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: 3-Feb-04 08:45:35 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g01050/valid/168e/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: 3-Feb-04 23:10:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(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/at3g01050/valid/168e/analyzed_input/analyzed_12.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -234.747 COOR>REMARK E-NOE_restraints: 31.9072 COOR>REMARK E-CDIH_restraints: 0.65114 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.369075E-02 COOR>REMARK RMS-CDIH_restraints: 0.295982 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 4 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:54:23 created by user: COOR>ATOM 1 HA GLU 1 1.468 -0.497 -1.990 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.354 1.428 -1.716 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.217000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.629000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.239000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.433000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.026000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.158000 X-PLOR>evaluate ($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= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1589(MAXA= 36000) NBOND= 1600(MAXB= 36000) NTHETA= 2926(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1658(MAXA= 36000) NBOND= 1646(MAXB= 36000) NTHETA= 2949(MAXT= 36000) NGRP= 127(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2306(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1685(MAXA= 36000) NBOND= 1664(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2333(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1685(MAXA= 36000) NBOND= 1664(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2333(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1823(MAXA= 36000) NBOND= 1756(MAXB= 36000) NTHETA= 3004(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2471(MAXA= 36000) NBOND= 2188(MAXB= 36000) NTHETA= 3220(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2018(MAXA= 36000) NBOND= 1886(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 247(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2666(MAXA= 36000) NBOND= 2318(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2168(MAXA= 36000) NBOND= 1986(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2816(MAXA= 36000) NBOND= 2418(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2171(MAXA= 36000) NBOND= 1988(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 298(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2819(MAXA= 36000) NBOND= 2420(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2288(MAXA= 36000) NBOND= 2066(MAXB= 36000) NTHETA= 3159(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2936(MAXA= 36000) NBOND= 2498(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2489(MAXA= 36000) NBOND= 2200(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3137(MAXA= 36000) NBOND= 2632(MAXB= 36000) NTHETA= 3442(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2705(MAXA= 36000) NBOND= 2344(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3353(MAXA= 36000) NBOND= 2776(MAXB= 36000) NTHETA= 3514(MAXT= 36000) NGRP= 692(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2855(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3503(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2876(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3722(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3119(MAXA= 36000) NBOND= 2620(MAXB= 36000) NTHETA= 3436(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3767(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 830(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3368(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4016(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3455(MAXA= 36000) NBOND= 2844(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4103(MAXA= 36000) NBOND= 3276(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 3568(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3701(MAXA= 36000) NBOND= 3008(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4349(MAXA= 36000) NBOND= 3440(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3761(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4409(MAXA= 36000) NBOND= 3480(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 1044(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3761(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4409(MAXA= 36000) NBOND= 3480(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 1044(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3773(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3654(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4619(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4142(MAXA= 36000) NBOND= 3302(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4145(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4217(MAXA= 36000) NBOND= 3352(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4424(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5072(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4640(MAXA= 36000) NBOND= 3634(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 1121(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5288(MAXA= 36000) NBOND= 4066(MAXB= 36000) NTHETA= 4159(MAXT= 36000) NGRP= 1337(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4676(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5324(MAXA= 36000) NBOND= 4090(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4676(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5324(MAXA= 36000) NBOND= 4090(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4712(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5360(MAXA= 36000) NBOND= 4114(MAXB= 36000) NTHETA= 4183(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4718(MAXA= 36000) NBOND= 3686(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5366(MAXA= 36000) NBOND= 4118(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4718(MAXA= 36000) NBOND= 3686(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5366(MAXA= 36000) NBOND= 4118(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4718(MAXA= 36000) NBOND= 3686(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5366(MAXA= 36000) NBOND= 4118(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4730(MAXA= 36000) NBOND= 3694(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5378(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4772(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5420(MAXA= 36000) NBOND= 4154(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4772(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5420(MAXA= 36000) NBOND= 4154(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4772(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5420(MAXA= 36000) NBOND= 4154(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4784(MAXA= 36000) NBOND= 3730(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 1169(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5432(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 1385(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5486(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5486(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5486(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5486(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5486(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4838 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/at3g01050/valid/168e/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 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 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.290 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 13 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.460 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.310 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.680 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.070 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 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 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 3 atoms have been selected out of 4838 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.510 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.180 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 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 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 95 and name HB# ) (resid 96 and name HN ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 4838 SELRPN: 1 atoms have been selected out of 4838 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4838 SELRPN: 2 atoms have been selected out of 4838 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/at3g01050/valid/168e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4838 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4838 force-constant= 1 135 21 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3252 atoms have been selected out of 4838 SELRPN: 3252 atoms have been selected out of 4838 SELRPN: 3252 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1586 