 | | E(DIHE)=5.009 E(IMPR)=7.478 E(VDW )=16.518 E(ELEC)=31.777 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3776.320 E(kin)=5689.868 temperature=401.440 | | Etotal =-9466.188 grad(E)=30.923 E(BOND)=1872.935 E(ANGL)=1615.019 | | E(DIHE)=2275.931 E(IMPR)=360.673 E(VDW )=364.185 E(ELEC)=-15988.502 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=23.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.790 E(kin)=51.568 temperature=3.638 | | Etotal =113.587 grad(E)=0.339 E(BOND)=34.465 E(ANGL)=37.866 | | E(DIHE)=9.198 E(IMPR)=31.161 E(VDW )=56.693 E(ELEC)=87.378 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=5.152 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.03763 0.00083 0.07137 ang. mom. [amu A/ps] : 161277.63778 -76957.09624 183457.25734 kin. ener. [Kcal/mol] : 1.84972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-4064.433 E(kin)=5351.525 temperature=377.569 | | Etotal =-9415.958 grad(E)=30.873 E(BOND)=1753.816 E(ANGL)=1672.776 | | E(DIHE)=2281.357 E(IMPR)=491.096 E(VDW )=368.085 E(ELEC)=-16015.192 | | E(HARM)=0.000 E(CDIH)=8.487 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 | ------------------------------------------------------------------------------- NBONDS: found 565317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4450.437 E(kin)=5344.972 temperature=377.107 | | Etotal =-9795.409 grad(E)=30.038 E(BOND)=1740.391 E(ANGL)=1495.588 | | E(DIHE)=2267.467 E(IMPR)=371.397 E(VDW )=357.254 E(ELEC)=-16064.600 | | E(HARM)=0.000 E(CDIH)=14.054 E(NCS )=0.000 E(NOE )=23.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4320.217 E(kin)=5362.414 temperature=378.337 | | Etotal =-9682.631 grad(E)=30.181 E(BOND)=1767.136 E(ANGL)=1541.521 | | E(DIHE)=2276.222 E(IMPR)=389.720 E(VDW )=310.760 E(ELEC)=-16005.276 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=26.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.842 E(kin)=41.009 temperature=2.893 | | Etotal =92.350 grad(E)=0.319 E(BOND)=41.313 E(ANGL)=39.602 | | E(DIHE)=4.916 E(IMPR)=32.634 E(VDW )=19.194 E(ELEC)=32.729 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=4.501 | | 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 565238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4560.724 E(kin)=5308.224 temperature=374.514 | | Etotal =-9868.948 grad(E)=30.034 E(BOND)=1787.095 E(ANGL)=1492.270 | | E(DIHE)=2265.370 E(IMPR)=359.895 E(VDW )=417.543 E(ELEC)=-16226.190 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=22.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4496.599 E(kin)=5327.819 temperature=375.896 | | Etotal =-9824.418 grad(E)=29.945 E(BOND)=1756.377 E(ANGL)=1503.481 | | E(DIHE)=2271.623 E(IMPR)=356.168 E(VDW )=413.905 E(ELEC)=-16160.433 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=22.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.910 E(kin)=33.769 temperature=2.383 | | Etotal =56.193 grad(E)=0.297 E(BOND)=33.522 E(ANGL)=29.064 | | E(DIHE)=5.433 E(IMPR)=19.466 E(VDW )=19.334 E(ELEC)=43.525 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4408.408 E(kin)=5345.117 temperature=377.117 | | Etotal =-9753.525 grad(E)=30.063 E(BOND)=1761.756 E(ANGL)=1522.501 | | E(DIHE)=2273.922 E(IMPR)=372.944 E(VDW )=362.333 E(ELEC)=-16082.854 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=24.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.566 E(kin)=41.355 temperature=2.918 | | Etotal =104.254 grad(E)=0.330 E(BOND)=38.003 E(ANGL)=39.601 | | E(DIHE)=5.668 E(IMPR)=31.676 E(VDW )=55.053 E(ELEC)=86.610 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4593.812 E(kin)=5359.648 temperature=378.142 | | Etotal =-9953.460 grad(E)=29.687 E(BOND)=1733.021 E(ANGL)=1449.497 | | E(DIHE)=2283.244 E(IMPR)=317.627 E(VDW )=356.517 E(ELEC)=-16124.009 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=21.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4574.408 E(kin)=5320.600 temperature=375.387 | | Etotal =-9895.008 grad(E)=29.819 E(BOND)=1739.504 E(ANGL)=1495.752 | | E(DIHE)=2271.529 E(IMPR)=345.331 E(VDW )=393.566 E(ELEC)=-16178.662 | | E(HARM)=0.000 E(CDIH)=11.299 E(NCS )=0.000 E(NOE )=26.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.641 E(kin)=36.783 temperature=2.595 | | Etotal =39.035 grad(E)=0.270 E(BOND)=38.511 E(ANGL)=33.967 | | E(DIHE)=7.928 E(IMPR)=15.499 E(VDW )=23.711 E(ELEC)=49.945 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4463.741 E(kin)=5336.944 temperature=376.540 | | Etotal =-9800.686 grad(E)=29.982 E(BOND)=1754.339 E(ANGL)=1513.585 | | E(DIHE)=2273.125 E(IMPR)=363.740 E(VDW )=372.744 E(ELEC)=-16114.790 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=25.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.282 E(kin)=41.530 temperature=2.930 | | Etotal =110.464 grad(E)=0.332 E(BOND)=39.588 E(ANGL)=39.864 | | E(DIHE)=6.607 E(IMPR)=30.306 E(VDW )=49.242 E(ELEC)=88.725 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=5.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4667.978 E(kin)=5318.667 temperature=375.251 | | Etotal =-9986.645 grad(E)=29.493 E(BOND)=1740.874 E(ANGL)=1493.363 | | E(DIHE)=2261.517 E(IMPR)=375.276 E(VDW )=357.788 E(ELEC)=-16254.574 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=32.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4668.358 E(kin)=5322.351 temperature=375.511 | | Etotal =-9990.709 grad(E)=29.669 E(BOND)=1728.295 E(ANGL)=1454.008 | | E(DIHE)=2282.668 E(IMPR)=352.130 E(VDW )=370.770 E(ELEC)=-16213.557 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=25.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.825 E(kin)=42.275 temperature=2.983 | | Etotal =45.656 grad(E)=0.285 E(BOND)=41.782 E(ANGL)=27.172 | | E(DIHE)=8.684 E(IMPR)=14.385 E(VDW )=9.272 E(ELEC)=32.298 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=4.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4514.896 E(kin)=5333.296 temperature=376.283 | | Etotal =-9848.192 grad(E)=29.903 E(BOND)=1747.828 E(ANGL)=1498.690 | | E(DIHE)=2275.511 E(IMPR)=360.837 E(VDW )=372.251 E(ELEC)=-16139.482 | | E(HARM)=0.000 E(CDIH)=10.609 E(NCS )=0.000 E(NOE )=25.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.316 E(kin)=42.194 temperature=2.977 | | Etotal =128.231 grad(E)=0.348 E(BOND)=41.701 E(ANGL)=45.188 | | E(DIHE)=8.286 E(IMPR)=27.674 E(VDW )=42.904 E(ELEC)=89.409 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=4.923 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.03380 0.02274 -0.02332 ang. mom. [amu A/ps] : -16565.02392 341721.80692 54985.42660 kin. ener. [Kcal/mol] : 0.62613 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-4783.337 E(kin)=5037.238 temperature=355.395 | | Etotal =-9820.575 grad(E)=29.465 E(BOND)=1710.328 E(ANGL)=1539.868 | | E(DIHE)=2261.517 E(IMPR)=525.387 E(VDW )=357.788 E(ELEC)=-16254.574 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=32.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5264.441 E(kin)=4937.016 temperature=348.324 | | Etotal =-10201.456 grad(E)=29.222 E(BOND)=1766.492 E(ANGL)=1408.170 | | E(DIHE)=2296.279 E(IMPR)=319.191 E(VDW )=459.738 E(ELEC)=-16488.503 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=24.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5083.938 E(kin)=5018.298 temperature=354.059 | | Etotal =-10102.237 grad(E)=29.343 E(BOND)=1710.003 E(ANGL)=1453.231 | | E(DIHE)=2279.591 E(IMPR)=372.550 E(VDW )=395.275 E(ELEC)=-16348.457 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=26.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.039 E(kin)=42.186 temperature=2.976 | | Etotal =141.756 grad(E)=0.301 E(BOND)=37.175 E(ANGL)=33.268 | | E(DIHE)=9.739 E(IMPR)=47.478 E(VDW )=42.908 E(ELEC)=88.311 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=2.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5365.790 E(kin)=4942.007 temperature=348.676 | | Etotal =-10307.797 grad(E)=29.088 E(BOND)=1712.235 E(ANGL)=1477.006 | | E(DIHE)=2293.872 E(IMPR)=344.149 E(VDW )=461.133 E(ELEC)=-16623.517 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=16.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5338.320 E(kin)=4973.399 temperature=350.891 | | Etotal =-10311.719 grad(E)=28.969 E(BOND)=1685.599 E(ANGL)=1432.299 | | E(DIHE)=2286.840 E(IMPR)=331.447 E(VDW )=445.512 E(ELEC)=-16526.467 | | E(HARM)=0.000 E(CDIH)=9.429 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.465 E(kin)=28.628 temperature=2.020 | | Etotal =40.190 grad(E)=0.148 E(BOND)=35.618 E(ANGL)=22.779 | | E(DIHE)=7.385 E(IMPR)=11.980 E(VDW )=15.224 E(ELEC)=48.502 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5211.129 E(kin)=4995.848 temperature=352.475 | | Etotal =-10206.978 grad(E)=29.156 E(BOND)=1697.801 E(ANGL)=1442.765 | | E(DIHE)=2283.215 E(IMPR)=351.998 E(VDW )=420.394 E(ELEC)=-16437.462 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=25.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.149 E(kin)=42.469 temperature=2.996 | | Etotal =147.735 grad(E)=0.302 E(BOND)=38.395 E(ANGL)=30.370 | | E(DIHE)=9.372 E(IMPR)=40.264 E(VDW )=40.833 E(ELEC)=114.007 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5480.942 E(kin)=5016.875 temperature=353.958 | | Etotal =-10497.817 grad(E)=28.598 E(BOND)=1709.789 E(ANGL)=1410.695 | | E(DIHE)=2289.712 E(IMPR)=327.214 E(VDW )=395.197 E(ELEC)=-16659.733 | | E(HARM)=0.000 E(CDIH)=10.407 E(NCS )=0.000 E(NOE )=18.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5396.297 E(kin)=4976.379 temperature=351.101 | | Etotal =-10372.676 grad(E)=28.880 E(BOND)=1681.203 E(ANGL)=1446.869 | | E(DIHE)=2285.415 E(IMPR)=330.557 E(VDW )=405.626 E(ELEC)=-16554.022 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=19.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.945 E(kin)=27.045 temperature=1.908 | | Etotal =51.485 grad(E)=0.216 E(BOND)=31.159 E(ANGL)=23.623 | | E(DIHE)=6.577 E(IMPR)=10.386 E(VDW )=22.574 E(ELEC)=48.218 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=2.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5272.852 E(kin)=4989.358 temperature=352.017 | | Etotal =-10262.210 grad(E)=29.064 E(BOND)=1692.268 E(ANGL)=1444.133 | | E(DIHE)=2283.949 E(IMPR)=344.851 E(VDW )=415.471 E(ELEC)=-16476.315 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=23.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.994 E(kin)=39.121 temperature=2.760 | | Etotal =146.749 grad(E)=0.305 E(BOND)=36.982 E(ANGL)=28.366 | | E(DIHE)=8.605 E(IMPR)=34.913 E(VDW )=36.468 E(ELEC)=111.621 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5524.433 E(kin)=5013.248 temperature=353.702 | | Etotal =-10537.681 grad(E)=28.595 E(BOND)=1641.636 E(ANGL)=1447.441 | | E(DIHE)=2289.001 E(IMPR)=348.771 E(VDW )=504.253 E(ELEC)=-16797.518 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=19.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5533.164 E(kin)=4966.637 temperature=350.414 | | Etotal =-10499.801 grad(E)=28.596 E(BOND)=1658.478 E(ANGL)=1431.316 | | E(DIHE)=2281.484 E(IMPR)=351.727 E(VDW )=458.112 E(ELEC)=-16714.432 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.960 E(kin)=39.808 temperature=2.809 | | Etotal =43.529 grad(E)=0.269 E(BOND)=39.271 E(ANGL)=28.821 | | E(DIHE)=6.146 E(IMPR)=17.713 E(VDW )=53.374 E(ELEC)=58.460 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=2.298 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5337.930 E(kin)=4983.678 temperature=351.616 | | Etotal =-10321.608 grad(E)=28.947 E(BOND)=1683.821 E(ANGL)=1440.929 | | E(DIHE)=2283.333 E(IMPR)=346.570 E(VDW )=426.131 E(ELEC)=-16535.844 | | E(HARM)=0.000 E(CDIH)=10.258 E(NCS )=0.000 E(NOE )=23.195 | | 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)=184.612 E(kin)=40.507 temperature=2.858 | | Etotal =164.953 grad(E)=0.359 E(BOND)=40.316 E(ANGL)=29.016 | | E(DIHE)=8.131 E(IMPR)=31.646 E(VDW )=45.283 E(ELEC)=144.326 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.03415 0.00540 -0.03175 ang. mom. [amu A/ps] : 184882.95596-273312.32215 -98298.20047 kin. ener. [Kcal/mol] : 0.62592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-5779.130 E(kin)=4601.839 temperature=324.676 | | Etotal =-10380.969 grad(E)=28.642 E(BOND)=1613.551 E(ANGL)=1492.730 | | E(DIHE)=2289.001 E(IMPR)=488.280 E(VDW )=504.253 E(ELEC)=-16797.518 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=19.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6194.678 E(kin)=4610.997 temperature=325.322 | | Etotal =-10805.675 grad(E)=28.079 E(BOND)=1599.015 E(ANGL)=1371.624 | | E(DIHE)=2287.760 E(IMPR)=309.746 E(VDW )=575.333 E(ELEC)=-16984.238 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=23.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6030.857 E(kin)=4657.783 temperature=328.623 | | Etotal =-10688.641 grad(E)=28.117 E(BOND)=1635.474 E(ANGL)=1375.246 | | E(DIHE)=2301.456 E(IMPR)=363.699 E(VDW )=501.857 E(ELEC)=-16897.467 | | E(HARM)=0.000 E(CDIH)=11.293 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.070 E(kin)=39.526 temperature=2.789 | | Etotal =126.507 grad(E)=0.260 E(BOND)=20.433 E(ANGL)=37.572 | | E(DIHE)=6.749 E(IMPR)=39.636 E(VDW )=36.264 E(ELEC)=66.745 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=2.215 | | 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 579255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6266.500 E(kin)=4649.762 temperature=328.057 | | Etotal =-10916.262 grad(E)=27.726 E(BOND)=1593.680 E(ANGL)=1351.357 | | E(DIHE)=2274.726 E(IMPR)=322.215 E(VDW )=462.874 E(ELEC)=-16947.060 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=18.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6228.778 E(kin)=4616.368 temperature=325.701 | | Etotal =-10845.147 grad(E)=27.783 E(BOND)=1612.640 E(ANGL)=1361.930 | | E(DIHE)=2285.436 E(IMPR)=324.211 E(VDW )=516.354 E(ELEC)=-16977.739 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=20.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.474 E(kin)=28.615 temperature=2.019 | | Etotal =34.396 grad(E)=0.228 E(BOND)=22.157 E(ANGL)=22.447 | | E(DIHE)=7.844 E(IMPR)=13.767 E(VDW )=26.526 E(ELEC)=35.680 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6129.818 E(kin)=4637.076 temperature=327.162 | | Etotal =-10766.894 grad(E)=27.950 E(BOND)=1624.057 E(ANGL)=1368.588 | | E(DIHE)=2293.446 E(IMPR)=343.955 E(VDW )=509.105 E(ELEC)=-16937.603 | | E(HARM)=0.000 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=19.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.994 E(kin)=40.241 temperature=2.839 | | Etotal =121.314 grad(E)=0.296 E(BOND)=24.178 E(ANGL)=31.656 | | E(DIHE)=10.849 E(IMPR)=35.638 E(VDW )=32.586 E(ELEC)=66.895 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=2.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6333.840 E(kin)=4596.047 temperature=324.267 | | Etotal =-10929.887 grad(E)=27.887 E(BOND)=1599.832 E(ANGL)=1333.753 | | E(DIHE)=2291.686 E(IMPR)=310.737 E(VDW )=554.741 E(ELEC)=-17052.580 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6295.771 E(kin)=4613.785 temperature=325.519 | | Etotal =-10909.557 grad(E)=27.720 E(BOND)=1612.440 E(ANGL)=1330.536 | | E(DIHE)=2289.367 E(IMPR)=311.678 E(VDW )=533.579 E(ELEC)=-17018.706 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=21.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.534 E(kin)=27.312 temperature=1.927 | | Etotal =34.099 grad(E)=0.197 E(BOND)=22.174 E(ANGL)=24.527 | | E(DIHE)=7.454 E(IMPR)=9.915 E(VDW )=24.197 E(ELEC)=27.757 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=2.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6185.136 E(kin)=4629.312 temperature=326.614 | | Etotal =-10814.448 grad(E)=27.873 E(BOND)=1620.184 E(ANGL)=1355.904 | | E(DIHE)=2292.086 E(IMPR)=333.196 E(VDW )=517.263 E(ELEC)=-16964.637 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=20.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.597 E(kin)=38.063 temperature=2.685 | | Etotal =121.334 grad(E)=0.288 E(BOND)=24.158 E(ANGL)=34.502 | | E(DIHE)=10.034 E(IMPR)=33.332 E(VDW )=32.190 E(ELEC)=68.569 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6415.581 E(kin)=4543.989 temperature=320.594 | | Etotal =-10959.570 grad(E)=27.809 E(BOND)=1627.684 E(ANGL)=1325.788 | | E(DIHE)=2285.587 E(IMPR)=343.140 E(VDW )=623.240 E(ELEC)=-17205.362 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=28.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6385.049 E(kin)=4614.812 temperature=325.591 | | Etotal =-10999.861 grad(E)=27.575 E(BOND)=1598.112 E(ANGL)=1320.377 | | E(DIHE)=2294.163 E(IMPR)=325.777 E(VDW )=572.406 E(ELEC)=-17145.841 | | E(HARM)=0.000 E(CDIH)=9.743 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 50 steps ----------------------- | E(kin)+E(total)=30.599 E(kin)=27.157 temperature=1.916 | | Etotal =37.609 grad(E)=0.270 E(BOND)=19.874 E(ANGL)=24.165 | | E(DIHE)=7.643 E(IMPR)=11.953 E(VDW )=35.417 E(ELEC)=57.056 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6235.114 E(kin)=4625.687 temperature=326.358 | | Etotal =-10860.801 grad(E)=27.799 E(BOND)=1614.666 E(ANGL)=1347.022 | | E(DIHE)=2292.606 E(IMPR)=331.341 E(VDW )=531.049 E(ELEC)=-17009.938 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=21.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.476 E(kin)=36.199 temperature=2.554 | | Etotal =133.570 grad(E)=0.312 E(BOND)=25.056 E(ANGL)=35.713 | | E(DIHE)=9.535 E(IMPR)=29.653 E(VDW )=40.754 E(ELEC)=102.453 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.01798 -0.00421 -0.00723 ang. mom. [amu A/ps] : 122725.92371 30057.32526 -82171.29351 kin. ener. [Kcal/mol] : 0.11177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-6545.542 E(kin)=4264.743 temperature=300.893 | | Etotal =-10810.286 grad(E)=28.000 E(BOND)=1598.519 E(ANGL)=1370.684 | | E(DIHE)=2285.587 E(IMPR)=476.693 E(VDW )=623.240 E(ELEC)=-17205.362 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=28.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7003.223 E(kin)=4225.681 temperature=298.137 | | Etotal =-11228.905 grad(E)=27.154 E(BOND)=1541.879 E(ANGL)=1266.361 | | E(DIHE)=2309.327 E(IMPR)=315.316 E(VDW )=559.267 E(ELEC)=-17249.433 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=23.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6879.161 E(kin)=4306.931 temperature=303.869 | | Etotal =-11186.092 grad(E)=27.139 E(BOND)=1560.016 E(ANGL)=1282.552 | | E(DIHE)=2301.292 E(IMPR)=349.455 E(VDW )=554.008 E(ELEC)=-17267.988 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=25.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.036 E(kin)=52.386 temperature=3.696 | | Etotal =106.353 grad(E)=0.263 E(BOND)=29.030 E(ANGL)=31.970 | | E(DIHE)=8.072 E(IMPR)=29.759 E(VDW )=30.522 E(ELEC)=32.793 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7128.190 E(kin)=4259.553 temperature=300.526 | | Etotal =-11387.743 grad(E)=26.964 E(BOND)=1551.805 E(ANGL)=1272.617 | | E(DIHE)=2287.863 E(IMPR)=315.408 E(VDW )=594.016 E(ELEC)=-17453.962 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=29.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7077.579 E(kin)=4268.244 temperature=301.140 | | Etotal =-11345.823 grad(E)=26.848 E(BOND)=1548.674 E(ANGL)=1263.001 | | E(DIHE)=2303.264 E(IMPR)=314.745 E(VDW )=593.675 E(ELEC)=-17399.895 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=19.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.395 E(kin)=31.250 temperature=2.205 | | Etotal =38.489 grad(E)=0.165 E(BOND)=21.639 E(ANGL)=20.739 | | E(DIHE)=6.271 E(IMPR)=9.416 E(VDW )=21.632 E(ELEC)=50.994 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6978.370 E(kin)=4287.587 temperature=302.504 | | Etotal =-11265.957 grad(E)=26.994 E(BOND)=1554.345 E(ANGL)=1272.777 | | E(DIHE)=2302.278 E(IMPR)=332.100 E(VDW )=573.841 E(ELEC)=-17333.941 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=22.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.752 E(kin)=47.271 temperature=3.335 | | Etotal =113.025 grad(E)=0.263 E(BOND)=26.224 E(ANGL)=28.665 | | E(DIHE)=7.295 E(IMPR)=28.077 E(VDW )=33.062 E(ELEC)=78.662 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7207.956 E(kin)=4254.622 temperature=300.179 | | Etotal =-11462.578 grad(E)=26.996 E(BOND)=1535.841 E(ANGL)=1272.816 | | E(DIHE)=2289.347 E(IMPR)=292.474 E(VDW )=653.005 E(ELEC)=-17551.435 | | E(HARM)=0.000 E(CDIH)=11.664 E(NCS )=0.000 E(NOE )=33.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7183.760 E(kin)=4262.481 temperature=300.733 | | Etotal =-11446.240 grad(E)=26.723 E(BOND)=1539.832 E(ANGL)=1258.876 | | E(DIHE)=2289.681 E(IMPR)=305.779 E(VDW )=644.689 E(ELEC)=-17520.419 | | E(HARM)=0.000 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=24.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.348 E(kin)=26.804 temperature=1.891 | | Etotal =29.092 grad(E)=0.259 E(BOND)=22.146 E(ANGL)=25.441 | | E(DIHE)=5.911 E(IMPR)=12.641 E(VDW )=38.390 E(ELEC)=37.722 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=7.198 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7046.833 E(kin)=4279.218 temperature=301.914 | | Etotal =-11326.052 grad(E)=26.903 E(BOND)=1549.507 E(ANGL)=1268.143 | | E(DIHE)=2298.079 E(IMPR)=323.326 E(VDW )=597.457 E(ELEC)=-17396.101 | | E(HARM)=0.000 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=23.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.867 E(kin)=43.235 temperature=3.050 | | Etotal =126.575 grad(E)=0.291 E(BOND)=25.860 E(ANGL)=28.398 | | E(DIHE)=9.077 E(IMPR)=27.070 E(VDW )=48.326 E(ELEC)=111.027 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7202.251 E(kin)=4287.826 temperature=302.521 | | Etotal =-11490.076 grad(E)=26.830 E(BOND)=1525.847 E(ANGL)=1280.206 | | E(DIHE)=2281.149 E(IMPR)=304.443 E(VDW )=703.735 E(ELEC)=-17621.127 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=26.425 | | 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)=-7207.969 E(kin)=4251.959 temperature=299.991 | | Etotal =-11459.929 grad(E)=26.682 E(BOND)=1545.336 E(ANGL)=1242.346 | | E(DIHE)=2301.788 E(IMPR)=320.045 E(VDW )=691.039 E(ELEC)=-17594.195 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.538 E(kin)=31.730 temperature=2.239 | | Etotal =33.524 grad(E)=0.287 E(BOND)=24.489 E(ANGL)=24.650 | | E(DIHE)=8.583 E(IMPR)=13.791 E(VDW )=16.961 E(ELEC)=33.775 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7087.117 E(kin)=4272.404 temperature=301.433 | | Etotal =-11359.521 grad(E)=26.848 E(BOND)=1548.465 E(ANGL)=1261.694 | | E(DIHE)=2299.006 E(IMPR)=322.506 E(VDW )=620.852 E(ELEC)=-17445.624 | | E(HARM)=0.000 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=22.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.590 E(kin)=42.344 temperature=2.987 | | Etotal =125.130 grad(E)=0.306 E(BOND)=25.588 E(ANGL)=29.690 | | E(DIHE)=9.099 E(IMPR)=24.477 E(VDW )=58.869 E(ELEC)=129.955 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=5.276 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.01815 0.02158 0.06767 ang. mom. [amu A/ps] : -9834.15213 91513.91657 195322.95699 kin. ener. [Kcal/mol] : 1.52682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-7502.048 E(kin)=3872.056 temperature=273.187 | | Etotal =-11374.103 grad(E)=27.164 E(BOND)=1500.145 E(ANGL)=1323.663 | | E(DIHE)=2281.149 E(IMPR)=402.660 E(VDW )=703.735 E(ELEC)=-17621.127 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=26.425 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7871.104 E(kin)=3916.252 temperature=276.305 | | Etotal =-11787.356 grad(E)=26.741 E(BOND)=1514.912 E(ANGL)=1189.624 | | E(DIHE)=2289.759 E(IMPR)=290.204 E(VDW )=692.390 E(ELEC)=-17801.475 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=23.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7707.786 E(kin)=3944.290 temperature=278.283 | | Etotal =-11652.076 grad(E)=26.715 E(BOND)=1509.175 E(ANGL)=1198.485 | | E(DIHE)=2296.474 E(IMPR)=305.571 E(VDW )=688.830 E(ELEC)=-17688.400 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=26.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.916 E(kin)=32.269 temperature=2.277 | | Etotal =105.928 grad(E)=0.224 E(BOND)=28.863 E(ANGL)=29.953 | | E(DIHE)=6.737 E(IMPR)=20.638 E(VDW )=15.926 E(ELEC)=68.513 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=3.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8045.674 E(kin)=3921.849 temperature=276.700 | | Etotal =-11967.523 grad(E)=25.892 E(BOND)=1467.999 E(ANGL)=1174.707 | | E(DIHE)=2284.228 E(IMPR)=293.696 E(VDW )=760.622 E(ELEC)=-17979.209 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=16.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7974.494 E(kin)=3918.556 temperature=276.468 | | Etotal =-11893.050 grad(E)=26.235 E(BOND)=1465.740 E(ANGL)=1185.346 | | E(DIHE)=2287.422 E(IMPR)=277.748 E(VDW )=693.933 E(ELEC)=-17835.738 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=23.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.692 E(kin)=23.405 temperature=1.651 | | Etotal =40.432 grad(E)=0.254 E(BOND)=19.012 E(ANGL)=15.642 | | E(DIHE)=5.171 E(IMPR)=9.419 E(VDW )=38.209 E(ELEC)=67.589 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7841.140 E(kin)=3931.423 temperature=277.376 | | Etotal =-11772.563 grad(E)=26.475 E(BOND)=1487.458 E(ANGL)=1191.915 | | E(DIHE)=2291.948 E(IMPR)=291.660 E(VDW )=691.381 E(ELEC)=-17762.069 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.070 E(kin)=30.985 temperature=2.186 | | Etotal =144.723 grad(E)=0.339 E(BOND)=32.694 E(ANGL)=24.781 | | E(DIHE)=7.520 E(IMPR)=21.233 E(VDW )=29.382 E(ELEC)=100.291 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8115.327 E(kin)=3917.164 temperature=276.370 | | Etotal =-12032.491 grad(E)=25.714 E(BOND)=1401.513 E(ANGL)=1164.418 | | E(DIHE)=2286.497 E(IMPR)=267.355 E(VDW )=763.247 E(ELEC)=-17952.219 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=23.111 | | 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)=-8066.995 E(kin)=3905.991 temperature=275.581 | | Etotal =-11972.987 grad(E)=26.064 E(BOND)=1464.179 E(ANGL)=1170.594 | | E(DIHE)=2294.436 E(IMPR)=284.590 E(VDW )=742.725 E(ELEC)=-17966.040 | | E(HARM)=0.000 E(CDIH)=11.854 E(NCS )=0.000 E(NOE )=24.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.449 E(kin)=30.481 temperature=2.151 | | Etotal =45.104 grad(E)=0.266 E(BOND)=31.352 E(ANGL)=21.391 | | E(DIHE)=8.117 E(IMPR)=9.191 E(VDW )=18.652 E(ELEC)=17.703 | | E(HARM)=0.000 E(CDIH)=2.367 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7916.425 E(kin)=3922.946 temperature=276.778 | | Etotal =-11839.371 grad(E)=26.338 E(BOND)=1479.698 E(ANGL)=1184.808 | | E(DIHE)=2292.777 E(IMPR)=289.303 E(VDW )=708.496 E(ELEC)=-17830.059 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=24.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.294 E(kin)=33.068 temperature=2.333 | | Etotal =153.519 grad(E)=0.371 E(BOND)=34.069 E(ANGL)=25.748 | | E(DIHE)=7.813 E(IMPR)=18.434 E(VDW )=35.739 E(ELEC)=126.710 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=4.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8122.638 E(kin)=3926.340 temperature=277.017 | | Etotal =-12048.977 grad(E)=25.933 E(BOND)=1432.118 E(ANGL)=1128.464 | | E(DIHE)=2289.185 E(IMPR)=293.668 E(VDW )=668.560 E(ELEC)=-17890.382 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=23.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8129.331 E(kin)=3899.160 temperature=275.099 | | Etotal =-12028.491 grad(E)=25.982 E(BOND)=1453.475 E(ANGL)=1162.322 | | E(DIHE)=2282.432 E(IMPR)=284.920 E(VDW )=696.468 E(ELEC)=-17939.234 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=23.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.607 E(kin)=28.240 temperature=1.992 | | Etotal =32.771 grad(E)=0.201 E(BOND)=23.050 E(ANGL)=23.100 | | E(DIHE)=5.845 E(IMPR)=13.862 E(VDW )=49.957 E(ELEC)=53.200 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=1.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7969.652 E(kin)=3916.999 temperature=276.358 | | Etotal =-11886.651 grad(E)=26.249 E(BOND)=1473.142 E(ANGL)=1179.187 | | E(DIHE)=2290.191 E(IMPR)=288.207 E(VDW )=705.489 E(ELEC)=-17857.353 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=24.386 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.764 E(kin)=33.550 temperature=2.367 | | Etotal =157.005 grad(E)=0.370 E(BOND)=33.649 E(ANGL)=26.934 | | E(DIHE)=8.625 E(IMPR)=17.507 E(VDW )=40.113 E(ELEC)=122.409 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.01609 0.00050 -0.00023 ang. mom. [amu A/ps] : 41691.95326 60071.87826 21446.46891 kin. ener. [Kcal/mol] : 0.07361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-8400.216 E(kin)=3547.633 temperature=250.298 | | Etotal =-11947.849 grad(E)=26.405 E(BOND)=1408.372 E(ANGL)=1168.740 | | E(DIHE)=2289.185 E(IMPR)=378.267 E(VDW )=668.560 E(ELEC)=-17890.382 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=23.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8835.129 E(kin)=3575.595 temperature=252.271 | | Etotal =-12410.723 grad(E)=25.376 E(BOND)=1341.459 E(ANGL)=1080.891 | | E(DIHE)=2301.438 E(IMPR)=267.992 E(VDW )=760.628 E(ELEC)=-18189.324 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=18.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8658.858 E(kin)=3597.277 temperature=253.801 | | Etotal =-12256.135 grad(E)=25.497 E(BOND)=1395.385 E(ANGL)=1102.234 | | E(DIHE)=2293.805 E(IMPR)=276.416 E(VDW )=696.484 E(ELEC)=-18050.520 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=23.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.362 E(kin)=35.185 temperature=2.482 | | Etotal =118.593 grad(E)=0.292 E(BOND)=27.716 E(ANGL)=32.495 | | E(DIHE)=3.545 E(IMPR)=21.718 E(VDW )=40.621 E(ELEC)=94.963 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8908.960 E(kin)=3461.646 temperature=244.231 | | Etotal =-12370.607 grad(E)=25.550 E(BOND)=1404.224 E(ANGL)=1100.549 | | E(DIHE)=2272.347 E(IMPR)=280.541 E(VDW )=899.968 E(ELEC)=-18358.901 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=22.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8897.048 E(kin)=3549.590 temperature=250.436 | | Etotal =-12446.638 grad(E)=25.128 E(BOND)=1370.164 E(ANGL)=1067.436 | | E(DIHE)=2291.823 E(IMPR)=270.009 E(VDW )=798.165 E(ELEC)=-18275.360 | | E(HARM)=0.000 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=21.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.214 E(kin)=27.728 temperature=1.956 | | Etotal =33.997 grad(E)=0.192 E(BOND)=21.093 E(ANGL)=19.580 | | E(DIHE)=9.604 E(IMPR)=13.314 E(VDW )=39.031 E(ELEC)=47.883 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8777.953 E(kin)=3573.434 temperature=252.118 | | Etotal =-12351.387 grad(E)=25.312 E(BOND)=1382.774 E(ANGL)=1084.835 | | E(DIHE)=2292.814 E(IMPR)=273.213 E(VDW )=747.325 E(ELEC)=-18162.940 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=22.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.873 E(kin)=39.648 temperature=2.797 | | Etotal =129.162 grad(E)=0.308 E(BOND)=27.669 E(ANGL)=31.975 | | E(DIHE)=7.307 E(IMPR)=18.296 E(VDW )=64.587 E(ELEC)=135.254 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=3.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8990.841 E(kin)=3549.632 temperature=250.439 | | Etotal =-12540.473 grad(E)=25.020 E(BOND)=1344.522 E(ANGL)=1052.156 | | E(DIHE)=2299.498 E(IMPR)=275.528 E(VDW )=847.210 E(ELEC)=-18389.604 | | E(HARM)=0.000 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=19.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8967.221 E(kin)=3555.356 temperature=250.843 | | Etotal =-12522.577 grad(E)=24.994 E(BOND)=1365.592 E(ANGL)=1062.102 | | E(DIHE)=2285.719 E(IMPR)=263.834 E(VDW )=870.095 E(ELEC)=-18402.890 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=22.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.935 E(kin)=28.288 temperature=1.996 | | Etotal =36.685 grad(E)=0.205 E(BOND)=22.438 E(ANGL)=18.128 | | E(DIHE)=11.730 E(IMPR)=12.851 E(VDW )=15.151 E(ELEC)=18.247 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=2.246 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8841.042 E(kin)=3567.408 temperature=251.693 | | Etotal =-12408.450 grad(E)=25.206 E(BOND)=1377.047 E(ANGL)=1077.257 | | E(DIHE)=2290.449 E(IMPR)=270.086 E(VDW )=788.248 E(ELEC)=-18242.924 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=22.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.826 E(kin)=37.246 temperature=2.628 | | Etotal =134.473 grad(E)=0.316 E(BOND)=27.273 E(ANGL)=30.099 | | E(DIHE)=9.625 E(IMPR)=17.256 E(VDW )=78.784 E(ELEC)=158.434 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=3.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9055.066 E(kin)=3558.492 temperature=251.064 | | Etotal =-12613.558 grad(E)=24.758 E(BOND)=1365.780 E(ANGL)=1044.739 | | E(DIHE)=2291.487 E(IMPR)=251.722 E(VDW )=875.190 E(ELEC)=-18472.972 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9009.969 E(kin)=3551.217 temperature=250.551 | | Etotal =-12561.186 grad(E)=24.917 E(BOND)=1362.648 E(ANGL)=1058.946 | | E(DIHE)=2298.069 E(IMPR)=267.916 E(VDW )=854.741 E(ELEC)=-18432.161 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=20.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.460 E(kin)=21.847 temperature=1.541 | | Etotal =37.072 grad(E)=0.169 E(BOND)=17.781 E(ANGL)=16.736 | | E(DIHE)=5.684 E(IMPR)=12.673 E(VDW )=18.101 E(ELEC)=33.262 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=1.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8883.274 E(kin)=3563.360 temperature=251.408 | | Etotal =-12446.634 grad(E)=25.134 E(BOND)=1373.447 E(ANGL)=1072.679 | | E(DIHE)=2292.354 E(IMPR)=269.544 E(VDW )=804.871 E(ELEC)=-18290.233 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=22.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.354 E(kin)=34.770 temperature=2.453 | | Etotal =135.203 grad(E)=0.313 E(BOND)=25.996 E(ANGL)=28.502 | | E(DIHE)=9.405 E(IMPR)=16.259 E(VDW )=74.607 E(ELEC)=160.677 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=2.