atoms have been selected out of 4838 SELRPN: 1586 atoms have been selected out of 4838 SELRPN: 1586 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 4838 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9756 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12247 exclusions, 4145 interactions(1-4) and 8102 GB exclusions NBONDS: found 470168 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8839.512 grad(E)=16.514 E(BOND)=251.257 E(ANGL)=165.823 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1055.023 E(ELEC)=-11072.002 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8927.582 grad(E)=15.397 E(BOND)=256.028 E(ANGL)=172.853 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1045.815 E(ELEC)=-11162.664 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9050.024 grad(E)=14.973 E(BOND)=336.879 E(ANGL)=289.894 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1017.583 E(ELEC)=-11454.766 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9202.404 grad(E)=14.145 E(BOND)=450.266 E(ANGL)=219.417 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=995.368 E(ELEC)=-11627.842 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9269.991 grad(E)=14.387 E(BOND)=666.439 E(ANGL)=174.701 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=970.304 E(ELEC)=-11841.822 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9484.265 grad(E)=14.101 E(BOND)=702.562 E(ANGL)=176.966 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=963.755 E(ELEC)=-12087.936 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9624.457 grad(E)=15.396 E(BOND)=979.306 E(ANGL)=196.614 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=966.605 E(ELEC)=-12527.369 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9940.714 grad(E)=17.945 E(BOND)=866.255 E(ANGL)=272.703 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=996.605 E(ELEC)=-12836.664 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9945.906 grad(E)=17.096 E(BOND)=865.090 E(ANGL)=241.202 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=990.488 E(ELEC)=-12803.072 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10338.849 grad(E)=15.274 E(BOND)=789.302 E(ANGL)=214.590 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1008.248 E(ELEC)=-13111.375 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-10345.996 grad(E)=15.740 E(BOND)=796.518 E(ANGL)=240.139 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1015.551 E(ELEC)=-13158.591 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-10467.838 grad(E)=15.429 E(BOND)=546.088 E(ANGL)=234.508 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1007.374 E(ELEC)=-13016.195 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10497.445 grad(E)=14.082 E(BOND)=601.346 E(ANGL)=192.262 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1009.146 E(ELEC)=-13060.586 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10556.716 grad(E)=13.780 E(BOND)=531.609 E(ANGL)=178.584 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1007.494 E(ELEC)=-13034.790 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10577.089 grad(E)=14.125 E(BOND)=479.252 E(ANGL)=185.347 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1006.263 E(ELEC)=-13008.338 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10640.525 grad(E)=14.379 E(BOND)=418.907 E(ANGL)=260.744 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=992.614 E(ELEC)=-13073.177 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10643.347 grad(E)=14.083 E(BOND)=426.413 E(ANGL)=237.293 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=994.641 E(ELEC)=-13062.081 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10739.423 grad(E)=14.011 E(BOND)=398.985 E(ANGL)=237.687 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=988.358 E(ELEC)=-13124.840 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470146 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10833.604 grad(E)=15.012 E(BOND)=440.744 E(ANGL)=255.604 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=985.521 E(ELEC)=-13275.860 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11020.192 grad(E)=15.364 E(BOND)=482.019 E(ANGL)=194.015 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=971.445 E(ELEC)=-13428.057 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11020.228 grad(E)=15.316 E(BOND)=480.942 E(ANGL)=192.917 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=971.494 E(ELEC)=-13425.967 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11149.022 grad(E)=14.845 E(BOND)=780.682 E(ANGL)=223.838 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=975.063 E(ELEC)=-13888.992 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11171.319 grad(E)=14.151 E(BOND)=668.213 E(ANGL)=195.536 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=970.446 E(ELEC)=-13765.900 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11220.271 grad(E)=13.856 E(BOND)=622.518 E(ANGL)=189.509 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=965.040 E(ELEC)=-13757.725 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11220.320 grad(E)=13.829 E(BOND)=623.475 E(ANGL)=188.598 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=965.196 E(ELEC)=-13757.975 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-11263.115 grad(E)=13.632 E(BOND)=579.569 E(ANGL)=184.339 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=963.905 E(ELEC)=-13751.314 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-11287.377 grad(E)=13.847 E(BOND)=539.777 E(ANGL)=191.126 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=962.630 E(ELEC)=-13741.297 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-11369.445 grad(E)=13.915 E(BOND)=434.281 E(ANGL)=227.814 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=974.961 E(ELEC)=-13766.887 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11375.099 grad(E)=14.204 E(BOND)=410.114 E(ANGL)=250.033 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=980.141 E(ELEC)=-13775.773 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470348 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11458.773 grad(E)=14.841 E(BOND)=461.296 E(ANGL)=264.060 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1015.772 E(ELEC)=-13960.288 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11461.502 grad(E)=14.515 E(BOND)=447.260 E(ANGL)=254.250 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1009.720 E(ELEC)=-13933.118 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-11554.669 grad(E)=13.894 E(BOND)=477.334 E(ANGL)=188.800 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1027.997 E(ELEC)=-14009.186 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11561.934 grad(E)=14.104 E(BOND)=495.457 E(ANGL)=183.258 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1035.602 E(ELEC)=-14036.638 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11600.631 grad(E)=14.083 E(BOND)=666.530 E(ANGL)=205.730 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1067.958 E(ELEC)=-14301.236 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11608.018 grad(E)=13.795 E(BOND)=608.846 E(ANGL)=191.860 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1058.019 E(ELEC)=-14227.130 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-11642.405 grad(E)=13.640 E(BOND)=594.270 E(ANGL)=189.363 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1059.776 E(ELEC)=-14246.200 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11653.849 grad(E)=13.878 E(BOND)=593.310 E(ANGL)=195.424 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1061.965 E(ELEC)=-14264.934 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11705.327 grad(E)=13.787 E(BOND)=572.428 E(ANGL)=189.395 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1067.903 E(ELEC)=-14295.439 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11706.002 grad(E)=13.880 E(BOND)=571.653 E(ANGL)=192.444 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1068.848 E(ELEC)=-14299.334 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11784.791 grad(E)=13.693 E(BOND)=513.672 E(ANGL)=206.619 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1078.175 E(ELEC)=-14343.644 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- 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 4838 X-PLOR> vector do (refx=x) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1863 atoms have been selected out of 4838 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4838 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4838 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4838 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4838 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4838 SELRPN: 0 atoms have been selected out of 4838 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14514 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12247 exclusions, 4145 interactions(1-4) and 8102 GB exclusions NBONDS: found 470635 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 =-11784.791 grad(E)=13.693 E(BOND)=513.672 E(ANGL)=206.619 | | E(DIHE)=727.556 E(IMPR)=0.273 E(VDW )=1078.175 E(ELEC)=-14343.644 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11775.991 grad(E)=13.365 E(BOND)=503.264 E(ANGL)=205.314 | | E(DIHE)=727.513 E(IMPR)=22.604 E(VDW )=1076.697 E(ELEC)=-14343.861 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=31.839 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11786.880 grad(E)=13.644 E(BOND)=512.062 E(ANGL)=206.419 | | E(DIHE)=727.549 E(IMPR)=0.272 E(VDW )=1077.949 E(ELEC)=-14343.677 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11770.332 grad(E)=13.499 E(BOND)=507.636 E(ANGL)=205.865 | | E(DIHE)=727.531 E(IMPR)=22.571 E(VDW )=1077.322 E(ELEC)=-14343.769 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=31.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11787.254 grad(E)=13.635 E(BOND)=511.773 E(ANGL)=206.383 | | E(DIHE)=727.548 E(IMPR)=0.272 E(VDW )=1077.908 E(ELEC)=-14343.683 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=31.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11789.949 grad(E)=13.572 E(BOND)=509.699 E(ANGL)=206.123 | | E(DIHE)=727.539 E(IMPR)=0.272 E(VDW )=1077.615 E(ELEC)=-14343.726 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=31.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.291 grad(E)=13.540 E(BOND)=508.666 E(ANGL)=205.994 | | E(DIHE)=727.535 E(IMPR)=0.272 E(VDW )=1077.469 E(ELEC)=-14343.747 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.961 grad(E)=13.525 E(BOND)=508.151 E(ANGL)=205.929 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.395 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.999 grad(E)=13.507 E(BOND)=507.893 E(ANGL)=205.897 | | E(DIHE)=727.532 E(IMPR)=22.569 E(VDW )=1077.359 E(ELEC)=-14343.763 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=31.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.963 grad(E)=13.525 E(BOND)=508.150 E(ANGL)=205.929 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.395 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.833 grad(E)=13.511 E(BOND)=508.022 E(ANGL)=205.913 | | E(DIHE)=727.533 E(IMPR)=22.568 E(VDW )=1077.377 E(ELEC)=-14343.761 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.963 grad(E)=13.525 E(BOND)=508.150 E(ANGL)=205.929 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.395 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.750 grad(E)=13.513 E(BOND)=508.086 E(ANGL)=205.921 | | E(DIHE)=727.533 E(IMPR)=22.568 E(VDW )=1077.386 E(ELEC)=-14343.759 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.963 grad(E)=13.525 E(BOND)=508.150 E(ANGL)=205.929 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.395 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.709 grad(E)=13.514 E(BOND)=508.118 E(ANGL)=205.925 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.391 E(ELEC)=-14343.759 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.963 grad(E)=13.525 E(BOND)=508.150 E(ANGL)=205.929 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.395 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.699 grad(E)=13.514 E(BOND)=508.126 E(ANGL)=205.926 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.392 E(ELEC)=-14343.759 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.694 grad(E)=13.515 E(BOND)=508.130 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.392 E(ELEC)=-14343.759 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.690 grad(E)=13.515 E(BOND)=508.132 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.134 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.524 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14514 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11782.975 grad(E)=13.200 E(BOND)=497.897 E(ANGL)=204.630 | | E(DIHE)=727.490 E(IMPR)=22.645 E(VDW )=1075.909 E(ELEC)=-14343.981 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=31.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11771.712 grad(E)=13.468 E(BOND)=506.572 E(ANGL)=205.731 | | E(DIHE)=727.527 E(IMPR)=22.579 E(VDW )=1077.169 E(ELEC)=-14343.792 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=31.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.735 grad(E)=13.514 E(BOND)=508.098 E(ANGL)=205.923 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.388 E(ELEC)=-14343.759 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.689 grad(E)=13.515 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=22.567 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4838 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4838 atoms have been selected out of 4838 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1863 atoms have been selected out of 4838 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.88318 -0.06431 -20.87636 velocity [A/ps] : 0.00424 -0.00706 -0.01246 ang. mom. [amu A/ps] : 33063.55458 13373.61339 108591.46641 kin. ener. [Kcal/mol] : 0.06452 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.88318 -0.06431 -20.87636 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10373.662 E(kin)=1418.322 temperature=98.351 | | Etotal =-11791.984 grad(E)=13.525 E(BOND)=508.133 E(ANGL)=205.927 | | E(DIHE)=727.533 E(IMPR)=0.272 E(VDW )=1077.393 E(ELEC)=-14343.758 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10366.099 E(kin)=1493.358 temperature=103.554 | | Etotal =-11859.458 grad(E)=14.189 E(BOND)=670.921 E(ANGL)=485.023 | | E(DIHE)=704.649 E(IMPR)=56.847 E(VDW )=754.706 E(ELEC)=-15164.303 | | E(HARM)=608.898 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10229.856 E(kin)=1457.934 temperature=101.098 | | Etotal =-11687.790 grad(E)=14.638 E(BOND)=622.920 E(ANGL)=393.410 | | E(DIHE)=708.657 E(IMPR)=58.224 E(VDW )=756.202 E(ELEC)=-14793.460 | | E(HARM)=546.453 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=16.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.444 E(kin)=99.966 temperature=6.932 | | Etotal =121.241 grad(E)=1.273 E(BOND)=61.065 E(ANGL)=64.557 | | E(DIHE)=8.499 E(IMPR)=12.772 E(VDW )=98.112 E(ELEC)=233.072 | | E(HARM)=243.977 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=6.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10723.487 E(kin)=1465.532 temperature=101.625 | | Etotal =-12189.019 grad(E)=14.438 E(BOND)=620.228 E(ANGL)=472.534 | | E(DIHE)=684.939 E(IMPR)=86.403 E(VDW )=738.155 E(ELEC)=-15483.839 | | E(HARM)=666.512 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=23.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10546.329 E(kin)=1501.441 temperature=104.115 | | Etotal =-12047.770 grad(E)=13.887 E(BOND)=617.160 E(ANGL)=472.384 | | E(DIHE)=691.566 E(IMPR)=73.202 E(VDW )=763.654 E(ELEC)=-15371.686 | | E(HARM)=679.872 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.066 E(kin)=55.983 temperature=3.882 | | Etotal =112.246 grad(E)=0.993 E(BOND)=56.442 E(ANGL)=31.492 | | E(DIHE)=4.968 E(IMPR)=8.441 E(VDW )=16.785 E(ELEC)=79.760 | | E(HARM)=27.808 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10388.092 E(kin)=1479.688 temperature=102.606 | | Etotal =-11867.780 grad(E)=14.262 E(BOND)=620.040 E(ANGL)=432.897 | | E(DIHE)=700.112 E(IMPR)=65.713 E(VDW )=759.928 E(ELEC)=-15082.573 | | E(HARM)=613.163 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.672 E(kin)=83.886 temperature=5.817 | | Etotal =214.583 grad(E)=1.202 E(BOND)=58.870 E(ANGL)=64.334 | | E(DIHE)=11.022 E(IMPR)=13.163 E(VDW )=70.482 E(ELEC)=337.533 | | E(HARM)=186.008 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=5.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10771.956 E(kin)=1504.548 temperature=104.330 | | Etotal =-12276.504 grad(E)=12.610 E(BOND)=537.579 E(ANGL)=396.869 | | E(DIHE)=688.346 E(IMPR)=89.770 E(VDW )=743.830 E(ELEC)=-15364.119 | | E(HARM)=610.452 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=18.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10757.563 E(kin)=1450.269 temperature=100.566 | | Etotal =-12207.832 grad(E)=13.360 E(BOND)=589.010 E(ANGL)=448.680 | | E(DIHE)=686.961 E(IMPR)=99.087 E(VDW )=753.410 E(ELEC)=-15424.419 | | E(HARM)=616.782 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=19.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.427 E(kin)=46.136 temperature=3.199 | | Etotal =44.356 grad(E)=0.788 E(BOND)=49.652 E(ANGL)=24.412 | | E(DIHE)=2.253 E(IMPR)=13.035 E(VDW )=13.752 E(ELEC)=30.929 | | E(HARM)=24.801 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=1.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10511.249 E(kin)=1469.881 temperature=101.926 | | Etotal =-11981.131 grad(E)=13.961 E(BOND)=609.697 E(ANGL)=438.158 | | E(DIHE)=695.728 E(IMPR)=76.838 E(VDW )=757.756 E(ELEC)=-15196.521 | | E(HARM)=614.369 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=19.784 | | 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)=227.261 E(kin)=74.787 temperature=5.186 | | Etotal =238.851 grad(E)=1.162 E(BOND)=57.846 E(ANGL)=54.893 | | E(DIHE)=11.005 E(IMPR)=20.486 E(VDW )=58.175 E(ELEC)=319.749 | | E(HARM)=152.558 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10807.211 E(kin)=1387.612 temperature=96.221 | | Etotal =-12194.823 grad(E)=13.581 E(BOND)=592.044 E(ANGL)=428.309 | | E(DIHE)=697.283 E(IMPR)=61.037 E(VDW )=737.474 E(ELEC)=-15362.071 | | E(HARM)=631.268 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=16.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10815.501 E(kin)=1446.078 temperature=100.276 | | Etotal =-12261.579 grad(E)=13.198 E(BOND)=570.804 E(ANGL)=412.893 | | E(DIHE)=695.142 E(IMPR)=74.298 E(VDW )=747.694 E(ELEC)=-15380.232 | | E(HARM)=597.551 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=17.