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.00690 0.00002 0.00582 ang. mom. [amu A/ps] : 295615.32829 -89716.85387 96439.12557 kin. ener. [Kcal/mol] : 0.02315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-9360.023 E(kin)=3164.809 temperature=223.288 | | Etotal =-12524.831 grad(E)=25.408 E(BOND)=1342.931 E(ANGL)=1082.426 | | E(DIHE)=2291.487 E(IMPR)=325.610 E(VDW )=875.190 E(ELEC)=-18472.972 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9713.610 E(kin)=3218.396 temperature=227.069 | | Etotal =-12932.006 grad(E)=24.459 E(BOND)=1294.061 E(ANGL)=966.839 | | E(DIHE)=2295.933 E(IMPR)=260.271 E(VDW )=844.579 E(ELEC)=-18624.119 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=23.284 | | 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)=-9554.757 E(kin)=3233.675 temperature=228.147 | | Etotal =-12788.432 grad(E)=24.658 E(BOND)=1316.921 E(ANGL)=1005.853 | | E(DIHE)=2302.723 E(IMPR)=260.265 E(VDW )=831.171 E(ELEC)=-18534.185 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=21.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.167 E(kin)=22.478 temperature=1.586 | | Etotal =97.660 grad(E)=0.256 E(BOND)=24.248 E(ANGL)=23.573 | | E(DIHE)=9.120 E(IMPR)=10.848 E(VDW )=21.871 E(ELEC)=57.437 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=1.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9799.200 E(kin)=3181.297 temperature=224.452 | | Etotal =-12980.496 grad(E)=24.094 E(BOND)=1309.240 E(ANGL)=964.757 | | E(DIHE)=2272.272 E(IMPR)=251.346 E(VDW )=971.058 E(ELEC)=-18779.972 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=26.112 | | 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)=-9784.031 E(kin)=3198.029 temperature=225.632 | | Etotal =-12982.061 grad(E)=24.234 E(BOND)=1298.325 E(ANGL)=978.507 | | E(DIHE)=2283.079 E(IMPR)=245.345 E(VDW )=885.143 E(ELEC)=-18703.127 | | E(HARM)=0.000 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=21.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.126 E(kin)=23.209 temperature=1.637 | | Etotal =36.962 grad(E)=0.183 E(BOND)=20.949 E(ANGL)=15.860 | | E(DIHE)=8.020 E(IMPR)=10.281 E(VDW )=55.411 E(ELEC)=58.334 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9669.394 E(kin)=3215.852 temperature=226.890 | | Etotal =-12885.246 grad(E)=24.446 E(BOND)=1307.623 E(ANGL)=992.180 | | E(DIHE)=2292.901 E(IMPR)=252.805 E(VDW )=858.157 E(ELEC)=-18618.656 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.767 E(kin)=28.976 temperature=2.044 | | Etotal =121.757 grad(E)=0.307 E(BOND)=24.492 E(ANGL)=24.302 | | E(DIHE)=13.047 E(IMPR)=12.936 E(VDW )=50.026 E(ELEC)=102.403 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=3.546 | | 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 601478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9807.898 E(kin)=3184.885 temperature=224.705 | | Etotal =-12992.783 grad(E)=24.133 E(BOND)=1304.895 E(ANGL)=958.434 | | E(DIHE)=2287.914 E(IMPR)=254.369 E(VDW )=849.115 E(ELEC)=-18683.588 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=22.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9822.052 E(kin)=3190.410 temperature=225.095 | | Etotal =-13012.462 grad(E)=24.137 E(BOND)=1287.667 E(ANGL)=959.694 | | E(DIHE)=2284.981 E(IMPR)=256.303 E(VDW )=892.253 E(ELEC)=-18721.773 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=19.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.177 E(kin)=24.658 temperature=1.740 | | Etotal =28.832 grad(E)=0.171 E(BOND)=24.857 E(ANGL)=15.306 | | E(DIHE)=5.772 E(IMPR)=8.969 E(VDW )=34.036 E(ELEC)=48.230 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9720.280 E(kin)=3207.371 temperature=226.291 | | Etotal =-12927.652 grad(E)=24.343 E(BOND)=1300.971 E(ANGL)=981.351 | | E(DIHE)=2290.261 E(IMPR)=253.971 E(VDW )=869.522 E(ELEC)=-18653.029 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=20.580 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.729 E(kin)=30.104 temperature=2.124 | | Etotal =117.289 grad(E)=0.307 E(BOND)=26.351 E(ANGL)=26.577 | | E(DIHE)=11.770 E(IMPR)=11.878 E(VDW )=48.093 E(ELEC)=100.644 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9790.081 E(kin)=3169.798 temperature=223.640 | | Etotal =-12959.879 grad(E)=24.239 E(BOND)=1345.252 E(ANGL)=954.185 | | E(DIHE)=2281.988 E(IMPR)=272.261 E(VDW )=868.163 E(ELEC)=-18708.259 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=18.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9806.864 E(kin)=3186.577 temperature=224.824 | | Etotal =-12993.441 grad(E)=24.128 E(BOND)=1284.621 E(ANGL)=979.825 | | E(DIHE)=2287.435 E(IMPR)=257.291 E(VDW )=860.730 E(ELEC)=-18693.654 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=23.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.453 E(kin)=21.587 temperature=1.523 | | Etotal =24.423 grad(E)=0.208 E(BOND)=20.717 E(ANGL)=22.907 | | E(DIHE)=5.770 E(IMPR)=9.346 E(VDW )=13.216 E(ELEC)=16.540 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=3.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9741.926 E(kin)=3202.173 temperature=225.925 | | Etotal =-12944.099 grad(E)=24.289 E(BOND)=1296.884 E(ANGL)=980.970 | | E(DIHE)=2289.554 E(IMPR)=254.801 E(VDW )=867.324 E(ELEC)=-18663.185 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=21.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.688 E(kin)=29.619 temperature=2.090 | | Etotal =106.199 grad(E)=0.300 E(BOND)=26.042 E(ANGL)=25.717 | | E(DIHE)=10.664 E(IMPR)=11.389 E(VDW )=42.342 E(ELEC)=89.301 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.01466 -0.01068 0.00273 ang. mom. [amu A/ps] : -28239.32624 -15843.67984 -5536.58506 kin. ener. [Kcal/mol] : 0.09559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-10116.229 E(kin)=2807.671 temperature=198.091 | | Etotal =-12923.901 grad(E)=24.432 E(BOND)=1326.018 E(ANGL)=991.475 | | E(DIHE)=2281.988 E(IMPR)=290.182 E(VDW )=868.163 E(ELEC)=-18708.259 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=18.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10475.726 E(kin)=2854.036 temperature=201.362 | | Etotal =-13329.762 grad(E)=22.808 E(BOND)=1234.689 E(ANGL)=872.912 | | E(DIHE)=2294.189 E(IMPR)=249.513 E(VDW )=924.911 E(ELEC)=-18942.088 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=27.193 | | 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)=-10343.444 E(kin)=2878.847 temperature=203.113 | | Etotal =-13222.291 grad(E)=23.059 E(BOND)=1228.951 E(ANGL)=905.647 | | E(DIHE)=2289.570 E(IMPR)=248.273 E(VDW )=893.320 E(ELEC)=-18818.130 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=22.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.338 E(kin)=31.777 temperature=2.242 | | Etotal =89.806 grad(E)=0.320 E(BOND)=26.289 E(ANGL)=24.187 | | E(DIHE)=6.676 E(IMPR)=11.497 E(VDW )=22.868 E(ELEC)=90.668 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=2.606 | | 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 606290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10591.050 E(kin)=2840.292 temperature=200.393 | | Etotal =-13431.342 grad(E)=22.669 E(BOND)=1219.909 E(ANGL)=889.369 | | E(DIHE)=2282.977 E(IMPR)=234.013 E(VDW )=935.368 E(ELEC)=-19018.810 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=20.983 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10540.065 E(kin)=2848.508 temperature=200.972 | | Etotal =-13388.573 grad(E)=22.653 E(BOND)=1209.277 E(ANGL)=870.280 | | E(DIHE)=2291.315 E(IMPR)=231.346 E(VDW )=907.456 E(ELEC)=-18927.769 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=22.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.919 E(kin)=20.772 temperature=1.466 | | Etotal =40.713 grad(E)=0.141 E(BOND)=33.318 E(ANGL)=16.015 | | E(DIHE)=5.175 E(IMPR)=11.254 E(VDW )=14.553 E(ELEC)=42.059 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10441.755 E(kin)=2863.677 temperature=202.042 | | Etotal =-13305.432 grad(E)=22.856 E(BOND)=1219.114 E(ANGL)=887.964 | | E(DIHE)=2290.443 E(IMPR)=239.809 E(VDW )=900.388 E(ELEC)=-18872.950 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.062 E(kin)=30.834 temperature=2.175 | | Etotal =108.507 grad(E)=0.320 E(BOND)=31.581 E(ANGL)=27.082 | | E(DIHE)=6.036 E(IMPR)=14.179 E(VDW )=20.428 E(ELEC)=89.443 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=2.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10640.357 E(kin)=2866.645 temperature=202.252 | | Etotal =-13507.002 grad(E)=22.168 E(BOND)=1163.157 E(ANGL)=865.689 | | E(DIHE)=2282.463 E(IMPR)=229.477 E(VDW )=983.148 E(ELEC)=-19053.828 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=17.943 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10632.960 E(kin)=2840.812 temperature=200.429 | | Etotal =-13473.773 grad(E)=22.474 E(BOND)=1205.003 E(ANGL)=871.987 | | E(DIHE)=2286.971 E(IMPR)=220.558 E(VDW )=947.085 E(ELEC)=-19032.735 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=18.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.144 E(kin)=20.988 temperature=1.481 | | Etotal =18.451 grad(E)=0.165 E(BOND)=29.967 E(ANGL)=16.997 | | E(DIHE)=5.026 E(IMPR)=7.487 E(VDW )=23.540 E(ELEC)=28.255 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10505.490 E(kin)=2856.056 temperature=201.505 | | Etotal =-13361.546 grad(E)=22.729 E(BOND)=1214.410 E(ANGL)=882.638 | | E(DIHE)=2289.286 E(IMPR)=233.392 E(VDW )=915.954 E(ELEC)=-18926.212 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=21.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.610 E(kin)=29.947 temperature=2.113 | | Etotal =119.416 grad(E)=0.331 E(BOND)=31.757 E(ANGL)=25.337 | | E(DIHE)=5.949 E(IMPR)=15.332 E(VDW )=30.781 E(ELEC)=106.175 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=3.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10693.792 E(kin)=2844.352 temperature=200.679 | | Etotal =-13538.143 grad(E)=22.247 E(BOND)=1186.027 E(ANGL)=876.694 | | E(DIHE)=2289.424 E(IMPR)=218.403 E(VDW )=951.596 E(ELEC)=-19088.725 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10669.701 E(kin)=2841.309 temperature=200.464 | | Etotal =-13511.011 grad(E)=22.407 E(BOND)=1203.309 E(ANGL)=878.346 | | E(DIHE)=2288.673 E(IMPR)=221.779 E(VDW )=988.948 E(ELEC)=-19118.480 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=19.172 | | 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)=21.717 E(kin)=21.981 temperature=1.551 | | Etotal =28.848 grad(E)=0.123 E(BOND)=27.599 E(ANGL)=15.850 | | E(DIHE)=3.875 E(IMPR)=8.416 E(VDW )=32.893 E(ELEC)=40.182 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=0.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10546.543 E(kin)=2852.369 temperature=201.245 | | Etotal =-13398.912 grad(E)=22.648 E(BOND)=1211.635 E(ANGL)=881.565 | | E(DIHE)=2289.133 E(IMPR)=230.489 E(VDW )=934.202 E(ELEC)=-18974.279 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=20.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.199 E(kin)=28.882 temperature=2.038 | | Etotal =122.849 grad(E)=0.325 E(BOND)=31.143 E(ANGL)=23.404 | | E(DIHE)=5.510 E(IMPR)=14.809 E(VDW )=44.499 E(ELEC)=125.658 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.338 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.00091 0.02956 -0.00907 ang. mom. [amu A/ps] : 56428.70341 150336.10912 39648.39996 kin. ener. [Kcal/mol] : 0.27183 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-11084.425 E(kin)=2431.160 temperature=171.527 | | Etotal =-13515.586 grad(E)=22.308 E(BOND)=1167.372 E(ANGL)=911.973 | | E(DIHE)=2289.424 E(IMPR)=224.337 E(VDW )=951.596 E(ELEC)=-19088.725 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11383.327 E(kin)=2508.014 temperature=176.949 | | Etotal =-13891.342 grad(E)=21.247 E(BOND)=1088.841 E(ANGL)=798.275 | | E(DIHE)=2289.867 E(IMPR)=210.246 E(VDW )=1024.837 E(ELEC)=-19329.827 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=18.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11261.070 E(kin)=2518.056 temperature=177.658 | | Etotal =-13779.126 grad(E)=21.664 E(BOND)=1138.823 E(ANGL)=817.005 | | E(DIHE)=2294.857 E(IMPR)=215.918 E(VDW )=974.156 E(ELEC)=-19246.177 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.533 E(kin)=27.437 temperature=1.936 | | Etotal =98.761 grad(E)=0.250 E(BOND)=20.800 E(ANGL)=33.373 | | E(DIHE)=5.832 E(IMPR)=8.610 E(VDW )=29.060 E(ELEC)=82.454 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11495.568 E(kin)=2447.986 temperature=172.714 | | Etotal =-13943.555 grad(E)=21.453 E(BOND)=1138.911 E(ANGL)=792.760 | | E(DIHE)=2281.580 E(IMPR)=202.433 E(VDW )=999.451 E(ELEC)=-19384.506 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=22.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11439.793 E(kin)=2493.286 temperature=175.910 | | Etotal =-13933.079 grad(E)=21.339 E(BOND)=1123.590 E(ANGL)=795.199 | | E(DIHE)=2281.481 E(IMPR)=206.677 E(VDW )=1017.025 E(ELEC)=-19386.993 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=21.459 | | 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)=35.761 E(kin)=16.306 temperature=1.150 | | Etotal =38.114 grad(E)=0.170 E(BOND)=15.564 E(ANGL)=15.111 | | E(DIHE)=6.627 E(IMPR)=6.265 E(VDW )=25.971 E(ELEC)=15.023 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11350.431 E(kin)=2505.671 temperature=176.784 | | Etotal =-13856.102 grad(E)=21.501 E(BOND)=1131.207 E(ANGL)=806.102 | | E(DIHE)=2288.169 E(IMPR)=211.298 E(VDW )=995.591 E(ELEC)=-19316.585 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=20.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.477 E(kin)=25.744 temperature=1.816 | | Etotal =107.371 grad(E)=0.269 E(BOND)=19.886 E(ANGL)=28.106 | | E(DIHE)=9.148 E(IMPR)=8.834 E(VDW )=34.913 E(ELEC)=92.030 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11540.814 E(kin)=2492.809 temperature=175.876 | | Etotal =-14033.623 grad(E)=21.080 E(BOND)=1098.482 E(ANGL)=775.972 | | E(DIHE)=2294.566 E(IMPR)=204.909 E(VDW )=1010.607 E(ELEC)=-19453.099 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=28.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11498.902 E(kin)=2486.738 temperature=175.448 | | Etotal =-13985.640 grad(E)=21.222 E(BOND)=1118.884 E(ANGL)=782.537 | | E(DIHE)=2286.017 E(IMPR)=209.710 E(VDW )=1008.287 E(ELEC)=-19419.153 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=21.248 | | 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)=17.730 E(kin)=15.444 temperature=1.090 | | Etotal =27.218 grad(E)=0.157 E(BOND)=16.831 E(ANGL)=15.772 | | E(DIHE)=6.969 E(IMPR)=8.848 E(VDW )=13.746 E(ELEC)=23.824 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=2.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11399.921 E(kin)=2499.360 temperature=176.339 | | Etotal =-13899.281 grad(E)=21.408 E(BOND)=1127.099 E(ANGL)=798.247 | | E(DIHE)=2287.452 E(IMPR)=210.769 E(VDW )=999.823 E(ELEC)=-19350.774 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=20.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.160 E(kin)=24.515 temperature=1.730 | | Etotal =107.989 grad(E)=0.271 E(BOND)=19.794 E(ANGL)=27.073 | | E(DIHE)=8.545 E(IMPR)=8.870 E(VDW )=30.190 E(ELEC)=90.407 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=2.853 | | 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 612828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11536.412 E(kin)=2502.058 temperature=176.529 | | Etotal =-14038.470 grad(E)=21.043 E(BOND)=1107.249 E(ANGL)=784.213 | | E(DIHE)=2297.686 E(IMPR)=210.526 E(VDW )=1072.513 E(ELEC)=-19535.035 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=17.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11524.274 E(kin)=2479.989 temperature=174.972 | | Etotal =-14004.263 grad(E)=21.166 E(BOND)=1121.556 E(ANGL)=788.481 | | E(DIHE)=2289.148 E(IMPR)=203.627 E(VDW )=1052.784 E(ELEC)=-19487.847 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=20.216 | | 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)=8.451 E(kin)=13.650 temperature=0.963 | | Etotal =14.292 grad(E)=0.113 E(BOND)=16.178 E(ANGL)=15.319 | | E(DIHE)=5.067 E(IMPR)=7.370 E(VDW )=25.437 E(ELEC)=32.236 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11431.010 E(kin)=2494.517 temperature=175.997 | | Etotal =-13925.527 grad(E)=21.348 E(BOND)=1125.713 E(ANGL)=795.805 | | E(DIHE)=2287.876 E(IMPR)=208.983 E(VDW )=1013.063 E(ELEC)=-19385.043 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=20.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.013 E(kin)=23.826 temperature=1.681 | | Etotal =104.229 grad(E)=0.264 E(BOND)=19.106 E(ANGL)=25.025 | | E(DIHE)=7.856 E(IMPR)=9.064 E(VDW )=37.030 E(ELEC)=99.563 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.00925 0.03527 -0.00747 ang. mom. [amu A/ps] : 22523.14083 -82766.67304 92577.69785 kin. ener. [Kcal/mol] : 0.39352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-11876.790 E(kin)=2132.730 temperature=150.472 | | Etotal =-14009.520 grad(E)=21.178 E(BOND)=1098.932 E(ANGL)=815.244 | | E(DIHE)=2297.686 E(IMPR)=216.761 E(VDW )=1072.513 E(ELEC)=-19535.035 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=17.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12214.293 E(kin)=2149.118 temperature=151.628 | | Etotal =-14363.410 grad(E)=19.791 E(BOND)=1032.589 E(ANGL)=716.195 | | E(DIHE)=2291.780 E(IMPR)=186.482 E(VDW )=1038.009 E(ELEC)=-19659.361 | | E(HARM)=0.000 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=21.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12092.085 E(kin)=2167.081 temperature=152.895 | | Etotal =-14259.166 grad(E)=20.009 E(BOND)=1057.417 E(ANGL)=730.458 | | E(DIHE)=2288.787 E(IMPR)=198.130 E(VDW )=1009.213 E(ELEC)=-19569.974 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=19.