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.071 E(kin)=40.416 temperature=2.803 | | Etotal =38.606 grad(E)=0.621 E(BOND)=48.043 E(ANGL)=14.750 | | E(DIHE)=2.243 E(IMPR)=6.911 E(VDW )=8.406 E(ELEC)=31.747 | | E(HARM)=13.526 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=0.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10587.312 E(kin)=1463.931 temperature=101.513 | | Etotal =-12051.243 grad(E)=13.771 E(BOND)=599.974 E(ANGL)=431.842 | | E(DIHE)=695.582 E(IMPR)=76.203 E(VDW )=755.240 E(ELEC)=-15242.449 | | E(HARM)=610.165 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=19.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=236.974 E(kin)=68.625 temperature=4.759 | | Etotal =240.639 grad(E)=1.104 E(BOND)=58.054 E(ANGL)=49.336 | | E(DIHE)=9.600 E(IMPR)=18.108 E(VDW )=50.743 E(ELEC)=288.548 | | E(HARM)=132.493 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=4.163 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.88300 -0.06397 -20.87607 velocity [A/ps] : 0.00187 -0.03022 -0.00718 ang. mom. [amu A/ps] : -1452.65808-138052.41829 44461.20814 kin. ener. [Kcal/mol] : 0.27981 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: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1863 atoms have been selected out of 4838 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.88300 -0.06397 -20.87607 velocity [A/ps] : 0.03112 0.00400 0.02347 ang. mom. [amu A/ps] : 181478.81805 -35330.51726 -41416.37507 kin. ener. [Kcal/mol] : 0.44370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.88300 -0.06397 -20.87607 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)=-9916.360 E(kin)=2909.731 temperature=201.770 | | Etotal =-12826.091 grad(E)=13.427 E(BOND)=592.044 E(ANGL)=428.309 | | E(DIHE)=697.283 E(IMPR)=61.037 E(VDW )=737.474 E(ELEC)=-15362.071 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=16.247 | | 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 471114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8176.154 E(kin)=2706.336 temperature=187.666 | | Etotal =-10882.490 grad(E)=22.687 E(BOND)=1198.033 E(ANGL)=817.002 | | E(DIHE)=680.881 E(IMPR)=86.399 E(VDW )=630.068 E(ELEC)=-15314.452 | | E(HARM)=996.452 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=20.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8851.232 E(kin)=2601.554 temperature=180.400 | | Etotal =-11452.786 grad(E)=20.439 E(BOND)=977.566 E(ANGL)=703.933 | | E(DIHE)=688.020 E(IMPR)=78.404 E(VDW )=714.661 E(ELEC)=-15434.909 | | E(HARM)=795.226 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=19.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=572.430 E(kin)=195.642 temperature=13.566 | | Etotal =487.420 grad(E)=2.184 E(BOND)=113.404 E(ANGL)=102.686 | | E(DIHE)=5.056 E(IMPR)=8.138 E(VDW )=62.354 E(ELEC)=93.084 | | E(HARM)=360.548 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.330 | | 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 471390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8296.733 E(kin)=2864.953 temperature=198.665 | | Etotal =-11161.686 grad(E)=22.873 E(BOND)=1043.597 E(ANGL)=868.862 | | E(DIHE)=669.264 E(IMPR)=86.744 E(VDW )=744.883 E(ELEC)=-15542.146 | | E(HARM)=939.483 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=24.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8212.893 E(kin)=2910.052 temperature=201.792 | | Etotal =-11122.945 grad(E)=21.741 E(BOND)=1058.582 E(ANGL)=809.802 | | E(DIHE)=675.917 E(IMPR)=88.655 E(VDW )=699.762 E(ELEC)=-15431.168 | | E(HARM)=950.237 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=20.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.314 E(kin)=126.134 temperature=8.746 | | Etotal =131.505 grad(E)=1.370 E(BOND)=96.737 E(ANGL)=68.379 | | E(DIHE)=2.882 E(IMPR)=2.462 E(VDW )=26.794 E(ELEC)=78.988 | | E(HARM)=15.610 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8532.063 E(kin)=2755.803 temperature=191.096 | | Etotal =-11287.865 grad(E)=21.090 E(BOND)=1018.074 E(ANGL)=756.868 | | E(DIHE)=681.968 E(IMPR)=83.530 E(VDW )=707.212 E(ELEC)=-15433.038 | | E(HARM)=872.731 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=20.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=516.507 E(kin)=225.578 temperature=15.642 | | Etotal =393.236 grad(E)=1.936 E(BOND)=112.916 E(ANGL)=102.040 | | E(DIHE)=7.318 E(IMPR)=7.900 E(VDW )=48.564 E(ELEC)=86.345 | | E(HARM)=266.696 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8222.858 E(kin)=2955.401 temperature=204.937 | | Etotal =-11178.259 grad(E)=20.563 E(BOND)=970.864 E(ANGL)=757.139 | | E(DIHE)=680.482 E(IMPR)=78.401 E(VDW )=672.634 E(ELEC)=-15242.143 | | E(HARM)=879.674 E(CDIH)=2.822 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)=-8286.746 E(kin)=2872.897 temperature=199.216 | | Etotal =-11159.642 grad(E)=21.556 E(BOND)=1043.231 E(ANGL)=800.799 | | E(DIHE)=671.848 E(IMPR)=82.434 E(VDW )=746.174 E(ELEC)=-15416.602 | | E(HARM)=885.207 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=22.696 | | 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)=34.407 E(kin)=109.481 temperature=7.592 | | Etotal =112.158 grad(E)=1.130 E(BOND)=88.776 E(ANGL)=54.088 | | E(DIHE)=4.277 E(IMPR)=4.121 E(VDW )=32.634 E(ELEC)=87.468 | | E(HARM)=15.366 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8450.290 E(kin)=2794.834 temperature=193.802 | | Etotal =-11245.124 grad(E)=21.245 E(BOND)=1026.459 E(ANGL)=771.512 | | E(DIHE)=678.595 E(IMPR)=83.164 E(VDW )=720.199 E(ELEC)=-15427.560 | | E(HARM)=876.890 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=20.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=437.745 E(kin)=202.400 temperature=14.035 | | Etotal =333.071 grad(E)=1.724 E(BOND)=106.150 E(ANGL)=91.354 | | E(DIHE)=8.035 E(IMPR)=6.894 E(VDW )=47.588 E(ELEC)=87.066 | | E(HARM)=218.016 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=3.514 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8253.590 E(kin)=2873.213 temperature=199.238 | | Etotal =-11126.803 grad(E)=21.698 E(BOND)=1039.487 E(ANGL)=724.678 | | E(DIHE)=693.165 E(IMPR)=74.823 E(VDW )=752.555 E(ELEC)=-15227.768 | | E(HARM)=787.868 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=24.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8208.327 E(kin)=2890.070 temperature=200.406 | | Etotal =-11098.397 grad(E)=21.727 E(BOND)=1036.019 E(ANGL)=771.327 | | E(DIHE)=685.725 E(IMPR)=79.070 E(VDW )=690.104 E(ELEC)=-15280.189 | | E(HARM)=893.191 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=21.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.138 E(kin)=81.384 temperature=5.643 | | Etotal =81.283 grad(E)=0.776 E(BOND)=80.004 E(ANGL)=37.700 | | E(DIHE)=3.532 E(IMPR)=3.553 E(VDW )=27.676 E(ELEC)=47.505 | | E(HARM)=44.184 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=3.918 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8389.800 E(kin)=2818.643 temperature=195.453 | | Etotal =-11208.443 grad(E)=21.366 E(BOND)=1028.849 E(ANGL)=771.465 | | E(DIHE)=680.377 E(IMPR)=82.141 E(VDW )=712.675 E(ELEC)=-15390.717 | | E(HARM)=880.965 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=21.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=393.452 E(kin)=184.610 temperature=12.801 | | Etotal =298.145 grad(E)=1.557 E(BOND)=100.340 E(ANGL)=81.329 | | E(DIHE)=7.815 E(IMPR)=6.477 E(VDW )=45.385 E(ELEC)=101.596 | | E(HARM)=190.227 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.88493 -0.06743 -20.87775 velocity [A/ps] : 0.04227 -0.00313 -0.00541 ang. mom. [amu A/ps] : 93733.67565 83620.93370 32349.12490 kin. ener. [Kcal/mol] : 0.52789 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: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1863 atoms have been selected out of 4838 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.88493 -0.06743 -20.87775 velocity [A/ps] : -0.01978 0.01286 -0.01253 ang. mom. [amu A/ps] : 61653.66327 78424.04227 13529.93714 kin. ener. [Kcal/mol] : 0.20625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.88493 -0.06743 -20.87775 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)=-7470.991 E(kin)=4443.680 temperature=308.139 | | Etotal =-11914.671 grad(E)=21.300 E(BOND)=1039.487 E(ANGL)=724.678 | | E(DIHE)=693.165 E(IMPR)=74.823 E(VDW )=752.555 E(ELEC)=-15227.768 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=24.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5339.906 E(kin)=4133.667 temperature=286.641 | | Etotal =-9473.574 grad(E)=29.292 E(BOND)=1662.818 E(ANGL)=1229.899 | | E(DIHE)=683.498 E(IMPR)=94.626 E(VDW )=605.428 E(ELEC)=-15089.780 | | E(HARM)=1308.427 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=27.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6228.497 E(kin)=3976.087 temperature=275.714 | | Etotal =-10204.584 grad(E)=26.824 E(BOND)=1434.842 E(ANGL)=1048.909 | | E(DIHE)=690.081 E(IMPR)=83.944 E(VDW )=719.284 E(ELEC)=-15231.405 | | E(HARM)=1021.760 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=22.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=712.750 E(kin)=205.619 temperature=14.258 | | Etotal =629.229 grad(E)=1.826 E(BOND)=124.623 E(ANGL)=119.873 | | E(DIHE)=2.391 E(IMPR)=4.099 E(VDW )=71.144 E(ELEC)=97.070 | | E(HARM)=455.428 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=3.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5384.937 E(kin)=4237.036 temperature=293.809 | | Etotal =-9621.973 grad(E)=29.598 E(BOND)=1644.072 E(ANGL)=1254.484 | | E(DIHE)=678.491 E(IMPR)=105.785 E(VDW )=787.078 E(ELEC)=-15426.653 | | E(HARM)=1298.706 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=31.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5363.269 E(kin)=4337.449 temperature=300.772 | | Etotal =-9700.718 grad(E)=28.275 E(BOND)=1567.913 E(ANGL)=1183.394 | | E(DIHE)=680.943 E(IMPR)=99.666 E(VDW )=678.118 E(ELEC)=-15191.176 | | E(HARM)=1246.617 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=26.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.011 E(kin)=108.544 temperature=7.527 | | Etotal =107.557 grad(E)=1.074 E(BOND)=90.218 E(ANGL)=75.867 | | E(DIHE)=2.274 E(IMPR)=3.618 E(VDW )=53.736 E(ELEC)=108.923 | | E(HARM)=21.980 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=4.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5795.883 E(kin)=4156.768 temperature=288.243 | | Etotal =-9952.651 grad(E)=27.550 E(BOND)=1501.378 E(ANGL)=1116.151 | | E(DIHE)=685.512 E(IMPR)=91.805 E(VDW )=698.701 E(ELEC)=-15211.291 | | E(HARM)=1134.188 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=24.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=664.454 E(kin)=244.287 temperature=16.940 | | Etotal =516.933 grad(E)=1.665 E(BOND)=127.523 E(ANGL)=120.765 | | E(DIHE)=5.130 E(IMPR)=8.760 E(VDW )=66.319 E(ELEC)=105.110 | | E(HARM)=341.451 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.573 | | 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 471811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5471.051 E(kin)=4375.373 temperature=303.402 | | Etotal =-9846.424 grad(E)=27.742 E(BOND)=1522.650 E(ANGL)=1111.278 | | E(DIHE)=689.325 E(IMPR)=95.947 E(VDW )=692.376 E(ELEC)=-15157.053 | | E(HARM)=1168.835 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=20.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5461.829 E(kin)=4342.034 temperature=301.090 | | Etotal =-9803.864 grad(E)=28.105 E(BOND)=1546.275 E(ANGL)=1154.736 | | E(DIHE)=680.107 E(IMPR)=98.959 E(VDW )=749.865 E(ELEC)=-15255.694 | | E(HARM)=1190.469 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=24.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.230 E(kin)=86.340 temperature=5.987 | | Etotal =85.558 grad(E)=0.797 E(BOND)=71.876 E(ANGL)=56.560 | | E(DIHE)=4.039 E(IMPR)=4.443 E(VDW )=26.793 E(ELEC)=79.863 | | E(HARM)=46.236 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5684.532 E(kin)=4218.524 temperature=292.526 | | Etotal =-9903.055 grad(E)=27.735 E(BOND)=1516.343 E(ANGL)=1129.013 | | E(DIHE)=683.710 E(IMPR)=94.190 E(VDW )=715.756 E(ELEC)=-15226.092 | | E(HARM)=1152.949 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=24.195 | | 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 150 steps ----------------------- | E(kin)+E(total)=565.371 E(kin)=223.375 temperature=15.490 | | Etotal =430.704 grad(E)=1.459 E(BOND)=114.067 E(ANGL)=105.451 | | E(DIHE)=5.429 E(IMPR)=8.314 E(VDW )=61.263 E(ELEC)=99.647 | | E(HARM)=281.323 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.959 | | 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 471408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5513.774 E(kin)=4401.131 temperature=305.188 | | Etotal =-9914.905 grad(E)=27.284 E(BOND)=1457.481 E(ANGL)=1102.950 | | E(DIHE)=694.687 E(IMPR)=95.533 E(VDW )=724.997 E(ELEC)=-15112.795 | | E(HARM)=1093.713 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=16.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5481.819 E(kin)=4334.854 temperature=300.592 | | Etotal =-9816.673 grad(E)=28.109 E(BOND)=1533.351 E(ANGL)=1136.034 | | E(DIHE)=692.353 E(IMPR)=99.268 E(VDW )=697.163 E(ELEC)=-15194.418 | | E(HARM)=1189.061 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=23.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.990 E(kin)=71.981 temperature=4.991 | | Etotal =72.601 grad(E)=0.739 E(BOND)=78.611 E(ANGL)=43.161 | | E(DIHE)=3.903 E(IMPR)=4.397 E(VDW )=13.260 E(ELEC)=63.689 | | E(HARM)=44.695 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5633.854 E(kin)=4247.606 temperature=294.542 | | Etotal =-9881.460 grad(E)=27.828 E(BOND)=1520.595 E(ANGL)=1130.768 | | E(DIHE)=685.871 E(IMPR)=95.459 E(VDW )=711.108 E(ELEC)=-15218.173 | | E(HARM)=1161.977 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=24.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=497.462 E(kin)=203.113 temperature=14.085 | | Etotal =376.625 grad(E)=1.326 E(BOND)=106.572 E(ANGL)=93.888 | | E(DIHE)=6.319 E(IMPR)=7.842 E(VDW )=54.071 E(ELEC)=93.002 | | E(HARM)=245.155 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=3.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.88357 -0.06656 -20.87796 velocity [A/ps] : -0.00822 0.03935 0.02196 ang. mom. [amu A/ps] :-190025.91701-171031.94976 149125.06293 kin. ener. [Kcal/mol] : 0.60649 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: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1863 atoms have been selected out of 4838 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.88357 -0.06656 -20.87796 velocity [A/ps] : 0.01567 0.01614 0.03649 ang. mom. [amu A/ps] :-117257.80533 -49357.61994 202130.09603 kin. ener. [Kcal/mol] : 0.53120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.88357 -0.06656 -20.87796 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)=-5375.672 E(kin)=5632.946 temperature=390.606 | | Etotal =-11008.618 grad(E)=26.885 E(BOND)=1457.481 E(ANGL)=1102.950 | | E(DIHE)=694.687 E(IMPR)=95.533 E(VDW )=724.997 E(ELEC)=-15112.795 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=16.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2452.597 E(kin)=5668.551 temperature=393.075 | | Etotal =-8121.148 grad(E)=33.708 E(BOND)=2150.544 E(ANGL)=1482.959 | | E(DIHE)=680.037 E(IMPR)=113.109 E(VDW )=562.448 E(ELEC)=-14917.465 | | E(HARM)=1776.267 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=23.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3669.900 E(kin)=5292.265 temperature=366.982 | | Etotal =-8962.166 grad(E)=31.775 E(BOND)=1903.639 E(ANGL)=1377.141 | | E(DIHE)=686.896 E(IMPR)=106.763 E(VDW )=718.071 E(ELEC)=-15090.444 | | E(HARM)=1305.757 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=21.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=956.719 E(kin)=223.882 temperature=15.525 | | Etotal =827.829 grad(E)=1.618 E(BOND)=150.691 E(ANGL)=108.507 | | E(DIHE)=5.951 E(IMPR)=5.741 E(VDW )=103.942 E(ELEC)=131.452 | | E(HARM)=611.293 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=3.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2601.385 E(kin)=5737.706 temperature=397.870 | | Etotal =-8339.091 grad(E)=34.084 E(BOND)=2147.813 E(ANGL)=1551.066 | | E(DIHE)=667.886 E(IMPR)=106.173 E(VDW )=746.276 E(ELEC)=-15183.759 | | E(HARM)=1587.916 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=24.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.912 E(kin)=5795.524 temperature=401.880 | | Etotal =-8307.436 grad(E)=33.518 E(BOND)=2077.724 E(ANGL)=1519.233 | | E(DIHE)=673.011 E(IMPR)=108.284 E(VDW )=656.706 E(ELEC)=-14930.869 | | E(HARM)=1557.019 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.954 E(kin)=60.798 temperature=4.216 | | Etotal =86.388 grad(E)=0.457 E(BOND)=88.515 E(ANGL)=46.674 | | E(DIHE)=2.803 E(IMPR)=3.104 E(VDW )=51.154 E(ELEC)=111.055 | | E(HARM)=69.497 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=1.975 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3090.906 E(kin)=5543.895 temperature=384.431 | | Etotal =-8634.801 grad(E)=32.647 E(BOND)=1990.681 E(ANGL)=1448.187 | | E(DIHE)=679.953 E(IMPR)=107.523 E(VDW )=687.388 E(ELEC)=-15010.657 | | E(HARM)=1431.388 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=22.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=891.486 E(kin)=300.378 temperature=20.829 | | Etotal =673.461 grad(E)=1.474 E(BOND)=151.155 E(ANGL)=109.652 | | E(DIHE)=8.357 E(IMPR)=4.677 E(VDW )=87.474 E(ELEC)=145.508 | | E(HARM)=452.811 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2542.350 E(kin)=5767.436 temperature=399.932 | | Etotal =-8309.786 grad(E)=33.379 E(BOND)=2012.987 E(ANGL)=1559.569 | | E(DIHE)=683.172 E(IMPR)=98.632 E(VDW )=690.921 E(ELEC)=-14856.063 | | E(HARM)=1470.940 E(CDIH)=8.887 E(NCS )=0.000 E(NOE )=21.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.095 E(kin)=5758.522 temperature=399.314 | | Etotal =-8340.617 grad(E)=33.330 E(BOND)=2058.509 E(ANGL)=1510.562 | | E(DIHE)=670.262 E(IMPR)=104.904 E(VDW )=755.131 E(ELEC)=-14992.375 | | E(HARM)=1512.536 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=29.