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.397 E(kin)=23.968 temperature=1.691 | | Etotal =84.555 grad(E)=0.310 E(BOND)=16.207 E(ANGL)=19.685 | | E(DIHE)=3.497 E(IMPR)=7.512 E(VDW )=32.381 E(ELEC)=59.955 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=1.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12297.654 E(kin)=2106.469 temperature=148.619 | | Etotal =-14404.123 grad(E)=19.725 E(BOND)=1030.712 E(ANGL)=732.183 | | E(DIHE)=2287.322 E(IMPR)=180.251 E(VDW )=1117.571 E(ELEC)=-19778.719 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=20.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12269.983 E(kin)=2135.319 temperature=150.654 | | Etotal =-14405.302 grad(E)=19.646 E(BOND)=1039.571 E(ANGL)=705.863 | | E(DIHE)=2289.385 E(IMPR)=187.505 E(VDW )=1077.922 E(ELEC)=-19732.042 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=19.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.155 E(kin)=15.463 temperature=1.091 | | Etotal =22.004 grad(E)=0.180 E(BOND)=14.715 E(ANGL)=11.756 | | E(DIHE)=4.358 E(IMPR)=7.267 E(VDW )=35.032 E(ELEC)=54.119 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12181.034 E(kin)=2151.200 temperature=151.775 | | Etotal =-14332.234 grad(E)=19.828 E(BOND)=1048.494 E(ANGL)=718.161 | | E(DIHE)=2289.086 E(IMPR)=192.818 E(VDW )=1043.567 E(ELEC)=-19651.008 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=19.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.856 E(kin)=25.671 temperature=1.811 | | Etotal =95.686 grad(E)=0.312 E(BOND)=17.867 E(ANGL)=20.349 | | E(DIHE)=3.962 E(IMPR)=9.102 E(VDW )=48.147 E(ELEC)=99.137 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=1.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12350.008 E(kin)=2140.796 temperature=151.041 | | Etotal =-14490.803 grad(E)=19.283 E(BOND)=1000.693 E(ANGL)=696.037 | | E(DIHE)=2296.714 E(IMPR)=185.413 E(VDW )=1094.615 E(ELEC)=-19793.623 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=22.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12325.311 E(kin)=2132.870 temperature=150.481 | | Etotal =-14458.181 grad(E)=19.521 E(BOND)=1036.980 E(ANGL)=709.830 | | E(DIHE)=2285.166 E(IMPR)=181.176 E(VDW )=1101.525 E(ELEC)=-19801.317 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=21.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.199 E(kin)=11.466 temperature=0.809 | | Etotal =21.919 grad(E)=0.157 E(BOND)=15.732 E(ANGL)=13.064 | | E(DIHE)=7.067 E(IMPR)=6.671 E(VDW )=13.956 E(ELEC)=25.396 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=1.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12229.127 E(kin)=2145.090 temperature=151.344 | | Etotal =-14374.217 grad(E)=19.725 E(BOND)=1044.656 E(ANGL)=715.384 | | E(DIHE)=2287.779 E(IMPR)=188.937 E(VDW )=1062.887 E(ELEC)=-19701.111 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=20.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.090 E(kin)=23.618 temperature=1.666 | | Etotal =98.940 grad(E)=0.307 E(BOND)=18.022 E(ANGL)=18.665 | | E(DIHE)=5.525 E(IMPR)=10.009 E(VDW )=48.547 E(ELEC)=108.571 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=1.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12329.610 E(kin)=2135.649 temperature=150.678 | | Etotal =-14465.260 grad(E)=19.369 E(BOND)=1042.820 E(ANGL)=699.659 | | E(DIHE)=2290.815 E(IMPR)=191.528 E(VDW )=1108.704 E(ELEC)=-19828.289 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=20.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12343.486 E(kin)=2123.532 temperature=149.823 | | Etotal =-14467.018 grad(E)=19.486 E(BOND)=1035.816 E(ANGL)=704.166 | | E(DIHE)=2288.378 E(IMPR)=186.740 E(VDW )=1097.899 E(ELEC)=-19806.669 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=20.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.283 E(kin)=11.568 temperature=0.816 | | Etotal =14.258 grad(E)=0.153 E(BOND)=12.905 E(ANGL)=12.899 | | E(DIHE)=3.889 E(IMPR)=5.703 E(VDW )=14.602 E(ELEC)=20.016 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=1.492 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12257.717 E(kin)=2139.700 temperature=150.963 | | Etotal =-14397.417 grad(E)=19.666 E(BOND)=1042.446 E(ANGL)=712.579 | | E(DIHE)=2287.929 E(IMPR)=188.388 E(VDW )=1071.640 E(ELEC)=-19727.500 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=20.372 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.924 E(kin)=23.215 temperature=1.638 | | Etotal =94.907 grad(E)=0.295 E(BOND)=17.317 E(ANGL)=18.068 | | E(DIHE)=5.171 E(IMPR)=9.175 E(VDW )=45.285 E(ELEC)=105.025 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=1.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.03799 -0.01503 0.01020 ang. mom. [amu A/ps] :-122132.53231 -47099.62660 -9894.60570 kin. ener. [Kcal/mol] : 0.50386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-12633.540 E(kin)=1797.596 temperature=126.827 | | Etotal =-14431.136 grad(E)=19.558 E(BOND)=1042.820 E(ANGL)=729.107 | | E(DIHE)=2290.815 E(IMPR)=196.203 E(VDW )=1108.704 E(ELEC)=-19828.289 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=20.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13067.629 E(kin)=1810.708 temperature=127.752 | | Etotal =-14878.337 grad(E)=17.914 E(BOND)=939.676 E(ANGL)=631.219 | | E(DIHE)=2306.657 E(IMPR)=169.184 E(VDW )=1076.009 E(ELEC)=-20026.172 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=18.198 | | 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)=-12894.287 E(kin)=1824.785 temperature=128.745 | | Etotal =-14719.072 grad(E)=18.460 E(BOND)=981.533 E(ANGL)=655.072 | | E(DIHE)=2298.971 E(IMPR)=179.111 E(VDW )=1097.302 E(ELEC)=-19956.546 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.954 E(kin)=22.357 temperature=1.577 | | Etotal =115.753 grad(E)=0.376 E(BOND)=20.726 E(ANGL)=27.528 | | E(DIHE)=5.736 E(IMPR)=8.319 E(VDW )=9.903 E(ELEC)=72.870 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=1.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13098.240 E(kin)=1770.887 temperature=124.942 | | Etotal =-14869.127 grad(E)=18.040 E(BOND)=948.457 E(ANGL)=661.132 | | E(DIHE)=2289.816 E(IMPR)=165.481 E(VDW )=1135.632 E(ELEC)=-20095.799 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=19.703 | | 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)=-13091.874 E(kin)=1774.605 temperature=125.205 | | Etotal =-14866.479 grad(E)=17.963 E(BOND)=960.389 E(ANGL)=642.386 | | E(DIHE)=2295.706 E(IMPR)=167.151 E(VDW )=1102.077 E(ELEC)=-20061.922 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=21.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.012 E(kin)=13.107 temperature=0.925 | | Etotal =13.129 grad(E)=0.151 E(BOND)=13.288 E(ANGL)=11.214 | | E(DIHE)=8.922 E(IMPR)=7.048 E(VDW )=20.861 E(ELEC)=26.892 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12993.080 E(kin)=1799.695 temperature=126.975 | | Etotal =-14792.776 grad(E)=18.211 E(BOND)=970.961 E(ANGL)=648.729 | | E(DIHE)=2297.338 E(IMPR)=173.131 E(VDW )=1099.690 E(ELEC)=-20009.234 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=20.260 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.494 E(kin)=31.070 temperature=2.192 | | Etotal =110.534 grad(E)=0.379 E(BOND)=20.368 E(ANGL)=21.955 | | E(DIHE)=7.676 E(IMPR)=9.757 E(VDW )=16.502 E(ELEC)=76.110 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13169.116 E(kin)=1765.569 temperature=124.567 | | Etotal =-14934.685 grad(E)=17.743 E(BOND)=941.802 E(ANGL)=615.173 | | E(DIHE)=2289.791 E(IMPR)=182.998 E(VDW )=1183.969 E(ELEC)=-20175.403 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13147.385 E(kin)=1780.147 temperature=125.596 | | Etotal =-14927.532 grad(E)=17.810 E(BOND)=951.118 E(ANGL)=624.595 | | E(DIHE)=2289.898 E(IMPR)=169.196 E(VDW )=1143.989 E(ELEC)=-20132.025 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=19.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.327 E(kin)=10.677 temperature=0.753 | | Etotal =15.933 grad(E)=0.147 E(BOND)=11.344 E(ANGL)=12.721 | | E(DIHE)=3.793 E(IMPR)=6.757 E(VDW )=21.925 E(ELEC)=22.225 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=2.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13044.515 E(kin)=1793.179 temperature=126.515 | | Etotal =-14837.695 grad(E)=18.078 E(BOND)=964.347 E(ANGL)=640.684 | | E(DIHE)=2294.858 E(IMPR)=171.819 E(VDW )=1114.456 E(ELEC)=-20050.164 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=19.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.601 E(kin)=27.685 temperature=1.953 | | Etotal =110.748 grad(E)=0.373 E(BOND)=20.173 E(ANGL)=22.466 | | E(DIHE)=7.508 E(IMPR)=9.063 E(VDW )=27.890 E(ELEC)=85.890 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13146.650 E(kin)=1764.966 temperature=124.525 | | Etotal =-14911.616 grad(E)=17.881 E(BOND)=962.557 E(ANGL)=628.648 | | E(DIHE)=2297.817 E(IMPR)=163.919 E(VDW )=1205.503 E(ELEC)=-20191.980 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=17.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13165.126 E(kin)=1768.990 temperature=124.808 | | Etotal =-14934.116 grad(E)=17.783 E(BOND)=950.974 E(ANGL)=623.224 | | E(DIHE)=2292.658 E(IMPR)=169.900 E(VDW )=1168.370 E(ELEC)=-20163.226 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=18.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.251 E(kin)=10.681 temperature=0.754 | | Etotal =13.658 grad(E)=0.132 E(BOND)=13.321 E(ANGL)=13.739 | | E(DIHE)=3.731 E(IMPR)=7.433 E(VDW )=24.165 E(ELEC)=25.328 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=1.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13074.668 E(kin)=1787.132 temperature=126.088 | | Etotal =-14861.800 grad(E)=18.004 E(BOND)=961.004 E(ANGL)=636.319 | | E(DIHE)=2294.308 E(IMPR)=171.340 E(VDW )=1127.935 E(ELEC)=-20078.430 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=19.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.995 E(kin)=26.704 temperature=1.884 | | Etotal =104.827 grad(E)=0.353 E(BOND)=19.573 E(ANGL)=21.975 | | E(DIHE)=6.831 E(IMPR)=8.723 E(VDW )=35.699 E(ELEC)=89.944 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=2.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.00431 0.00730 -0.01141 ang. mom. [amu A/ps] : 34128.04989 -56731.31975 -63610.08395 kin. ener. [Kcal/mol] : 0.05741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-13476.935 E(kin)=1411.328 temperature=99.574 | | Etotal =-14888.263 grad(E)=18.007 E(BOND)=962.557 E(ANGL)=652.001 | | E(DIHE)=2297.817 E(IMPR)=163.919 E(VDW )=1205.503 E(ELEC)=-20191.980 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=17.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13870.877 E(kin)=1426.954 temperature=100.677 | | Etotal =-15297.830 grad(E)=16.131 E(BOND)=856.907 E(ANGL)=534.928 | | E(DIHE)=2288.859 E(IMPR)=167.225 E(VDW )=1180.582 E(ELEC)=-20353.214 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=21.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13719.150 E(kin)=1465.258 temperature=103.379 | | Etotal =-15184.408 grad(E)=16.573 E(BOND)=891.056 E(ANGL)=568.425 | | E(DIHE)=2291.065 E(IMPR)=164.391 E(VDW )=1139.449 E(ELEC)=-20262.729 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=18.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.214 E(kin)=27.685 temperature=1.953 | | Etotal =104.227 grad(E)=0.398 E(BOND)=19.772 E(ANGL)=26.740 | | E(DIHE)=4.829 E(IMPR)=5.059 E(VDW )=32.773 E(ELEC)=69.478 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13936.412 E(kin)=1431.876 temperature=101.024 | | Etotal =-15368.288 grad(E)=15.841 E(BOND)=861.875 E(ANGL)=545.985 | | E(DIHE)=2290.710 E(IMPR)=157.191 E(VDW )=1219.957 E(ELEC)=-20470.158 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=20.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13896.853 E(kin)=1425.405 temperature=100.567 | | Etotal =-15322.258 grad(E)=16.105 E(BOND)=872.838 E(ANGL)=547.119 | | E(DIHE)=2285.916 E(IMPR)=156.904 E(VDW )=1197.877 E(ELEC)=-20408.638 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=18.766 | | 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)=15.026 E(kin)=14.166 temperature=0.999 | | Etotal =23.004 grad(E)=0.194 E(BOND)=14.333 E(ANGL)=14.071 | | E(DIHE)=2.864 E(IMPR)=6.101 E(VDW )=13.868 E(ELEC)=38.927 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=1.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13808.002 E(kin)=1445.331 temperature=101.973 | | Etotal =-15253.333 grad(E)=16.339 E(BOND)=881.947 E(ANGL)=557.772 | | E(DIHE)=2288.490 E(IMPR)=160.647 E(VDW )=1168.663 E(ELEC)=-20335.683 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=18.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.401 E(kin)=29.676 temperature=2.094 | | Etotal =102.210 grad(E)=0.391 E(BOND)=19.523 E(ANGL)=23.874 | | E(DIHE)=4.731 E(IMPR)=6.740 E(VDW )=38.557 E(ELEC)=92.161 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13982.096 E(kin)=1439.586 temperature=101.568 | | Etotal =-15421.682 grad(E)=15.567 E(BOND)=847.919 E(ANGL)=534.286 | | E(DIHE)=2296.556 E(IMPR)=156.536 E(VDW )=1225.380 E(ELEC)=-20506.947 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=17.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13957.942 E(kin)=1423.002 temperature=100.398 | | Etotal =-15380.943 grad(E)=15.918 E(BOND)=871.634 E(ANGL)=545.819 | | E(DIHE)=2290.668 E(IMPR)=154.334 E(VDW )=1240.337 E(ELEC)=-20509.125 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=19.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.972 E(kin)=11.609 temperature=0.819 | | Etotal =16.452 grad(E)=0.176 E(BOND)=13.164 E(ANGL)=10.736 | | E(DIHE)=3.955 E(IMPR)=4.453 E(VDW )=8.038 E(ELEC)=14.486 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13857.982 E(kin)=1437.888 temperature=101.448 | | Etotal =-15295.870 grad(E)=16.199 E(BOND)=878.509 E(ANGL)=553.788 | | E(DIHE)=2289.216 E(IMPR)=158.543 E(VDW )=1192.554 E(ELEC)=-20393.497 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=18.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.908 E(kin)=27.255 temperature=1.923 | | Etotal =103.313 grad(E)=0.390 E(BOND)=18.317 E(ANGL)=21.217 | | E(DIHE)=4.603 E(IMPR)=6.764 E(VDW )=46.413 E(ELEC)=111.433 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13964.929 E(kin)=1433.496 temperature=101.138 | | Etotal =-15398.425 grad(E)=15.682 E(BOND)=866.919 E(ANGL)=537.487 | | E(DIHE)=2287.061 E(IMPR)=159.978 E(VDW )=1281.022 E(ELEC)=-20555.579 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=19.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13974.936 E(kin)=1415.164 temperature=99.845 | | Etotal =-15390.100 grad(E)=15.857 E(BOND)=869.772 E(ANGL)=536.460 | | E(DIHE)=2298.140 E(IMPR)=158.393 E(VDW )=1229.141 E(ELEC)=-20506.689 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=18.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.013 E(kin)=10.122 temperature=0.714 | | Etotal =12.348 grad(E)=0.197 E(BOND)=11.817 E(ANGL)=11.422 | | E(DIHE)=5.840 E(IMPR)=4.914 E(VDW )=22.886 E(ELEC)=27.022 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13887.220 E(kin)=1432.207 temperature=101.047 | | Etotal =-15319.427 grad(E)=16.113 E(BOND)=876.325 E(ANGL)=549.456 | | E(DIHE)=2291.447 E(IMPR)=158.505 E(VDW )=1201.701 E(ELEC)=-20421.795 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=18.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.709 E(kin)=26.068 temperature=1.839 | | Etotal =98.530 grad(E)=0.382 E(BOND)=17.345 E(ANGL)=20.653 | | E(DIHE)=6.273 E(IMPR)=6.353 E(VDW )=44.694 E(ELEC)=109.077 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=2.048 | | E(COUP)=0.000 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] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.00076 -0.02090 0.00364 ang. mom. [amu A/ps] : 34984.17561 -23512.37457 -3735.38331 kin. ener. [Kcal/mol] : 0.12807 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-14340.647 E(kin)=1057.778 temperature=74.630 | | Etotal =-15398.425 grad(E)=15.682 E(BOND)=866.919 E(ANGL)=537.487 | | E(DIHE)=2287.061 E(IMPR)=159.978 E(VDW )=1281.022 E(ELEC)=-20555.579 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=19.759 | | 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 624863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14684.020 E(kin)=1078.058 temperature=76.061 | | Etotal =-15762.078 grad(E)=14.143 E(BOND)=787.830 E(ANGL)=467.763 | | E(DIHE)=2288.978 E(IMPR)=140.176 E(VDW )=1292.661 E(ELEC)=-20764.088 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=19.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14545.111 E(kin)=1105.226 temperature=77.978 | | Etotal =-15650.337 grad(E)=14.451 E(BOND)=814.101 E(ANGL)=484.830 | | E(DIHE)=2289.949 E(IMPR)=143.173 E(VDW )=1269.089 E(ELEC)=-20677.753 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=20.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.300 E(kin)=21.275 temperature=1.501 | | Etotal =97.573 grad(E)=0.390 E(BOND)=17.559 E(ANGL)=17.363 | | E(DIHE)=3.095 E(IMPR)=7.377 E(VDW )=8.848 E(ELEC)=68.520 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14734.126 E(kin)=1060.794 temperature=74.843 | | Etotal =-15794.920 grad(E)=13.855 E(BOND)=782.169 E(ANGL)=462.821 | | E(DIHE)=2281.938 E(IMPR)=141.518 E(VDW )=1299.088 E(ELEC)=-20784.156 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=16.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14713.012 E(kin)=1068.571 temperature=75.391 | | Etotal =-15781.582 grad(E)=13.926 E(BOND)=799.004 E(ANGL)=469.746 | | E(DIHE)=2283.604 E(IMPR)=136.470 E(VDW )=1317.576 E(ELEC)=-20812.048 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=18.767 | | 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)=11.300 E(kin)=9.803 temperature=0.692 | | Etotal =13.568 grad(E)=0.155 E(BOND)=11.664 E(ANGL)=8.073 | | E(DIHE)=3.228 E(IMPR)=3.779 E(VDW )=8.520 E(ELEC)=13.249 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14629.061 E(kin)=1086.898 temperature=76.684 | | Etotal =-15715.960 grad(E)=14.188 E(BOND)=806.553 E(ANGL)=477.288 | | E(DIHE)=2286.777 E(IMPR)=139.821 E(VDW )=1293.333 E(ELEC)=-20744.901 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=19.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.867 E(kin)=24.703 temperature=1.743 | | Etotal =95.701 grad(E)=0.396 E(BOND)=16.708 E(ANGL)=15.498 | | E(DIHE)=4.479 E(IMPR)=6.751 E(VDW )=25.752 E(ELEC)=83.331 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14722.169 E(kin)=1068.225 temperature=75.367 | | Etotal =-15790.394 grad(E)=13.810 E(BOND)=788.084 E(ANGL)=456.312 | | E(DIHE)=2285.579 E(IMPR)=138.170 E(VDW )=1285.367 E(ELEC)=-20767.953 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=17.598 | | 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)=-14732.447 E(kin)=1061.686 temperature=74.906 | | Etotal =-15794.132 grad(E)=13.848 E(BOND)=795.511 E(ANGL)=461.981 | | E(DIHE)=2280.450 E(IMPR)=137.658 E(VDW )=1280.772 E(ELEC)=-20773.268 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=16.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.868 E(kin)=7.589 temperature=0.535 | | Etotal =8.637 grad(E)=0.083 E(BOND)=11.121 E(ANGL)=6.192 | | E(DIHE)=3.506 E(IMPR)=3.742 E(VDW )=10.387 E(ELEC)=19.110 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14663.523 E(kin)=1078.494 temperature=76.092 | | Etotal =-15742.017 grad(E)=14.075 E(BOND)=802.872 E(ANGL)=472.186 | | E(DIHE)=2284.668 E(IMPR)=139.100 E(VDW )=1289.146 E(ELEC)=-20754.357 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=18.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.719 E(kin)=23.818 temperature=1.680 | | Etotal =86.537 grad(E)=0.364 E(BOND)=15.951 E(ANGL)=14.999 | | E(DIHE)=5.135 E(IMPR)=6.008 E(VDW )=22.653 E(ELEC)=70.213 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=2.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14718.890 E(kin)=1056.796 temperature=74.561 | | Etotal =-15775.686 grad(E)=13.795 E(BOND)=810.322 E(ANGL)=479.351 | | E(DIHE)=2293.718 E(IMPR)=136.376 E(VDW )=1316.335 E(ELEC)=-20835.043 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=18.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14737.965 E(kin)=1062.329 temperature=74.951 | | Etotal =-15800.294 grad(E)=13.818 E(BOND)=793.442 E(ANGL)=466.058 | | E(DIHE)=2290.880 E(IMPR)=134.488 E(VDW )=1291.270 E(ELEC)=-20798.168 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=16.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.634 E(kin)=11.207 temperature=0.791 | | Etotal =15.204 grad(E)=0.099 E(BOND)=10.593 E(ANGL)=7.245 | | E(DIHE)=4.392 E(IMPR)=3.738 E(VDW )=12.265 E(ELEC)=18.495 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=1.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14682.134 E(kin)=1074.453 temperature=75.806 | | Etotal =-15756.586 grad(E)=14.010 E(BOND)=800.515 E(ANGL)=470.654 | | E(DIHE)=2286.221 E(IMPR)=137.947 E(VDW )=1289.677 E(ELEC)=-20765.309 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=18.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.210 E(kin)=22.491 temperature=1.587 | | Etotal =79.442 grad(E)=0.338 E(BOND)=15.348 E(ANGL)=13.744 | | E(DIHE)=5.642 E(IMPR)=5.878 E(VDW )=20.574 E(ELEC)=64.365 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : -0.00059 -0.00106 -0.00078 ang. mom. [amu A/ps] : 3750.28325 -91517.81053 18295.76839 kin. ener. [Kcal/mol] : 0.00059 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-15072.256 E(kin)=703.431 temperature=49.629 | | Etotal =-15775.686 grad(E)=13.795 E(BOND)=810.322 E(ANGL)=479.351 | | E(DIHE)=2293.718 E(IMPR)=136.376 E(VDW )=1316.335 E(ELEC)=-20835.043 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=18.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15448.900 E(kin)=735.009 temperature=51.857 | | Etotal =-16183.909 grad(E)=11.229 E(BOND)=708.449 E(ANGL)=387.657 | | E(DIHE)=2282.463 E(IMPR)=115.446 E(VDW )=1318.616 E(ELEC)=-21018.738 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=17.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15306.584 E(kin)=754.861 temperature=53.258 | | Etotal =-16061.445 grad(E)=11.908 E(BOND)=725.640 E(ANGL)=407.713 | | E(DIHE)=2286.884 E(IMPR)=121.275 E(VDW )=1306.574 E(ELEC)=-20930.690 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=16.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.194 E(kin)=24.224 temperature=1.709 | | Etotal =97.645 grad(E)=0.518 E(BOND)=18.661 E(ANGL)=18.898 | | E(DIHE)=3.680 E(IMPR)=4.396 E(VDW )=8.658 E(ELEC)=66.093 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=0.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15498.003 E(kin)=709.026 temperature=50.024 | | Etotal =-16207.029 grad(E)=11.185 E(BOND)=699.506 E(ANGL)=382.216 | | E(DIHE)=2277.507 E(IMPR)=113.991 E(VDW )=1367.024 E(ELEC)=-21066.549 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=13.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15486.093 E(kin)=714.068 temperature=50.380 | | Etotal =-16200.160 grad(E)=11.245 E(BOND)=708.603 E(ANGL)=387.729 | | E(DIHE)=2279.356 E(IMPR)=113.976 E(VDW )=1347.110 E(ELEC)=-21058.068 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=16.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.813 E(kin)=9.798 temperature=0.691 | | Etotal =9.896 grad(E)=0.138 E(BOND)=15.068 E(ANGL)=6.057 | | E(DIHE)=1.875 E(IMPR)=2.946 E(VDW )=12.096 E(ELEC)=22.345 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15396.338 E(kin)=734.464 temperature=51.819 | | Etotal =-16130.803 grad(E)=11.576 E(BOND)=717.122 E(ANGL)=397.721 | | E(DIHE)=2283.120 E(IMPR)=117.626 E(VDW )=1326.842 E(ELEC)=-20994.379 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=16.329 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.968 E(kin)=27.521 temperature=1.942 | | Etotal =98.116 grad(E)=0.504 E(BOND)=18.979 E(ANGL)=17.226 | | E(DIHE)=4.764 E(IMPR)=5.227 E(VDW )=22.835 E(ELEC)=80.561 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=1.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15494.854 E(kin)=719.978 temperature=50.797 | | Etotal =-16214.832 grad(E)=11.146 E(BOND)=684.911 E(ANGL)=375.548 | | E(DIHE)=2278.271 E(IMPR)=116.272 E(VDW )=1354.327 E(ELEC)=-21044.842 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=16.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15500.899 E(kin)=708.572 temperature=49.992 | | Etotal =-16209.471 grad(E)=11.178 E(BOND)=707.946 E(ANGL)=386.607 | | E(DIHE)=2276.863 E(IMPR)=113.605 E(VDW )=1370.406 E(ELEC)=-21085.730 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=16.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.831 E(kin)=7.437 temperature=0.525 | | Etotal =8.018 grad(E)=0.126 E(BOND)=14.495 E(ANGL)=7.751 | | E(DIHE)=1.268 E(IMPR)=3.171 E(VDW )=7.501 E(ELEC)=18.436 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=1.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15431.192 E(kin)=725.833 temperature=51.210 | | Etotal =-16157.025 grad(E)=11.444 E(BOND)=714.063 E(ANGL)=394.016 | | E(DIHE)=2281.034 E(IMPR)=116.285 E(VDW )=1341.364 E(ELEC)=-21024.830 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=16.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.139 E(kin)=25.930 temperature=1.829 | | Etotal =88.400 grad(E)=0.458 E(BOND)=18.135 E(ANGL)=15.662 | | E(DIHE)=4.936 E(IMPR)=5.016 E(VDW )=28.073 E(ELEC)=79.338 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=1.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15458.433 E(kin)=702.157 temperature=49.540 | | Etotal =-16160.589 grad(E)=11.523 E(BOND)=705.048 E(ANGL)=399.003 | | E(DIHE)=2283.744 E(IMPR)=124.533 E(VDW )=1357.078 E(ELEC)=-21051.842 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=17.621 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15481.133 E(kin)=704.081 temperature=49.675 | | Etotal =-16185.214 grad(E)=11.258 E(BOND)=708.427 E(ANGL)=389.446 | | E(DIHE)=2280.476 E(IMPR)=116.772 E(VDW )=1334.521 E(ELEC)=-21038.889 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=18.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.548 E(kin)=7.506 temperature=0.530 | | Etotal =15.263 grad(E)=0.143 E(BOND)=13.660 E(ANGL)=9.547 | | E(DIHE)=2.949 E(IMPR)=4.238 E(VDW )=11.049 E(ELEC)=20.505 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15443.677 E(kin)=720.395 temperature=50.826 | | Etotal =-16164.072 grad(E)=11.397 E(BOND)=712.654 E(ANGL)=392.874 | | E(DIHE)=2280.895 E(IMPR)=116.407 E(VDW )=1339.653 E(ELEC)=-21028.345 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=17.004 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.848 E(kin)=24.639 temperature=1.738 | | Etotal =77.898 grad(E)=0.411 E(BOND)=17.299 E(ANGL)=14.515 | | E(DIHE)=4.529 E(IMPR)=4.838 E(VDW )=25.107 E(ELEC)=69.735 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 velocity [A/ps] : 0.00465 -0.00334 -0.00668 ang. mom. [amu A/ps] : -50705.17100 9023.24801 50070.14072 kin. ener. [Kcal/mol] : 0.02200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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)=-15799.939 E(kin)=360.650 temperature=25.445 | | Etotal =-16160.589 grad(E)=11.523 E(BOND)=705.048 E(ANGL)=399.003 | | E(DIHE)=2283.744 E(IMPR)=124.533 E(VDW )=1357.078 E(ELEC)=-21051.842 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=17.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16199.907 E(kin)=370.688 temperature=26.153 | | Etotal =-16570.595 grad(E)=7.819 E(BOND)=613.173 E(ANGL)=313.319 | | E(DIHE)=2277.336 E(IMPR)=95.552 E(VDW )=1349.770 E(ELEC)=-21239.413 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=15.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16055.986 E(kin)=402.895 temperature=28.426 | | Etotal =-16458.881 grad(E)=8.636 E(BOND)=634.850 E(ANGL)=329.962 | | E(DIHE)=2281.994 E(IMPR)=100.095 E(VDW )=1326.763 E(ELEC)=-21153.091 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=16.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.339 E(kin)=27.290 temperature=1.925 | | Etotal =100.177 grad(E)=0.734 E(BOND)=16.445 E(ANGL)=21.016 | | E(DIHE)=1.999 E(IMPR)=4.716 E(VDW )=14.491 E(ELEC)=58.138 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=0.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16255.068 E(kin)=357.200 temperature=25.202 | | Etotal =-16612.267 grad(E)=7.519 E(BOND)=617.898 E(ANGL)=309.846 | | E(DIHE)=2274.903 E(IMPR)=92.822 E(VDW )=1420.423 E(ELEC)=-21346.373 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=13.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16232.088 E(kin)=360.707 temperature=25.449 | | Etotal =-16592.796 grad(E)=7.744 E(BOND)=622.166 E(ANGL)=307.843 | | E(DIHE)=2277.925 E(IMPR)=94.530 E(VDW )=1403.484 E(ELEC)=-21318.925 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=16.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.603 E(kin)=6.706 temperature=0.473 | | Etotal =14.505 grad(E)=0.240 E(BOND)=5.830 E(ANGL)=4.466 | | E(DIHE)=1.326 E(IMPR)=1.696 E(VDW )=23.020 E(ELEC)=34.938 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=0.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16144.037 E(kin)=381.801 temperature=26.937 | | Etotal =-16525.838 grad(E)=8.190 E(BOND)=628.508 E(ANGL)=318.903 | | E(DIHE)=2279.959 E(IMPR)=97.313 E(VDW )=1365.123 E(ELEC)=-21236.008 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=16.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.867 E(kin)=28.980 temperature=2.045 | | Etotal =98.011 grad(E)=0.705 E(BOND)=13.872 E(ANGL)=18.792 | | E(DIHE)=2.649 E(IMPR)=4.506 E(VDW )=42.912 E(ELEC)=95.789 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=0.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16245.842 E(kin)=354.945 temperature=25.043 | | Etotal =-16600.787 grad(E)=7.636 E(BOND)=613.247 E(ANGL)=308.144 | | E(DIHE)=2275.266 E(IMPR)=97.515 E(VDW )=1413.465 E(ELEC)=-21330.427 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=18.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16251.724 E(kin)=353.222 temperature=24.921 | | Etotal =-16604.946 grad(E)=7.647 E(BOND)=619.784 E(ANGL)=309.992 | | E(DIHE)=2273.571 E(IMPR)=95.508 E(VDW )=1428.856 E(ELEC)=-21352.113 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=15.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.409 E(kin)=4.622 temperature=0.326 | | Etotal =6.412 grad(E)=0.119 E(BOND)=5.328 E(ANGL)=3.555 | | E(DIHE)=1.329 E(IMPR)=2.360 E(VDW )=9.312 E(ELEC)=7.837 | | E(HARM)=0.000 E(CDIH)=0.283 E(NCS )=0.000 E(NOE )=1.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16179.933 E(kin)=372.275 temperature=26.265 | | Etotal =-16552.208 grad(E)=8.009 E(BOND)=625.600 E(ANGL)=315.933 | | E(DIHE)=2277.830 E(IMPR)=96.711 E(VDW )=1386.367 E(ELEC)=-21274.710 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=15.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.191 E(kin)=27.359 temperature=1.930 | | Etotal =88.366 grad(E)=0.634 E(BOND)=12.437 E(ANGL)=16.040 | | E(DIHE)=3.786 E(IMPR)=4.014 E(VDW )=46.467 E(ELEC)=95.568 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=1.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16206.542 E(kin)=344.075 temperature=24.276 | | Etotal =-16550.617 grad(E)=8.063 E(BOND)=622.446 E(ANGL)=324.499 | | E(DIHE)=2281.108 E(IMPR)=99.793 E(VDW )=1379.300 E(ELEC)=-21278.336 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=16.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16227.274 E(kin)=349.349 temperature=24.648 | | Etotal =-16576.623 grad(E)=7.786 E(BOND)=621.324 E(ANGL)=313.987 | | E(DIHE)=2277.023 E(IMPR)=97.692 E(VDW )=1401.159 E(ELEC)=-21306.943 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=15.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.339 E(kin)=2.940 temperature=0.207 | | Etotal =12.191 grad(E)=0.115 E(BOND)=3.930 E(ANGL)=3.994 | | E(DIHE)=1.859 E(IMPR)=1.689 E(VDW )=11.589 E(ELEC)=18.731 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=1.432 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16191.768 E(kin)=366.543 temperature=25.861 | | Etotal =-16558.312 grad(E)=7.953 E(BOND)=624.531 E(ANGL)=315.446 | | E(DIHE)=2277.628 E(IMPR)=96.956 E(VDW )=1390.065 E(ELEC)=-21282.768 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=15.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.307 E(kin)=25.731 temperature=1.815 | | Etotal =77.494 grad(E)=0.560 E(BOND)=11.104 E(ANGL)=14.059 | | E(DIHE)=3.426 E(IMPR)=3.603 E(VDW )=41.158 E(ELEC)=84.454 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59338 -5.05366 12.53504 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= 14265 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16550.617 grad(E)=8.063 E(BOND)=622.446 E(ANGL)=324.499 | | E(DIHE)=2281.108 E(IMPR)=99.793 E(VDW )=1379.300 E(ELEC)=-21278.336 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=16.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16558.533 grad(E)=7.770 E(BOND)=618.721 E(ANGL)=321.146 | | E(DIHE)=2281.068 E(IMPR)=99.116 E(VDW )=1379.200 E(ELEC)=-21278.319 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=16.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16616.488 grad(E)=5.379 E(BOND)=590.476 E(ANGL)=297.082 | | E(DIHE)=2280.757 E(IMPR)=94.729 E(VDW )=1378.396 E(ELEC)=-21278.165 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=16.579 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-16660.723 grad(E)=4.575 E(BOND)=562.829 E(ANGL)=281.739 | | E(DIHE)=2280.419 E(IMPR)=94.883 E(VDW )=1377.325 E(ELEC)=-21277.870 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=16.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16677.070 grad(E)=7.075 E(BOND)=546.103 E(ANGL)=274.322 | | E(DIHE)=2280.202 E(IMPR)=106.388 E(VDW )=1375.816 E(ELEC)=-21279.684 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=16.071 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16683.757 grad(E)=4.312 E(BOND)=549.940 E(ANGL)=276.303 | | E(DIHE)=2280.253 E(IMPR)=92.671 E(VDW )=1376.303 E(ELEC)=-21279.049 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=16.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16711.655 grad(E)=2.237 E(BOND)=540.762 E(ANGL)=267.988 | | E(DIHE)=2280.298 E(IMPR)=86.500 E(VDW )=1375.116 E(ELEC)=-21282.041 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=15.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16715.908 grad(E)=2.507 E(BOND)=541.024 E(ANGL)=265.769 | | E(DIHE)=2280.375 E(IMPR)=86.396 E(VDW )=1374.549 E(ELEC)=-21283.754 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=15.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.983 grad(E)=2.557 E(BOND)=538.416 E(ANGL)=263.193 | | E(DIHE)=2280.198 E(IMPR)=85.551 E(VDW )=1373.577 E(ELEC)=-21288.220 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=15.