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.774 E(kin)=72.527 temperature=5.029 | | Etotal =75.989 grad(E)=0.632 E(BOND)=75.767 E(ANGL)=46.269 | | E(DIHE)=6.123 E(IMPR)=6.223 E(VDW )=38.639 E(ELEC)=98.326 | | E(HARM)=52.875 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=5.710 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2921.302 E(kin)=5615.437 temperature=389.392 | | Etotal =-8536.740 grad(E)=32.874 E(BOND)=2013.291 E(ANGL)=1468.979 | | E(DIHE)=676.723 E(IMPR)=106.650 E(VDW )=709.969 E(ELEC)=-15004.563 | | E(HARM)=1458.437 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=25.018 | | 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 150 steps ----------------------- | E(kin)+E(total)=766.509 E(kin)=268.592 temperature=18.625 | | Etotal =568.791 grad(E)=1.298 E(BOND)=134.788 E(ANGL)=97.949 | | E(DIHE)=8.940 E(IMPR)=5.387 E(VDW )=81.355 E(ELEC)=131.954 | | E(HARM)=372.944 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2635.137 E(kin)=5876.286 temperature=407.480 | | Etotal =-8511.423 grad(E)=32.259 E(BOND)=1953.699 E(ANGL)=1435.631 | | E(DIHE)=706.715 E(IMPR)=109.877 E(VDW )=689.358 E(ELEC)=-14822.729 | | E(HARM)=1384.280 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.307 E(kin)=5785.443 temperature=401.181 | | Etotal =-8365.750 grad(E)=33.265 E(BOND)=2038.602 E(ANGL)=1486.920 | | E(DIHE)=692.663 E(IMPR)=101.814 E(VDW )=667.019 E(ELEC)=-14873.970 | | E(HARM)=1487.381 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=26.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.122 E(kin)=53.461 temperature=3.707 | | Etotal =60.287 grad(E)=0.482 E(BOND)=83.532 E(ANGL)=43.984 | | E(DIHE)=6.712 E(IMPR)=3.843 E(VDW )=21.870 E(ELEC)=63.662 | | E(HARM)=40.965 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2836.054 E(kin)=5657.939 temperature=392.339 | | Etotal =-8493.992 grad(E)=32.972 E(BOND)=2019.618 E(ANGL)=1473.464 | | E(DIHE)=680.708 E(IMPR)=105.441 E(VDW )=699.232 E(ELEC)=-14971.915 | | E(HARM)=1465.673 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=25.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=680.147 E(kin)=245.438 temperature=17.019 | | Etotal =499.032 grad(E)=1.162 E(BOND)=124.460 E(ANGL)=87.974 | | E(DIHE)=10.902 E(IMPR)=5.463 E(VDW )=73.685 E(ELEC)=131.415 | | E(HARM)=323.870 E(CDIH)=3.003 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.88390 -0.06909 -20.87233 velocity [A/ps] : -0.00291 0.00268 0.07339 ang. mom. [amu A/ps] : 23410.05933 -6709.45717 63872.41488 kin. ener. [Kcal/mol] : 1.56165 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: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1863 atoms have been selected out of 4838 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.88390 -0.06909 -20.87233 velocity [A/ps] : -0.03424 -0.00318 0.01840 ang. mom. [amu A/ps] : 162524.90672 54623.61030 130285.33110 kin. ener. [Kcal/mol] : 0.43978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.88390 -0.06909 -20.87233 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)=-2526.996 E(kin)=7368.707 temperature=510.969 | | Etotal =-9895.703 grad(E)=31.775 E(BOND)=1953.699 E(ANGL)=1435.631 | | E(DIHE)=706.715 E(IMPR)=109.877 E(VDW )=689.358 E(ELEC)=-14822.729 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=481.566 E(kin)=7040.444 temperature=488.206 | | Etotal =-6558.878 grad(E)=38.266 E(BOND)=2675.234 E(ANGL)=1850.121 | | E(DIHE)=689.844 E(IMPR)=118.250 E(VDW )=531.913 E(ELEC)=-14469.269 | | E(HARM)=2001.028 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=37.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-917.166 E(kin)=6713.932 temperature=465.565 | | Etotal =-7631.098 grad(E)=36.289 E(BOND)=2405.352 E(ANGL)=1711.446 | | E(DIHE)=692.891 E(IMPR)=110.155 E(VDW )=672.453 E(ELEC)=-14762.042 | | E(HARM)=1499.071 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=29.237 | | 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 50 steps ----------------------- | E(kin)+E(total)=1027.770 E(kin)=247.721 temperature=17.178 | | Etotal =975.094 grad(E)=1.752 E(BOND)=168.964 E(ANGL)=141.677 | | E(DIHE)=6.927 E(IMPR)=5.580 E(VDW )=95.165 E(ELEC)=182.812 | | E(HARM)=674.847 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=6.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=420.354 E(kin)=7103.031 temperature=492.546 | | Etotal =-6682.677 grad(E)=39.050 E(BOND)=2659.074 E(ANGL)=1951.095 | | E(DIHE)=689.020 E(IMPR)=117.234 E(VDW )=676.878 E(ELEC)=-14735.258 | | E(HARM)=1918.660 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=32.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=468.949 E(kin)=7224.925 temperature=500.999 | | Etotal =-6755.976 grad(E)=38.189 E(BOND)=2627.767 E(ANGL)=1880.710 | | E(DIHE)=687.722 E(IMPR)=117.467 E(VDW )=609.236 E(ELEC)=-14566.883 | | E(HARM)=1847.547 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=29.802 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.911 E(kin)=108.803 temperature=7.545 | | Etotal =119.682 grad(E)=0.871 E(BOND)=89.246 E(ANGL)=76.188 | | E(DIHE)=4.103 E(IMPR)=3.339 E(VDW )=36.853 E(ELEC)=73.117 | | E(HARM)=67.254 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=5.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-224.109 E(kin)=6969.428 temperature=483.282 | | Etotal =-7193.537 grad(E)=37.239 E(BOND)=2516.560 E(ANGL)=1796.078 | | E(DIHE)=690.306 E(IMPR)=113.811 E(VDW )=640.844 E(ELEC)=-14664.463 | | E(HARM)=1673.309 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=29.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1004.930 E(kin)=319.187 temperature=22.133 | | Etotal =820.990 grad(E)=1.678 E(BOND)=174.997 E(ANGL)=141.778 | | E(DIHE)=6.252 E(IMPR)=5.874 E(VDW )=78.780 E(ELEC)=170.015 | | E(HARM)=510.225 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=247.231 E(kin)=7163.597 temperature=496.746 | | Etotal =-6916.366 grad(E)=37.913 E(BOND)=2512.769 E(ANGL)=1826.792 | | E(DIHE)=680.276 E(IMPR)=114.818 E(VDW )=636.368 E(ELEC)=-14488.290 | | E(HARM)=1767.336 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=26.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=283.524 E(kin)=7237.621 temperature=501.879 | | Etotal =-6954.097 grad(E)=37.910 E(BOND)=2592.059 E(ANGL)=1838.974 | | E(DIHE)=679.951 E(IMPR)=117.627 E(VDW )=697.202 E(ELEC)=-14710.930 | | E(HARM)=1796.861 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=23.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.341 E(kin)=105.341 temperature=7.305 | | Etotal =125.987 grad(E)=0.717 E(BOND)=81.124 E(ANGL)=65.019 | | E(DIHE)=2.611 E(IMPR)=2.820 E(VDW )=47.969 E(ELEC)=114.076 | | E(HARM)=80.107 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-54.898 E(kin)=7058.826 temperature=489.481 | | Etotal =-7113.724 grad(E)=37.463 E(BOND)=2541.726 E(ANGL)=1810.376 | | E(DIHE)=686.854 E(IMPR)=115.083 E(VDW )=659.630 E(ELEC)=-14679.952 | | E(HARM)=1714.493 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=27.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=856.476 E(kin)=295.978 temperature=20.524 | | Etotal =683.653 grad(E)=1.466 E(BOND)=154.520 E(ANGL)=123.364 | | E(DIHE)=7.223 E(IMPR)=5.375 E(VDW )=74.902 E(ELEC)=155.202 | | E(HARM)=423.183 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=277.438 E(kin)=7321.692 temperature=507.709 | | Etotal =-7044.254 grad(E)=37.448 E(BOND)=2526.395 E(ANGL)=1737.002 | | E(DIHE)=699.960 E(IMPR)=104.310 E(VDW )=693.840 E(ELEC)=-14545.444 | | E(HARM)=1703.564 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=25.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=325.525 E(kin)=7211.244 temperature=500.050 | | Etotal =-6885.719 grad(E)=37.927 E(BOND)=2580.336 E(ANGL)=1838.105 | | E(DIHE)=686.573 E(IMPR)=113.027 E(VDW )=633.329 E(ELEC)=-14553.858 | | E(HARM)=1777.373 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=29.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.135 E(kin)=94.990 temperature=6.587 | | Etotal =98.554 grad(E)=0.735 E(BOND)=98.534 E(ANGL)=61.774 | | E(DIHE)=5.770 E(IMPR)=4.080 E(VDW )=16.575 E(ELEC)=59.984 | | E(HARM)=23.152 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=1.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=40.208 E(kin)=7096.930 temperature=492.123 | | Etotal =-7056.722 grad(E)=37.579 E(BOND)=2551.379 E(ANGL)=1817.309 | | E(DIHE)=686.784 E(IMPR)=114.569 E(VDW )=653.055 E(ELEC)=-14648.428 | | E(HARM)=1730.213 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=27.863 | | 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 200 steps ----------------------- | E(kin)+E(total)=760.005 E(kin)=268.912 temperature=18.647 | | Etotal =602.256 grad(E)=1.337 E(BOND)=143.576 E(ANGL)=111.858 | | E(DIHE)=6.889 E(IMPR)=5.160 E(VDW )=66.379 E(ELEC)=148.143 | | E(HARM)=367.680 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=5.334 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.04006 -0.00066 0.04289 ang. mom. [amu A/ps] : 24995.33718-311704.99294 119822.29449 kin. ener. [Kcal/mol] : 0.99584 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: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4838 SELRPN: 0 atoms have been selected out of 4838 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.06535 -0.01808 0.01029 ang. mom. [amu A/ps] : 359142.52685 25991.54253 -69034.07421 kin. ener. [Kcal/mol] : 1.35978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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 12247 exclusions, 4145 interactions(1-4) and 8102 GB exclusions NBONDS: found 472902 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)=-161.292 E(kin)=7186.606 temperature=498.342 | | Etotal =-7347.898 grad(E)=36.991 E(BOND)=2526.395 E(ANGL)=1737.002 | | E(DIHE)=2099.880 E(IMPR)=104.310 E(VDW )=693.840 E(ELEC)=-14545.444 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=25.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-349.044 E(kin)=7332.893 temperature=508.486 | | Etotal =-7681.936 grad(E)=36.401 E(BOND)=2348.789 E(ANGL)=1995.192 | | E(DIHE)=1692.418 E(IMPR)=145.442 E(VDW )=625.642 E(ELEC)=-14537.431 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=39.