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16728.134 grad(E)=2.859 E(BOND)=538.384 E(ANGL)=263.058 | | E(DIHE)=2280.187 E(IMPR)=86.288 E(VDW )=1373.465 E(ELEC)=-21288.780 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=15.673 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16739.280 grad(E)=3.191 E(BOND)=537.689 E(ANGL)=261.458 | | E(DIHE)=2279.745 E(IMPR)=85.994 E(VDW )=1371.989 E(ELEC)=-21295.062 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=15.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16739.368 grad(E)=2.921 E(BOND)=537.534 E(ANGL)=261.467 | | E(DIHE)=2279.778 E(IMPR)=85.375 E(VDW )=1372.099 E(ELEC)=-21294.551 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=15.521 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16752.341 grad(E)=2.149 E(BOND)=537.490 E(ANGL)=259.580 | | E(DIHE)=2279.523 E(IMPR)=83.178 E(VDW )=1370.379 E(ELEC)=-21301.148 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=15.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16752.661 grad(E)=2.486 E(BOND)=537.951 E(ANGL)=259.556 | | E(DIHE)=2279.491 E(IMPR)=83.980 E(VDW )=1370.099 E(ELEC)=-21302.353 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=15.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16763.052 grad(E)=2.311 E(BOND)=538.116 E(ANGL)=257.228 | | E(DIHE)=2279.793 E(IMPR)=83.687 E(VDW )=1368.501 E(ELEC)=-21308.995 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=15.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16763.118 grad(E)=2.501 E(BOND)=538.331 E(ANGL)=257.143 | | E(DIHE)=2279.822 E(IMPR)=84.148 E(VDW )=1368.378 E(ELEC)=-21309.564 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=15.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16775.619 grad(E)=2.174 E(BOND)=538.943 E(ANGL)=254.156 | | E(DIHE)=2279.752 E(IMPR)=83.148 E(VDW )=1367.075 E(ELEC)=-21317.272 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=15.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16776.115 grad(E)=2.632 E(BOND)=539.714 E(ANGL)=253.822 | | E(DIHE)=2279.752 E(IMPR)=84.320 E(VDW )=1366.828 E(ELEC)=-21319.132 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=15.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16790.827 grad(E)=2.367 E(BOND)=538.909 E(ANGL)=251.962 | | E(DIHE)=2279.310 E(IMPR)=84.555 E(VDW )=1366.115 E(ELEC)=-21330.108 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=15.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16791.089 grad(E)=2.697 E(BOND)=539.284 E(ANGL)=252.097 | | E(DIHE)=2279.259 E(IMPR)=85.538 E(VDW )=1366.080 E(ELEC)=-21331.772 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=15.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16797.164 grad(E)=4.409 E(BOND)=539.671 E(ANGL)=252.133 | | E(DIHE)=2279.123 E(IMPR)=91.200 E(VDW )=1366.540 E(ELEC)=-21344.290 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=15.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16800.484 grad(E)=2.576 E(BOND)=538.397 E(ANGL)=251.604 | | E(DIHE)=2279.156 E(IMPR)=85.347 E(VDW )=1366.223 E(ELEC)=-21339.641 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=15.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.068 grad(E)=1.598 E(BOND)=538.125 E(ANGL)=250.242 | | E(DIHE)=2279.058 E(IMPR)=83.470 E(VDW )=1366.573 E(ELEC)=-21346.138 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=15.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16810.205 grad(E)=1.780 E(BOND)=538.457 E(ANGL)=250.226 | | E(DIHE)=2279.051 E(IMPR)=83.780 E(VDW )=1366.656 E(ELEC)=-21347.010 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=15.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16815.541 grad(E)=1.799 E(BOND)=537.478 E(ANGL)=249.280 | | E(DIHE)=2279.010 E(IMPR)=83.158 E(VDW )=1366.827 E(ELEC)=-21349.997 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=15.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16815.665 grad(E)=2.093 E(BOND)=537.479 E(ANGL)=249.218 | | E(DIHE)=2279.006 E(IMPR)=83.563 E(VDW )=1366.873 E(ELEC)=-21350.523 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=15.468 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16821.201 grad(E)=1.856 E(BOND)=536.928 E(ANGL)=248.776 | | E(DIHE)=2278.822 E(IMPR)=82.374 E(VDW )=1367.437 E(ELEC)=-21354.261 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=15.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16821.202 grad(E)=1.882 E(BOND)=536.935 E(ANGL)=248.779 | | E(DIHE)=2278.820 E(IMPR)=82.408 E(VDW )=1367.447 E(ELEC)=-21354.313 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=15.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16827.935 grad(E)=1.318 E(BOND)=535.977 E(ANGL)=247.983 | | E(DIHE)=2278.410 E(IMPR)=81.343 E(VDW )=1368.055 E(ELEC)=-21358.325 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=15.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.227 grad(E)=1.846 E(BOND)=536.280 E(ANGL)=248.190 | | E(DIHE)=2278.033 E(IMPR)=82.255 E(VDW )=1368.846 E(ELEC)=-21362.386 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=15.531 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-16835.616 grad(E)=2.527 E(BOND)=536.672 E(ANGL)=248.214 | | E(DIHE)=2278.148 E(IMPR)=84.285 E(VDW )=1370.053 E(ELEC)=-21371.709 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=15.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16836.523 grad(E)=1.759 E(BOND)=535.977 E(ANGL)=247.881 | | E(DIHE)=2278.103 E(IMPR)=82.353 E(VDW )=1369.654 E(ELEC)=-21369.150 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=15.516 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-16840.636 grad(E)=1.873 E(BOND)=536.612 E(ANGL)=247.312 | | E(DIHE)=2278.004 E(IMPR)=82.714 E(VDW )=1370.367 E(ELEC)=-21374.475 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=15.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16840.985 grad(E)=1.413 E(BOND)=536.149 E(ANGL)=247.276 | | E(DIHE)=2278.020 E(IMPR)=81.914 E(VDW )=1370.185 E(ELEC)=-21373.314 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=15.517 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.717 grad(E)=1.188 E(BOND)=535.883 E(ANGL)=246.572 | | E(DIHE)=2277.866 E(IMPR)=81.525 E(VDW )=1370.619 E(ELEC)=-21375.915 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=15.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16845.068 grad(E)=1.576 E(BOND)=536.033 E(ANGL)=246.462 | | E(DIHE)=2277.811 E(IMPR)=82.070 E(VDW )=1370.825 E(ELEC)=-21376.992 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.929 grad(E)=2.005 E(BOND)=536.120 E(ANGL)=246.012 | | E(DIHE)=2277.524 E(IMPR)=82.796 E(VDW )=1371.665 E(ELEC)=-21381.617 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=15.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.940 grad(E)=1.900 E(BOND)=536.082 E(ANGL)=246.010 | | E(DIHE)=2277.538 E(IMPR)=82.612 E(VDW )=1371.616 E(ELEC)=-21381.378 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=15.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.243 grad(E)=1.204 E(BOND)=536.603 E(ANGL)=245.966 | | E(DIHE)=2277.331 E(IMPR)=81.410 E(VDW )=1372.511 E(ELEC)=-21386.504 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=15.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16855.082 grad(E)=1.552 E(BOND)=537.498 E(ANGL)=246.354 | | E(DIHE)=2277.225 E(IMPR)=81.840 E(VDW )=1373.118 E(ELEC)=-21389.494 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=15.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16859.793 grad(E)=1.595 E(BOND)=538.120 E(ANGL)=246.075 | | E(DIHE)=2277.570 E(IMPR)=81.789 E(VDW )=1374.147 E(ELEC)=-21395.779 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=15.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16859.901 grad(E)=1.856 E(BOND)=538.396 E(ANGL)=246.129 | | E(DIHE)=2277.636 E(IMPR)=82.193 E(VDW )=1374.351 E(ELEC)=-21396.880 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=15.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16864.122 grad(E)=1.631 E(BOND)=539.658 E(ANGL)=246.268 | | E(DIHE)=2278.048 E(IMPR)=81.810 E(VDW )=1375.824 E(ELEC)=-21403.832 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=15.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16864.188 grad(E)=1.437 E(BOND)=539.394 E(ANGL)=246.182 | | E(DIHE)=2278.000 E(IMPR)=81.538 E(VDW )=1375.646 E(ELEC)=-21403.068 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=15.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16867.871 grad(E)=1.005 E(BOND)=538.821 E(ANGL)=245.590 | | E(DIHE)=2277.814 E(IMPR)=81.173 E(VDW )=1376.505 E(ELEC)=-21405.653 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=14.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.710 grad(E)=1.390 E(BOND)=538.949 E(ANGL)=245.459 | | E(DIHE)=2277.700 E(IMPR)=81.842 E(VDW )=1377.216 E(ELEC)=-21407.595 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=14.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16872.575 grad(E)=1.589 E(BOND)=538.476 E(ANGL)=245.286 | | E(DIHE)=2277.210 E(IMPR)=81.651 E(VDW )=1378.664 E(ELEC)=-21411.561 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=14.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16872.605 grad(E)=1.458 E(BOND)=538.427 E(ANGL)=245.249 | | E(DIHE)=2277.246 E(IMPR)=81.483 E(VDW )=1378.539 E(ELEC)=-21411.246 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=14.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-16874.353 grad(E)=2.224 E(BOND)=538.484 E(ANGL)=245.415 | | E(DIHE)=2277.060 E(IMPR)=82.579 E(VDW )=1379.946 E(ELEC)=-21415.729 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=14.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-16875.116 grad(E)=1.337 E(BOND)=538.250 E(ANGL)=245.198 | | E(DIHE)=2277.119 E(IMPR)=81.223 E(VDW )=1379.420 E(ELEC)=-21414.141 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=14.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16878.043 grad(E)=0.920 E(BOND)=538.090 E(ANGL)=245.163 | | E(DIHE)=2276.994 E(IMPR)=80.597 E(VDW )=1380.170 E(ELEC)=-21416.955 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=14.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16878.551 grad(E)=1.240 E(BOND)=538.369 E(ANGL)=245.400 | | E(DIHE)=2276.926 E(IMPR)=80.821 E(VDW )=1380.676 E(ELEC)=-21418.706 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=14.700 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16881.056 grad(E)=1.776 E(BOND)=537.691 E(ANGL)=245.090 | | E(DIHE)=2276.634 E(IMPR)=81.696 E(VDW )=1381.966 E(ELEC)=-21421.889 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=14.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16881.115 grad(E)=1.534 E(BOND)=537.718 E(ANGL)=245.080 | | E(DIHE)=2276.670 E(IMPR)=81.322 E(VDW )=1381.789 E(ELEC)=-21421.472 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=14.669 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16884.247 grad(E)=0.890 E(BOND)=537.017 E(ANGL)=244.584 | | E(DIHE)=2276.484 E(IMPR)=80.827 E(VDW )=1382.950 E(ELEC)=-21423.731 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=14.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16884.408 grad(E)=1.058 E(BOND)=537.017 E(ANGL)=244.575 | | E(DIHE)=2276.437 E(IMPR)=81.040 E(VDW )=1383.302 E(ELEC)=-21424.371 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=14.653 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16886.725 grad(E)=0.739 E(BOND)=536.353 E(ANGL)=243.867 | | E(DIHE)=2276.309 E(IMPR)=80.761 E(VDW )=1383.939 E(ELEC)=-21425.652 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=14.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.422 grad(E)=1.032 E(BOND)=536.287 E(ANGL)=243.547 | | E(DIHE)=2276.203 E(IMPR)=80.980 E(VDW )=1384.569 E(ELEC)=-21426.835 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=14.669 | | 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= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-16888.453 grad(E)=1.895 E(BOND)=536.885 E(ANGL)=243.469 | | E(DIHE)=2275.900 E(IMPR)=82.608 E(VDW )=1385.855 E(ELEC)=-21431.086 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=14.694 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16889.171 grad(E)=1.082 E(BOND)=536.455 E(ANGL)=243.366 | | E(DIHE)=2276.012 E(IMPR)=81.211 E(VDW )=1385.334 E(ELEC)=-21429.427 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=14.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16891.289 grad(E)=0.848 E(BOND)=536.983 E(ANGL)=243.498 | | E(DIHE)=2276.095 E(IMPR)=80.762 E(VDW )=1386.222 E(ELEC)=-21432.661 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=14.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.387 grad(E)=1.034 E(BOND)=537.255 E(ANGL)=243.618 | | E(DIHE)=2276.121 E(IMPR)=80.870 E(VDW )=1386.469 E(ELEC)=-21433.521 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=14.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16893.203 grad(E)=1.410 E(BOND)=537.897 E(ANGL)=243.230 | | E(DIHE)=2276.009 E(IMPR)=81.382 E(VDW )=1387.519 E(ELEC)=-21437.043 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=14.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.222 grad(E)=1.277 E(BOND)=537.805 E(ANGL)=243.245 | | E(DIHE)=2276.017 E(IMPR)=81.210 E(VDW )=1387.419 E(ELEC)=-21436.720 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=14.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.367 grad(E)=0.877 E(BOND)=538.365 E(ANGL)=242.689 | | E(DIHE)=2275.893 E(IMPR)=80.991 E(VDW )=1388.362 E(ELEC)=-21439.547 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=14.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16895.430 grad(E)=1.022 E(BOND)=538.563 E(ANGL)=242.636 | | E(DIHE)=2275.871 E(IMPR)=81.157 E(VDW )=1388.563 E(ELEC)=-21440.118 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=14.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.297 grad(E)=0.755 E(BOND)=538.740 E(ANGL)=242.038 | | E(DIHE)=2275.975 E(IMPR)=80.642 E(VDW )=1389.331 E(ELEC)=-21441.992 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=14.777 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16897.507 grad(E)=0.999 E(BOND)=538.997 E(ANGL)=241.869 | | E(DIHE)=2276.036 E(IMPR)=80.743 E(VDW )=1389.706 E(ELEC)=-21442.863 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=14.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16898.763 grad(E)=1.477 E(BOND)=539.654 E(ANGL)=241.251 | | E(DIHE)=2276.057 E(IMPR)=81.450 E(VDW )=1391.051 E(ELEC)=-21446.221 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=14.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16898.958 grad(E)=1.047 E(BOND)=539.378 E(ANGL)=241.354 | | E(DIHE)=2276.048 E(IMPR)=80.909 E(VDW )=1390.680 E(ELEC)=-21445.321 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=14.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16900.700 grad(E)=0.774 E(BOND)=539.692 E(ANGL)=241.391 | | E(DIHE)=2275.981 E(IMPR)=80.590 E(VDW )=1391.889 E(ELEC)=-21448.216 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=14.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16900.773 grad(E)=0.932 E(BOND)=539.857 E(ANGL)=241.455 | | E(DIHE)=2275.970 E(IMPR)=80.713 E(VDW )=1392.203 E(ELEC)=-21448.942 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=14.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16902.675 grad(E)=0.705 E(BOND)=539.488 E(ANGL)=241.822 | | E(DIHE)=2275.675 E(IMPR)=80.278 E(VDW )=1393.481 E(ELEC)=-21451.454 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=14.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16902.893 grad(E)=0.940 E(BOND)=539.521 E(ANGL)=242.136 | | E(DIHE)=2275.547 E(IMPR)=80.358 E(VDW )=1394.108 E(ELEC)=-21452.638 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=14.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16903.794 grad(E)=1.699 E(BOND)=538.560 E(ANGL)=242.369 | | E(DIHE)=2275.420 E(IMPR)=80.845 E(VDW )=1396.191 E(ELEC)=-21455.339 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=14.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16904.239 grad(E)=1.022 E(BOND)=538.780 E(ANGL)=242.197 | | E(DIHE)=2275.461 E(IMPR)=80.141 E(VDW )=1395.414 E(ELEC)=-21454.355 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=14.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16905.770 grad(E)=0.827 E(BOND)=538.015 E(ANGL)=241.913 | | E(DIHE)=2275.446 E(IMPR)=79.719 E(VDW )=1396.831 E(ELEC)=-21455.800 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=14.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16905.800 grad(E)=0.944 E(BOND)=537.944 E(ANGL)=241.900 | | E(DIHE)=2275.446 E(IMPR)=79.772 E(VDW )=1397.063 E(ELEC)=-21456.029 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=14.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16907.104 grad(E)=0.948 E(BOND)=537.712 E(ANGL)=241.573 | | E(DIHE)=2275.324 E(IMPR)=79.654 E(VDW )=1398.655 E(ELEC)=-21458.036 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=14.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16907.104 grad(E)=0.927 E(BOND)=537.712 E(ANGL)=241.577 | | E(DIHE)=2275.326 E(IMPR)=79.638 E(VDW )=1398.620 E(ELEC)=-21457.993 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=14.