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-178.517 E(kin)=7235.880 temperature=501.758 | | Etotal =-7414.397 grad(E)=36.942 E(BOND)=2452.107 E(ANGL)=1962.889 | | E(DIHE)=1851.898 E(IMPR)=133.087 E(VDW )=698.615 E(ELEC)=-14558.503 | | E(HARM)=0.000 E(CDIH)=12.312 E(NCS )=0.000 E(NOE )=33.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.565 E(kin)=95.215 temperature=6.602 | | Etotal =127.748 grad(E)=0.336 E(BOND)=86.704 E(ANGL)=80.424 | | E(DIHE)=117.414 E(IMPR)=16.109 E(VDW )=61.934 E(ELEC)=36.058 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-743.404 E(kin)=7216.036 temperature=500.382 | | Etotal =-7959.440 grad(E)=36.255 E(BOND)=2276.457 E(ANGL)=2158.242 | | E(DIHE)=1624.305 E(IMPR)=158.494 E(VDW )=507.052 E(ELEC)=-14772.271 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=72.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-588.574 E(kin)=7258.603 temperature=503.334 | | Etotal =-7847.177 grad(E)=36.268 E(BOND)=2367.857 E(ANGL)=2066.327 | | E(DIHE)=1648.210 E(IMPR)=157.145 E(VDW )=564.418 E(ELEC)=-14719.000 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=52.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.116 E(kin)=63.918 temperature=4.432 | | Etotal =106.798 grad(E)=0.455 E(BOND)=70.732 E(ANGL)=51.920 | | E(DIHE)=19.223 E(IMPR)=9.809 E(VDW )=31.974 E(ELEC)=76.398 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=10.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-383.546 E(kin)=7247.242 temperature=502.546 | | Etotal =-7630.787 grad(E)=36.605 E(BOND)=2409.982 E(ANGL)=2014.608 | | E(DIHE)=1750.054 E(IMPR)=145.116 E(VDW )=631.516 E(ELEC)=-14638.751 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=43.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.115 E(kin)=81.883 temperature=5.678 | | Etotal =246.348 grad(E)=0.523 E(BOND)=89.637 E(ANGL)=85.187 | | E(DIHE)=132.098 E(IMPR)=17.960 E(VDW )=83.254 E(ELEC)=100.042 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=13.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-999.815 E(kin)=7263.766 temperature=503.692 | | Etotal =-8263.580 grad(E)=36.198 E(BOND)=2263.423 E(ANGL)=2104.475 | | E(DIHE)=1600.718 E(IMPR)=166.768 E(VDW )=680.501 E(ELEC)=-15142.740 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=47.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-882.539 E(kin)=7244.735 temperature=502.372 | | Etotal =-8127.274 grad(E)=35.891 E(BOND)=2329.106 E(ANGL)=2113.913 | | E(DIHE)=1605.876 E(IMPR)=166.836 E(VDW )=594.999 E(ELEC)=-15008.362 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=53.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.240 E(kin)=62.019 temperature=4.301 | | Etotal =99.516 grad(E)=0.530 E(BOND)=57.324 E(ANGL)=52.044 | | E(DIHE)=11.274 E(IMPR)=5.095 E(VDW )=43.101 E(ELEC)=89.797 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=11.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-549.877 E(kin)=7246.406 temperature=502.488 | | Etotal =-7796.283 grad(E)=36.367 E(BOND)=2383.024 E(ANGL)=2047.710 | | E(DIHE)=1701.995 E(IMPR)=152.356 E(VDW )=619.344 E(ELEC)=-14761.955 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=46.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.172 E(kin)=75.851 temperature=5.260 | | Etotal =313.906 grad(E)=0.624 E(BOND)=88.913 E(ANGL)=89.063 | | E(DIHE)=127.652 E(IMPR)=18.125 E(VDW )=74.407 E(ELEC)=199.295 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=13.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1154.738 E(kin)=7193.603 temperature=498.827 | | Etotal =-8348.341 grad(E)=35.848 E(BOND)=2286.184 E(ANGL)=2079.914 | | E(DIHE)=1585.848 E(IMPR)=162.970 E(VDW )=612.527 E(ELEC)=-15143.030 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=54.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1116.189 E(kin)=7228.192 temperature=501.225 | | Etotal =-8344.381 grad(E)=35.549 E(BOND)=2294.078 E(ANGL)=2050.196 | | E(DIHE)=1585.075 E(IMPR)=164.571 E(VDW )=618.713 E(ELEC)=-15119.536 | | E(HARM)=0.000 E(CDIH)=13.514 E(NCS )=0.000 E(NOE )=49.007 | | 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)=45.979 E(kin)=73.190 temperature=5.075 | | Etotal =83.953 grad(E)=0.641 E(BOND)=66.973 E(ANGL)=46.295 | | E(DIHE)=6.151 E(IMPR)=2.623 E(VDW )=33.999 E(ELEC)=36.009 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-691.455 E(kin)=7241.852 temperature=502.173 | | Etotal =-7933.307 grad(E)=36.162 E(BOND)=2360.787 E(ANGL)=2048.331 | | E(DIHE)=1672.765 E(IMPR)=155.410 E(VDW )=619.186 E(ELEC)=-14851.350 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=47.216 | | 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 200 steps ----------------------- | E(kin)+E(total)=358.734 E(kin)=75.607 temperature=5.243 | | Etotal =363.307 grad(E)=0.721 E(BOND)=92.379 E(ANGL)=80.536 | | E(DIHE)=121.630 E(IMPR)=16.616 E(VDW )=66.644 E(ELEC)=232.567 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=12.009 | | 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 480001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1314.361 E(kin)=7209.931 temperature=499.959 | | Etotal =-8524.292 grad(E)=35.096 E(BOND)=2284.711 E(ANGL)=2022.344 | | E(DIHE)=1534.880 E(IMPR)=179.813 E(VDW )=588.143 E(ELEC)=-15221.415 | | E(HARM)=0.000 E(CDIH)=22.331 E(NCS )=0.000 E(NOE )=64.901 | | 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)=-1242.453 E(kin)=7227.738 temperature=501.194 | | Etotal =-8470.191 grad(E)=35.463 E(BOND)=2288.623 E(ANGL)=2046.582 | | E(DIHE)=1553.079 E(IMPR)=164.252 E(VDW )=635.276 E(ELEC)=-15226.978 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=52.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.067 E(kin)=72.147 temperature=5.003 | | Etotal =83.692 grad(E)=0.456 E(BOND)=62.971 E(ANGL)=45.450 | | E(DIHE)=12.679 E(IMPR)=7.152 E(VDW )=60.051 E(ELEC)=45.487 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-801.655 E(kin)=7239.030 temperature=501.977 | | Etotal =-8040.684 grad(E)=36.023 E(BOND)=2346.354 E(ANGL)=2047.981 | | E(DIHE)=1648.828 E(IMPR)=157.178 E(VDW )=622.404 E(ELEC)=-14926.476 | | E(HARM)=0.000 E(CDIH)=14.728 E(NCS )=0.000 E(NOE )=48.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=389.961 E(kin)=75.140 temperature=5.210 | | Etotal =391.297 grad(E)=0.732 E(BOND)=91.942 E(ANGL)=74.850 | | E(DIHE)=118.993 E(IMPR)=15.608 E(VDW )=65.694 E(ELEC)=257.408 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=11.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1295.971 E(kin)=7253.389 temperature=502.972 | | Etotal =-8549.360 grad(E)=35.266 E(BOND)=2331.092 E(ANGL)=2009.939 | | E(DIHE)=1575.626 E(IMPR)=185.160 E(VDW )=526.732 E(ELEC)=-15245.011 | | E(HARM)=0.000 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=53.866 | | 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)=-1318.266 E(kin)=7209.824 temperature=499.952 | | Etotal =-8528.090 grad(E)=35.421 E(BOND)=2277.096 E(ANGL)=2048.187 | | E(DIHE)=1554.320 E(IMPR)=179.911 E(VDW )=581.403 E(ELEC)=-15244.855 | | E(HARM)=0.000 E(CDIH)=17.732 E(NCS )=0.000 E(NOE )=58.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.853 E(kin)=61.709 temperature=4.279 | | Etotal =70.525 grad(E)=0.545 E(BOND)=56.362 E(ANGL)=47.270 | | E(DIHE)=10.603 E(IMPR)=3.282 E(VDW )=20.788 E(ELEC)=33.491 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=11.761 | | E(COUP)=0.000 E(CARB)=0.000 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)=-887.756 E(kin)=7234.162 temperature=501.639 | | Etotal =-8121.918 grad(E)=35.922 E(BOND)=2334.811 E(ANGL)=2048.016 | | E(DIHE)=1633.076 E(IMPR)=160.967 E(VDW )=615.571 E(ELEC)=-14979.539 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=49.951 | | 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 300 steps ----------------------- | E(kin)+E(total)=404.909 E(kin)=73.879 temperature=5.123 | | Etotal =401.769 grad(E)=0.739 E(BOND)=90.775 E(ANGL)=71.001 | | E(DIHE)=114.274 E(IMPR)=16.631 E(VDW )=62.466 E(ELEC)=263.593 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=12.009 | | 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 490730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1427.099 E(kin)=7235.247 temperature=501.714 | | Etotal =-8662.346 grad(E)=35.091 E(BOND)=2298.676 E(ANGL)=1967.504 | | E(DIHE)=1527.192 E(IMPR)=195.680 E(VDW )=552.248 E(ELEC)=-15271.032 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=56.525 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1363.859 E(kin)=7226.131 temperature=501.082 | | Etotal =-8589.990 grad(E)=35.389 E(BOND)=2268.902 E(ANGL)=2035.505 | | E(DIHE)=1548.252 E(IMPR)=182.256 E(VDW )=576.894 E(ELEC)=-15267.048 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=53.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.510 E(kin)=50.896 temperature=3.529 | | Etotal =66.552 grad(E)=0.310 E(BOND)=50.516 E(ANGL)=43.344 | | E(DIHE)=15.872 E(IMPR)=6.985 E(VDW )=41.757 E(ELEC)=52.274 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-955.771 E(kin)=7233.015 temperature=501.560 | | Etotal =-8188.786 grad(E)=35.846 E(BOND)=2325.396 E(ANGL)=2046.228 | | E(DIHE)=1620.959 E(IMPR)=164.008 E(VDW )=610.045 E(ELEC)=-15020.612 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=50.