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16908.529 grad(E)=0.702 E(BOND)=537.971 E(ANGL)=241.523 | | E(DIHE)=2275.175 E(IMPR)=79.543 E(VDW )=1400.213 E(ELEC)=-21460.900 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=14.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16908.553 grad(E)=0.795 E(BOND)=538.057 E(ANGL)=241.549 | | E(DIHE)=2275.155 E(IMPR)=79.626 E(VDW )=1400.454 E(ELEC)=-21461.331 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=14.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16909.818 grad(E)=0.702 E(BOND)=538.314 E(ANGL)=241.533 | | E(DIHE)=2275.100 E(IMPR)=79.569 E(VDW )=1401.807 E(ELEC)=-21464.070 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=14.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16909.868 grad(E)=0.849 E(BOND)=538.439 E(ANGL)=241.572 | | E(DIHE)=2275.089 E(IMPR)=79.695 E(VDW )=1402.139 E(ELEC)=-21464.728 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=14.758 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16910.920 grad(E)=1.047 E(BOND)=538.504 E(ANGL)=241.531 | | E(DIHE)=2275.061 E(IMPR)=79.876 E(VDW )=1403.823 E(ELEC)=-21467.580 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=14.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16910.963 grad(E)=0.861 E(BOND)=538.448 E(ANGL)=241.511 | | E(DIHE)=2275.064 E(IMPR)=79.707 E(VDW )=1403.538 E(ELEC)=-21467.105 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=14.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16912.292 grad(E)=0.612 E(BOND)=538.255 E(ANGL)=241.436 | | E(DIHE)=2274.895 E(IMPR)=79.662 E(VDW )=1404.947 E(ELEC)=-21469.238 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=14.594 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16912.355 grad(E)=0.740 E(BOND)=538.279 E(ANGL)=241.471 | | E(DIHE)=2274.854 E(IMPR)=79.798 E(VDW )=1405.335 E(ELEC)=-21469.813 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=14.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16913.675 grad(E)=0.666 E(BOND)=538.326 E(ANGL)=241.456 | | E(DIHE)=2274.850 E(IMPR)=79.671 E(VDW )=1406.755 E(ELEC)=-21472.376 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=14.515 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16913.785 grad(E)=0.877 E(BOND)=538.463 E(ANGL)=241.522 | | E(DIHE)=2274.853 E(IMPR)=79.805 E(VDW )=1407.311 E(ELEC)=-21473.355 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=14.495 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16914.254 grad(E)=1.494 E(BOND)=539.332 E(ANGL)=241.852 | | E(DIHE)=2274.761 E(IMPR)=80.466 E(VDW )=1409.330 E(ELEC)=-21477.586 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=14.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16914.640 grad(E)=0.821 E(BOND)=538.906 E(ANGL)=241.664 | | E(DIHE)=2274.795 E(IMPR)=79.775 E(VDW )=1408.509 E(ELEC)=-21475.889 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=14.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16915.696 grad(E)=0.549 E(BOND)=539.319 E(ANGL)=241.674 | | E(DIHE)=2274.658 E(IMPR)=79.749 E(VDW )=1409.539 E(ELEC)=-21478.241 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=14.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16915.910 grad(E)=0.734 E(BOND)=539.751 E(ANGL)=241.781 | | E(DIHE)=2274.567 E(IMPR)=79.971 E(VDW )=1410.268 E(ELEC)=-21479.871 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=14.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16916.932 grad(E)=0.855 E(BOND)=539.903 E(ANGL)=241.428 | | E(DIHE)=2274.454 E(IMPR)=80.157 E(VDW )=1411.669 E(ELEC)=-21482.121 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=14.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16916.932 grad(E)=0.861 E(BOND)=539.906 E(ANGL)=241.426 | | E(DIHE)=2274.454 E(IMPR)=80.162 E(VDW )=1411.678 E(ELEC)=-21482.136 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=14.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16917.952 grad(E)=0.786 E(BOND)=539.760 E(ANGL)=241.106 | | E(DIHE)=2274.404 E(IMPR)=79.981 E(VDW )=1413.164 E(ELEC)=-21483.888 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=14.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16917.952 grad(E)=0.784 E(BOND)=539.760 E(ANGL)=241.106 | | E(DIHE)=2274.404 E(IMPR)=79.980 E(VDW )=1413.160 E(ELEC)=-21483.884 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=14.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16919.104 grad(E)=0.561 E(BOND)=539.375 E(ANGL)=240.947 | | E(DIHE)=2274.390 E(IMPR)=79.662 E(VDW )=1414.389 E(ELEC)=-21485.381 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=14.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16919.280 grad(E)=0.759 E(BOND)=539.281 E(ANGL)=240.935 | | E(DIHE)=2274.388 E(IMPR)=79.732 E(VDW )=1415.106 E(ELEC)=-21486.233 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=14.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16920.470 grad(E)=0.825 E(BOND)=539.228 E(ANGL)=241.375 | | E(DIHE)=2274.328 E(IMPR)=79.405 E(VDW )=1416.904 E(ELEC)=-21489.287 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=14.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16920.472 grad(E)=0.790 E(BOND)=539.216 E(ANGL)=241.347 | | E(DIHE)=2274.330 E(IMPR)=79.393 E(VDW )=1416.828 E(ELEC)=-21489.160 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=14.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16921.199 grad(E)=1.085 E(BOND)=539.508 E(ANGL)=241.755 | | E(DIHE)=2274.367 E(IMPR)=79.452 E(VDW )=1418.508 E(ELEC)=-21492.421 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=14.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16921.330 grad(E)=0.748 E(BOND)=539.368 E(ANGL)=241.605 | | E(DIHE)=2274.354 E(IMPR)=79.207 E(VDW )=1418.030 E(ELEC)=-21491.507 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=14.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16922.238 grad(E)=0.654 E(BOND)=539.438 E(ANGL)=241.452 | | E(DIHE)=2274.305 E(IMPR)=79.191 E(VDW )=1419.126 E(ELEC)=-21493.385 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=14.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.270 grad(E)=0.782 E(BOND)=539.498 E(ANGL)=241.444 | | E(DIHE)=2274.295 E(IMPR)=79.281 E(VDW )=1419.375 E(ELEC)=-21493.803 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=14.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16922.956 grad(E)=0.877 E(BOND)=539.549 E(ANGL)=241.042 | | E(DIHE)=2274.108 E(IMPR)=79.553 E(VDW )=1420.777 E(ELEC)=-21495.694 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=14.502 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16923.010 grad(E)=0.671 E(BOND)=539.507 E(ANGL)=241.105 | | E(DIHE)=2274.146 E(IMPR)=79.356 E(VDW )=1420.476 E(ELEC)=-21495.294 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=14.486 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16923.848 grad(E)=0.468 E(BOND)=539.359 E(ANGL)=240.736 | | E(DIHE)=2274.053 E(IMPR)=79.304 E(VDW )=1421.303 E(ELEC)=-21496.367 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=14.539 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-16924.193 grad(E)=0.641 E(BOND)=539.419 E(ANGL)=240.444 | | E(DIHE)=2273.951 E(IMPR)=79.462 E(VDW )=1422.290 E(ELEC)=-21497.620 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=14.604 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-16925.217 grad(E)=0.803 E(BOND)=540.084 E(ANGL)=240.650 | | E(DIHE)=2273.778 E(IMPR)=79.676 E(VDW )=1423.766 E(ELEC)=-21501.118 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=14.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16925.220 grad(E)=0.761 E(BOND)=540.035 E(ANGL)=240.630 | | E(DIHE)=2273.786 E(IMPR)=79.636 E(VDW )=1423.688 E(ELEC)=-21500.938 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=14.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.883 grad(E)=1.023 E(BOND)=540.967 E(ANGL)=241.235 | | E(DIHE)=2273.467 E(IMPR)=79.793 E(VDW )=1425.012 E(ELEC)=-21504.352 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=14.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16925.979 grad(E)=0.730 E(BOND)=540.674 E(ANGL)=241.043 | | E(DIHE)=2273.549 E(IMPR)=79.576 E(VDW )=1424.661 E(ELEC)=-21503.461 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=14.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16926.882 grad(E)=0.514 E(BOND)=540.989 E(ANGL)=241.068 | | E(DIHE)=2273.412 E(IMPR)=79.386 E(VDW )=1425.580 E(ELEC)=-21505.314 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=14.772 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.963 grad(E)=0.659 E(BOND)=541.189 E(ANGL)=241.121 | | E(DIHE)=2273.362 E(IMPR)=79.458 E(VDW )=1425.955 E(ELEC)=-21506.057 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=14.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16927.819 grad(E)=0.741 E(BOND)=541.023 E(ANGL)=240.356 | | E(DIHE)=2273.478 E(IMPR)=79.494 E(VDW )=1427.042 E(ELEC)=-21507.259 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=14.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16927.824 grad(E)=0.795 E(BOND)=541.025 E(ANGL)=240.309 | | E(DIHE)=2273.487 E(IMPR)=79.530 E(VDW )=1427.125 E(ELEC)=-21507.349 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=14.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16928.481 grad(E)=0.811 E(BOND)=540.890 E(ANGL)=239.658 | | E(DIHE)=2273.500 E(IMPR)=79.650 E(VDW )=1428.297 E(ELEC)=-21508.560 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=14.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16928.520 grad(E)=0.638 E(BOND)=540.887 E(ANGL)=239.764 | | E(DIHE)=2273.496 E(IMPR)=79.516 E(VDW )=1428.070 E(ELEC)=-21508.330 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=14.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.215 grad(E)=0.475 E(BOND)=540.780 E(ANGL)=239.737 | | E(DIHE)=2273.349 E(IMPR)=79.513 E(VDW )=1428.636 E(ELEC)=-21509.284 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=14.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.508 grad(E)=0.712 E(BOND)=540.823 E(ANGL)=239.808 | | E(DIHE)=2273.180 E(IMPR)=79.738 E(VDW )=1429.324 E(ELEC)=-21510.418 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=14.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16930.179 grad(E)=0.973 E(BOND)=540.897 E(ANGL)=240.157 | | E(DIHE)=2273.187 E(IMPR)=79.868 E(VDW )=1430.620 E(ELEC)=-21512.852 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=14.686 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-16930.256 grad(E)=0.716 E(BOND)=540.840 E(ANGL)=240.045 | | E(DIHE)=2273.184 E(IMPR)=79.673 E(VDW )=1430.302 E(ELEC)=-21512.264 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=14.700 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16931.199 grad(E)=0.530 E(BOND)=540.648 E(ANGL)=240.063 | | E(DIHE)=2273.275 E(IMPR)=79.563 E(VDW )=1431.308 E(ELEC)=-21513.950 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=14.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16931.267 grad(E)=0.669 E(BOND)=540.658 E(ANGL)=240.123 | | E(DIHE)=2273.310 E(IMPR)=79.638 E(VDW )=1431.668 E(ELEC)=-21514.539 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=14.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16931.947 grad(E)=0.857 E(BOND)=540.140 E(ANGL)=240.303 | | E(DIHE)=2273.111 E(IMPR)=79.768 E(VDW )=1432.876 E(ELEC)=-21515.985 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=14.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16931.987 grad(E)=0.681 E(BOND)=540.206 E(ANGL)=240.248 | | E(DIHE)=2273.147 E(IMPR)=79.634 E(VDW )=1432.643 E(ELEC)=-21515.711 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=14.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16932.746 grad(E)=0.555 E(BOND)=539.853 E(ANGL)=240.279 | | E(DIHE)=2273.032 E(IMPR)=79.535 E(VDW )=1433.642 E(ELEC)=-21516.912 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=14.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16932.749 grad(E)=0.585 E(BOND)=539.844 E(ANGL)=240.288 | | E(DIHE)=2273.026 E(IMPR)=79.550 E(VDW )=1433.700 E(ELEC)=-21516.980 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=14.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16933.394 grad(E)=0.576 E(BOND)=540.018 E(ANGL)=240.055 | | E(DIHE)=2273.135 E(IMPR)=79.620 E(VDW )=1434.543 E(ELEC)=-21518.513 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=14.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16933.408 grad(E)=0.668 E(BOND)=540.071 E(ANGL)=240.029 | | E(DIHE)=2273.155 E(IMPR)=79.686 E(VDW )=1434.689 E(ELEC)=-21518.777 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=14.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16933.922 grad(E)=0.780 E(BOND)=540.654 E(ANGL)=239.914 | | E(DIHE)=2273.213 E(IMPR)=79.959 E(VDW )=1435.669 E(ELEC)=-21520.978 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=14.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16933.948 grad(E)=0.626 E(BOND)=540.527 E(ANGL)=239.921 | | E(DIHE)=2273.202 E(IMPR)=79.830 E(VDW )=1435.490 E(ELEC)=-21520.580 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=14.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16934.595 grad(E)=0.427 E(BOND)=540.945 E(ANGL)=239.898 | | E(DIHE)=2273.133 E(IMPR)=79.871 E(VDW )=1436.153 E(ELEC)=-21522.199 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=14.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16934.695 grad(E)=0.568 E(BOND)=541.261 E(ANGL)=239.931 | | E(DIHE)=2273.101 E(IMPR)=80.032 E(VDW )=1436.542 E(ELEC)=-21523.135 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=14.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16935.499 grad(E)=0.435 E(BOND)=541.546 E(ANGL)=239.688 | | E(DIHE)=2273.112 E(IMPR)=79.919 E(VDW )=1437.354 E(ELEC)=-21524.647 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=14.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16935.580 grad(E)=0.573 E(BOND)=541.758 E(ANGL)=239.639 | | E(DIHE)=2273.121 E(IMPR)=79.974 E(VDW )=1437.715 E(ELEC)=-21525.305 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=14.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-16936.281 grad(E)=0.848 E(BOND)=541.961 E(ANGL)=239.574 | | E(DIHE)=2272.990 E(IMPR)=79.952 E(VDW )=1438.860 E(ELEC)=-21526.993 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=14.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-16936.313 grad(E)=0.695 E(BOND)=541.887 E(ANGL)=239.561 | | E(DIHE)=2273.011 E(IMPR)=79.876 E(VDW )=1438.660 E(ELEC)=-21526.705 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=14.153 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16936.842 grad(E)=0.762 E(BOND)=542.086 E(ANGL)=239.669 | | E(DIHE)=2272.845 E(IMPR)=79.927 E(VDW )=1439.619 E(ELEC)=-21528.303 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=14.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16936.886 grad(E)=0.576 E(BOND)=542.014 E(ANGL)=239.627 | | E(DIHE)=2272.880 E(IMPR)=79.811 E(VDW )=1439.408 E(ELEC)=-21527.957 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=14.104 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16937.430 grad(E)=0.459 E(BOND)=542.015 E(ANGL)=239.696 | | E(DIHE)=2272.870 E(IMPR)=79.792 E(VDW )=1439.917 E(ELEC)=-21529.047 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=14.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16937.523 grad(E)=0.651 E(BOND)=542.079 E(ANGL)=239.779 | | E(DIHE)=2272.866 E(IMPR)=79.907 E(VDW )=1440.235 E(ELEC)=-21529.719 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=14.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16938.044 grad(E)=0.668 E(BOND)=542.174 E(ANGL)=239.910 | | E(DIHE)=2273.026 E(IMPR)=79.708 E(VDW )=1441.071 E(ELEC)=-21531.323 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=14.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16938.062 grad(E)=0.557 E(BOND)=542.141 E(ANGL)=239.878 | | E(DIHE)=2273.001 E(IMPR)=79.675 E(VDW )=1440.942 E(ELEC)=-21531.079 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=14.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16938.620 grad(E)=0.430 E(BOND)=541.955 E(ANGL)=239.766 | | E(DIHE)=2273.004 E(IMPR)=79.568 E(VDW )=1441.413 E(ELEC)=-21531.731 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=14.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16938.735 grad(E)=0.619 E(BOND)=541.906 E(ANGL)=239.736 | | E(DIHE)=2273.009 E(IMPR)=79.624 E(VDW )=1441.751 E(ELEC)=-21532.187 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=14.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.103 grad(E)=0.841 E(BOND)=541.631 E(ANGL)=239.811 | | E(DIHE)=2272.851 E(IMPR)=79.729 E(VDW )=1442.552 E(ELEC)=-21533.132 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=14.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16939.198 grad(E)=0.545 E(BOND)=541.682 E(ANGL)=239.766 | | E(DIHE)=2272.899 E(IMPR)=79.550 E(VDW )=1442.299 E(ELEC)=-21532.839 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=14.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.726 grad(E)=0.376 E(BOND)=541.434 E(ANGL)=239.816 | | E(DIHE)=2272.921 E(IMPR)=79.381 E(VDW )=1442.751 E(ELEC)=-21533.485 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=14.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.875 grad(E)=0.517 E(BOND)=541.312 E(ANGL)=239.923 | | E(DIHE)=2272.943 E(IMPR)=79.370 E(VDW )=1443.156 E(ELEC)=-21534.051 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=14.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.505 grad(E)=0.498 E(BOND)=541.422 E(ANGL)=240.080 | | E(DIHE)=2272.976 E(IMPR)=79.244 E(VDW )=1444.038 E(ELEC)=-21535.849 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=14.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16940.506 grad(E)=0.517 E(BOND)=541.433 E(ANGL)=240.091 | | E(DIHE)=2272.977 E(IMPR)=79.251 E(VDW )=1444.073 E(ELEC)=-21535.920 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=14.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.887 grad(E)=0.874 E(BOND)=541.813 E(ANGL)=240.096 | | E(DIHE)=2272.868 E(IMPR)=79.569 E(VDW )=1445.013 E(ELEC)=-21537.909 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=14.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16940.957 grad(E)=0.610 E(BOND)=541.667 E(ANGL)=240.071 | | E(DIHE)=2272.898 E(IMPR)=79.371 E(VDW )=1444.744 E(ELEC)=-21537.348 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=14.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16941.409 grad(E)=0.471 E(BOND)=541.901 E(ANGL)=239.900 | | E(DIHE)=2272.835 E(IMPR)=79.485 E(VDW )=1445.419 E(ELEC)=-21538.609 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=14.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16941.409 grad(E)=0.472 E(BOND)=541.901 E(ANGL)=239.900 | | E(DIHE)=2272.835 E(IMPR)=79.486 E(VDW )=1445.420 E(ELEC)=-21538.611 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=14.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16941.804 grad(E)=0.366 E(BOND)=541.860 E(ANGL)=239.625 | | E(DIHE)=2272.852 E(IMPR)=79.557 E(VDW )=1445.838 E(ELEC)=-21539.189 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=14.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-16941.918 grad(E)=0.549 E(BOND)=541.894 E(ANGL)=239.424 | | E(DIHE)=2272.871 E(IMPR)=79.731 E(VDW )=1446.217 E(ELEC)=-21539.705 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=14.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16942.231 grad(E)=0.716 E(BOND)=542.159 E(ANGL)=239.261 | | E(DIHE)=2272.835 E(IMPR)=79.811 E(VDW )=1447.031 E(ELEC)=-21541.029 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=14.517 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16942.286 grad(E)=0.496 E(BOND)=542.058 E(ANGL)=239.289 | | E(DIHE)=2272.844 E(IMPR)=79.696 E(VDW )=1446.803 E(ELEC)=-21540.662 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=14.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16942.725 grad(E)=0.338 E(BOND)=542.266 E(ANGL)=239.395 | | E(DIHE)=2272.799 E(IMPR)=79.534 E(VDW )=1447.252 E(ELEC)=-21541.711 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=14.521 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16942.822 grad(E)=0.463 E(BOND)=542.492 E(ANGL)=239.519 | | E(DIHE)=2272.770 E(IMPR)=79.509 E(VDW )=1447.586 E(ELEC)=-21542.481 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=14.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16943.315 grad(E)=0.465 E(BOND)=542.631 E(ANGL)=239.635 | | E(DIHE)=2272.916 E(IMPR)=79.405 E(VDW )=1448.143 E(ELEC)=-21543.820 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=14.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16943.318 grad(E)=0.503 E(BOND)=542.653 E(ANGL)=239.652 | | E(DIHE)=2272.929 E(IMPR)=79.416 E(VDW )=1448.192 E(ELEC)=-21543.935 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=14.546 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16943.693 grad(E)=0.714 E(BOND)=542.320 E(ANGL)=239.605 | | E(DIHE)=2272.916 E(IMPR)=79.548 E(VDW )=1448.718 E(ELEC)=-21544.546 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=14.564 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16943.717 grad(E)=0.566 E(BOND)=542.366 E(ANGL)=239.602 | | E(DIHE)=2272.918 E(IMPR)=79.461 E(VDW )=1448.614 E(ELEC)=-21544.427 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=14.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.157 grad(E)=0.435 E(BOND)=541.976 E(ANGL)=239.476 | | E(DIHE)=2272.824 E(IMPR)=79.392 E(VDW )=1449.012 E(ELEC)=-21544.588 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=14.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16944.162 grad(E)=0.481 E(BOND)=541.941 E(ANGL)=239.468 | | E(DIHE)=2272.813 E(IMPR)=79.411 E(VDW )=1449.058 E(ELEC)=-21544.606 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=14.576 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.560 grad(E)=0.416 E(BOND)=541.801 E(ANGL)=239.208 | | E(DIHE)=2272.805 E(IMPR)=79.390 E(VDW )=1449.349 E(ELEC)=-21544.890 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=14.576 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.587 grad(E)=0.532 E(BOND)=541.779 E(ANGL)=239.137 | | E(DIHE)=2272.803 E(IMPR)=79.443 E(VDW )=1449.449 E(ELEC)=-21544.984 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=14.576 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.963 grad(E)=0.501 E(BOND)=541.904 E(ANGL)=238.942 | | E(DIHE)=2272.836 E(IMPR)=79.486 E(VDW )=1449.775 E(ELEC)=-21545.692 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=14.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16944.968 grad(E)=0.445 E(BOND)=541.882 E(ANGL)=238.956 | | E(DIHE)=2272.832 E(IMPR)=79.455 E(VDW )=1449.740 E(ELEC)=-21545.618 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=14.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16945.336 grad(E)=0.366 E(BOND)=541.901 E(ANGL)=239.083 | | E(DIHE)=2272.809 E(IMPR)=79.359 E(VDW )=1449.927 E(ELEC)=-21546.154 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=14.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16945.397 grad(E)=0.522 E(BOND)=541.953 E(ANGL)=239.188 | | E(DIHE)=2272.796 E(IMPR)=79.386 E(VDW )=1450.043 E(ELEC)=-21546.477 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=14.556 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16945.723 grad(E)=0.542 E(BOND)=541.948 E(ANGL)=239.357 | | E(DIHE)=2272.720 E(IMPR)=79.338 E(VDW )=1450.284 E(ELEC)=-21547.072 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=14.539 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16945.743 grad(E)=0.426 E(BOND)=541.934 E(ANGL)=239.314 | | E(DIHE)=2272.734 E(IMPR)=79.294 E(VDW )=1450.236 E(ELEC)=-21546.958 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=14.542 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.093 grad(E)=0.290 E(BOND)=541.796 E(ANGL)=239.165 | | E(DIHE)=2272.740 E(IMPR)=79.165 E(VDW )=1450.340 E(ELEC)=-21547.048 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=14.532 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.217 grad(E)=0.390 E(BOND)=541.742 E(ANGL)=239.061 | | E(DIHE)=2272.748 E(IMPR)=79.111 E(VDW )=1450.455 E(ELEC)=-21547.139 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=14.521 | | 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= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-16946.616 grad(E)=0.491 E(BOND)=541.927 E(ANGL)=238.811 | | E(DIHE)=2272.733 E(IMPR)=79.302 E(VDW )=1450.570 E(ELEC)=-21547.720 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=14.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.616 grad(E)=0.495 E(BOND)=541.929 E(ANGL)=238.810 | | E(DIHE)=2272.733 E(IMPR)=79.305 E(VDW )=1450.571 E(ELEC)=-21547.724 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=14.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.824 grad(E)=0.705 E(BOND)=542.361 E(ANGL)=238.793 | | E(DIHE)=2272.757 E(IMPR)=79.496 E(VDW )=1450.667 E(ELEC)=-21548.620 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=14.543 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16946.886 grad(E)=0.448 E(BOND)=542.201 E(ANGL)=238.785 | | E(DIHE)=2272.749 E(IMPR)=79.341 E(VDW )=1450.634 E(ELEC)=-21548.330 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=14.538 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.203 grad(E)=0.314 E(BOND)=542.416 E(ANGL)=238.872 | | E(DIHE)=2272.751 E(IMPR)=79.235 E(VDW )=1450.673 E(ELEC)=-21548.891 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=14.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16947.277 grad(E)=0.434 E(BOND)=542.632 E(ANGL)=238.970 | | E(DIHE)=2272.755 E(IMPR)=79.231 E(VDW )=1450.705 E(ELEC)=-21549.320 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=14.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16947.569 grad(E)=0.531 E(BOND)=542.820 E(ANGL)=239.145 | | E(DIHE)=2272.625 E(IMPR)=79.125 E(VDW )=1450.731 E(ELEC)=-21549.808 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=14.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16947.582 grad(E)=0.437 E(BOND)=542.777 E(ANGL)=239.108 | | E(DIHE)=2272.646 E(IMPR)=79.104 E(VDW )=1450.726 E(ELEC)=-21549.727 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=14.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.922 grad(E)=0.386 E(BOND)=542.666 E(ANGL)=239.139 | | E(DIHE)=2272.585 E(IMPR)=79.010 E(VDW )=1450.739 E(ELEC)=-21549.859 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=14.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16947.927 grad(E)=0.435 E(BOND)=542.661 E(ANGL)=239.150 | | E(DIHE)=2272.577 E(IMPR)=79.020 E(VDW )=1450.742 E(ELEC)=-21549.877 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=14.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16948.256 grad(E)=0.450 E(BOND)=542.530 E(ANGL)=239.106 | | E(DIHE)=2272.589 E(IMPR)=78.998 E(VDW )=1450.773 E(ELEC)=-21550.050 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=14.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16948.256 grad(E)=0.437 E(BOND)=542.532 E(ANGL)=239.106 | | E(DIHE)=2272.588 E(IMPR)=78.993 E(VDW )=1450.772 E(ELEC)=-21550.045 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=14.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.553 grad(E)=0.485 E(BOND)=542.524 E(ANGL)=239.114 | | E(DIHE)=2272.613 E(IMPR)=79.045 E(VDW )=1450.854 E(ELEC)=-21550.509 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=14.575 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16948.556 grad(E)=0.441 E(BOND)=542.519 E(ANGL)=239.109 | | E(DIHE)=2272.611 E(IMPR)=79.023 E(VDW )=1450.847 E(ELEC)=-21550.469 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=14.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.904 grad(E)=0.341 E(BOND)=542.604 E(ANGL)=239.202 | | E(DIHE)=2272.557 E(IMPR)=79.072 E(VDW )=1450.913 E(ELEC)=-21551.072 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=14.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16948.913 grad(E)=0.396 E(BOND)=542.637 E(ANGL)=239.230 | | E(DIHE)=2272.548 E(IMPR)=79.108 E(VDW )=1450.926 E(ELEC)=-21551.186 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=14.581 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16949.148 grad(E)=0.557 E(BOND)=542.600 E(ANGL)=239.208 | | E(DIHE)=2272.490 E(IMPR)=79.182 E(VDW )=1450.950 E(ELEC)=-21551.392 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=14.586 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16949.156 grad(E)=0.469 E(BOND)=542.598 E(ANGL)=239.206 | | E(DIHE)=2272.499 E(IMPR)=79.141 E(VDW )=1450.946 E(ELEC)=-21551.361 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=14.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16949.454 grad(E)=0.304 E(BOND)=542.493 E(ANGL)=239.108 | | E(DIHE)=2272.482 E(IMPR)=79.035 E(VDW )=1450.930 E(ELEC)=-21551.312 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=14.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16949.471 grad(E)=0.370 E(BOND)=542.482 E(ANGL)=239.091 | | E(DIHE)=2272.477 E(IMPR)=79.039 E(VDW )=1450.926 E(ELEC)=-21551.297 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=14.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.015, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.004 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.114 E(NOE)= 0.652 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.111 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.161 E(NOE)= 1.297 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.692 ========== spectrum 1 restraint 339 ========== set-i-atoms 38 ILE HD11 38 ILE HD12 38 ILE HD13 set-j-atoms 55 LYS HG1 55 LYS HG2 R= 5.561 NOE= 0.00 (- 0.00/+ 5.42) Delta= -0.141 E(NOE)= 0.990 ========== spectrum 1 restraint 537 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.895 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.527 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.177 E(NOE)= 1.568 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.024 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.134 E(NOE)= 0.894 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.350 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 879 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.499 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.179 E(NOE)= 1.596 NOEPRI: RMS diff. = 0.015, #(violat.> 0.1)= 9 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.1)= 9 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 9.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.150181E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.606 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.605660 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.405 1.458 -0.053 0.700 250.000 ( 56 C | 57 N ) 1.261 1.329 -0.068 1.162 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.184633E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ3 ) 115.471 109.469 6.002 0.549 50.000 ( 13 C | 14 N | 14 HN ) 124.607 119.249 5.358 0.437 50.000 ( 40 N | 40 CA | 40 C ) 106.095 111.140 -5.045 1.938 250.000 ( 56 CA | 56 CB | 56 HB1 ) 103.373 109.283 -5.911 0.532 50.000 ( 56 CA | 56 CB | 56 CG ) 119.671 114.059 5.612 2.399 250.000 ( 63 N | 63 CA | 63 C ) 104.251 111.140 -6.889 3.614 250.000 ( 71 CB | 71 CA | 71 C ) 114.441 109.075 5.366 2.193 250.000 ( 80 N | 80 CA | 80 C ) 104.978 111.140 -6.161 2.891 250.000 ( 87 N | 87 CA | 87 C ) 105.931 111.140 -5.208 2.066 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.946 120.002 -6.056 0.559 50.000 ( 89 N | 89 CA | 89 C ) 104.510 111.140 -6.629 3.347 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.756 120.002 -5.245 0.419 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.085 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08549 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.523 180.000 5.477 0.914 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -173.496 180.000 -6.504 1.288 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -174.938 180.000 -5.062 0.781 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.406 180.000 8.594 2.250 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 173.221 180.000 6.779 1.400 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.715 180.000 -6.285 1.203 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.973 180.000 5.027 0.770 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.900 180.000 -6.100 1.133 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 173.524 180.000 6.476 1.277 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.475 180.000 5.525 0.930 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.091 180.000 -7.909 1.905 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.556 180.000 -5.444 0.903 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 167.792 180.000 12.208 4.540 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -167.472 180.000 -12.528 4.781 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.545 180.000 -7.455 1.693 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.951 180.000 -8.049 1.973 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.935 180.000 -5.065 0.781 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.126 180.000 5.874 1.051 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 172.382 180.000 7.618 1.768 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -172.715 180.000 -7.285 1.616 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 172.188 180.000 7.812 1.859 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.246 180.000 -5.754 1.008 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 172.842 180.000 7.158 1.561 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.745 180.000 5.255 0.841 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -173.990 180.000 -6.010 1.100 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.513 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.51301 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 4755 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4755 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 178654 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3582.911 grad(E)=2.684 E(BOND)=47.496 E(ANGL)=199.915 | | E(DIHE)=454.495 E(IMPR)=79.039 E(VDW )=-480.610 E(ELEC)=-3901.057 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=14.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4755 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_16.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= 4755 current= 0 HEAP: maximum use= 2432259 current use= 822672 X-PLOR: total CPU time= 872.1200 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:37:44 28-Dec-04