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=410.636 E(kin)=71.108 temperature=4.931 | | Etotal =407.209 grad(E)=0.719 E(BOND)=89.215 E(ANGL)=67.886 | | E(DIHE)=110.046 E(IMPR)=17.307 E(VDW )=61.456 E(ELEC)=264.703 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=11.485 | | 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 497169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1573.371 E(kin)=7155.490 temperature=496.184 | | Etotal =-8728.861 grad(E)=35.802 E(BOND)=2348.716 E(ANGL)=2003.929 | | E(DIHE)=1557.638 E(IMPR)=193.716 E(VDW )=658.640 E(ELEC)=-15563.039 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=61.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1460.210 E(kin)=7228.984 temperature=501.280 | | Etotal =-8689.194 grad(E)=35.309 E(BOND)=2262.528 E(ANGL)=2034.768 | | E(DIHE)=1538.227 E(IMPR)=195.322 E(VDW )=603.132 E(ELEC)=-15390.328 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=55.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.785 E(kin)=55.178 temperature=3.826 | | Etotal =83.458 grad(E)=0.478 E(BOND)=51.436 E(ANGL)=44.023 | | E(DIHE)=17.033 E(IMPR)=6.504 E(VDW )=25.121 E(ELEC)=95.474 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1018.826 E(kin)=7232.511 temperature=501.525 | | Etotal =-8251.337 grad(E)=35.779 E(BOND)=2317.537 E(ANGL)=2044.796 | | E(DIHE)=1610.617 E(IMPR)=167.923 E(VDW )=609.181 E(ELEC)=-15066.826 | | E(HARM)=0.000 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=51.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=419.163 E(kin)=69.330 temperature=4.808 | | Etotal =416.354 grad(E)=0.716 E(BOND)=87.906 E(ANGL)=65.491 | | E(DIHE)=106.683 E(IMPR)=19.355 E(VDW )=58.214 E(ELEC)=278.207 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=11.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1658.897 E(kin)=7135.128 temperature=494.772 | | Etotal =-8794.025 grad(E)=35.356 E(BOND)=2339.896 E(ANGL)=1996.710 | | E(DIHE)=1545.986 E(IMPR)=180.397 E(VDW )=677.316 E(ELEC)=-15608.885 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=62.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1620.803 E(kin)=7219.949 temperature=500.654 | | Etotal =-8840.751 grad(E)=34.999 E(BOND)=2241.139 E(ANGL)=2003.850 | | E(DIHE)=1555.070 E(IMPR)=187.217 E(VDW )=624.816 E(ELEC)=-15517.190 | | E(HARM)=0.000 E(CDIH)=11.007 E(NCS )=0.000 E(NOE )=53.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.827 E(kin)=39.460 temperature=2.736 | | Etotal =51.096 grad(E)=0.359 E(BOND)=47.666 E(ANGL)=31.001 | | E(DIHE)=10.800 E(IMPR)=4.263 E(VDW )=28.038 E(ELEC)=46.530 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=8.931 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1085.712 E(kin)=7231.115 temperature=501.428 | | Etotal =-8316.827 grad(E)=35.692 E(BOND)=2309.048 E(ANGL)=2040.246 | | E(DIHE)=1604.445 E(IMPR)=170.066 E(VDW )=610.918 E(ELEC)=-15116.867 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=51.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=438.293 E(kin)=66.792 temperature=4.632 | | Etotal =434.387 grad(E)=0.728 E(BOND)=87.737 E(ANGL)=63.913 | | E(DIHE)=102.149 E(IMPR)=19.282 E(VDW )=55.891 E(ELEC)=298.449 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=10.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1868.867 E(kin)=7232.898 temperature=501.552 | | Etotal =-9101.765 grad(E)=34.741 E(BOND)=2212.082 E(ANGL)=2004.397 | | E(DIHE)=1536.738 E(IMPR)=186.010 E(VDW )=573.554 E(ELEC)=-15678.021 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=57.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.373 E(kin)=7238.330 temperature=501.928 | | Etotal =-8992.703 grad(E)=34.773 E(BOND)=2223.754 E(ANGL)=2013.975 | | E(DIHE)=1557.874 E(IMPR)=178.594 E(VDW )=591.455 E(ELEC)=-15620.841 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=51.745 | | 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)=77.774 E(kin)=41.310 temperature=2.865 | | Etotal =88.988 grad(E)=0.375 E(BOND)=44.807 E(ANGL)=36.790 | | E(DIHE)=8.208 E(IMPR)=5.125 E(VDW )=42.961 E(ELEC)=52.589 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1152.578 E(kin)=7231.837 temperature=501.478 | | Etotal =-8384.415 grad(E)=35.600 E(BOND)=2300.519 E(ANGL)=2037.619 | | E(DIHE)=1599.788 E(IMPR)=170.919 E(VDW )=608.972 E(ELEC)=-15167.264 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=51.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=462.315 E(kin)=64.733 temperature=4.489 | | Etotal =460.138 grad(E)=0.753 E(BOND)=88.224 E(ANGL)=62.241 | | E(DIHE)=97.943 E(IMPR)=18.541 E(VDW )=55.046 E(ELEC)=321.404 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=10.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1884.605 E(kin)=7185.627 temperature=498.274 | | Etotal =-9070.232 grad(E)=34.702 E(BOND)=2268.418 E(ANGL)=1953.370 | | E(DIHE)=1548.588 E(IMPR)=176.904 E(VDW )=521.639 E(ELEC)=-15588.395 | | E(HARM)=0.000 E(CDIH)=13.431 E(NCS )=0.000 E(NOE )=35.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.980 E(kin)=7211.785 temperature=500.088 | | Etotal =-9068.766 grad(E)=34.668 E(BOND)=2211.382 E(ANGL)=2011.409 | | E(DIHE)=1530.607 E(IMPR)=177.755 E(VDW )=584.869 E(ELEC)=-15640.769 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=44.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.830 E(kin)=36.022 temperature=2.498 | | Etotal =36.857 grad(E)=0.188 E(BOND)=42.442 E(ANGL)=38.822 | | E(DIHE)=12.209 E(IMPR)=9.304 E(VDW )=27.231 E(ELEC)=49.622 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=9.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1216.615 E(kin)=7230.014 temperature=501.352 | | Etotal =-8446.629 grad(E)=35.516 E(BOND)=2292.416 E(ANGL)=2035.236 | | E(DIHE)=1593.499 E(IMPR)=171.541 E(VDW )=606.781 E(ELEC)=-15210.310 | | E(HARM)=0.000 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=50.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=485.110 E(kin)=62.934 temperature=4.364 | | Etotal =480.945 grad(E)=0.768 E(BOND)=88.861 E(ANGL)=60.955 | | E(DIHE)=95.550 E(IMPR)=18.007 E(VDW )=53.573 E(ELEC)=335.653 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=10.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1813.979 E(kin)=7253.956 temperature=503.012 | | Etotal =-9067.935 grad(E)=34.784 E(BOND)=2300.112 E(ANGL)=1958.183 | | E(DIHE)=1518.803 E(IMPR)=179.494 E(VDW )=544.603 E(ELEC)=-15646.570 | | E(HARM)=0.000 E(CDIH)=15.235 E(NCS )=0.000 E(NOE )=62.205 | | 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)=-1880.937 E(kin)=7203.407 temperature=499.507 | | Etotal =-9084.344 grad(E)=34.665 E(BOND)=2205.164 E(ANGL)=1981.286 | | E(DIHE)=1516.397 E(IMPR)=185.624 E(VDW )=543.199 E(ELEC)=-15576.102 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=45.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.333 E(kin)=37.832 temperature=2.623 | | Etotal =54.076 grad(E)=0.222 E(BOND)=56.426 E(ANGL)=29.462 | | E(DIHE)=8.536 E(IMPR)=5.825 E(VDW )=24.466 E(ELEC)=46.982 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=8.008 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1271.975 E(kin)=7227.797 temperature=501.198 | | Etotal =-8499.771 grad(E)=35.445 E(BOND)=2285.145 E(ANGL)=2030.741 | | E(DIHE)=1587.074 E(IMPR)=172.714 E(VDW )=601.482 E(ELEC)=-15240.793 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=50.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=499.543 E(kin)=61.676 temperature=4.277 | | Etotal =493.297 grad(E)=0.775 E(BOND)=89.918 E(ANGL)=60.832 | | E(DIHE)=93.964 E(IMPR)=17.754 E(VDW )=54.677 E(ELEC)=337.164 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=10.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1980.100 E(kin)=7193.764 temperature=498.838 | | Etotal =-9173.865 grad(E)=34.345 E(BOND)=2175.398 E(ANGL)=1939.120 | | E(DIHE)=1485.994 E(IMPR)=184.636 E(VDW )=493.948 E(ELEC)=-15533.718 | | E(HARM)=0.000 E(CDIH)=14.153 E(NCS )=0.000 E(NOE )=66.604 | | 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)=-1951.289 E(kin)=7228.097 temperature=501.219 | | Etotal =-9179.386 grad(E)=34.639 E(BOND)=2204.624 E(ANGL)=1960.078 | | E(DIHE)=1511.618 E(IMPR)=183.954 E(VDW )=511.492 E(ELEC)=-15616.091 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=50.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.418 E(kin)=42.434 temperature=2.942 | | Etotal =46.020 grad(E)=0.179 E(BOND)=51.404 E(ANGL)=37.017 | | E(DIHE)=12.763 E(IMPR)=3.581 E(VDW )=21.953 E(ELEC)=36.079 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=6.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1324.230 E(kin)=7227.820 temperature=501.199 | | Etotal =-8552.050 grad(E)=35.383 E(BOND)=2278.951 E(ANGL)=2025.305 | | E(DIHE)=1581.270 E(IMPR)=173.579 E(VDW )=594.560 E(ELEC)=-15269.662 | | E(HARM)=0.000 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=50.293 | | 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 650 steps ----------------------- | E(kin)+E(total)=513.153 E(kin)=60.414 temperature=4.189 | | Etotal =507.526 grad(E)=0.776 E(BOND)=90.149 E(ANGL)=62.256 | | E(DIHE)=92.557 E(IMPR)=17.347 E(VDW )=58.066 E(ELEC)=339.170 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=10.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2004.232 E(kin)=7200.789 temperature=499.325 | | Etotal =-9205.021 grad(E)=34.569 E(BOND)=2200.985 E(ANGL)=1965.338 | | E(DIHE)=1517.373 E(IMPR)=174.471 E(VDW )=478.664 E(ELEC)=-15606.871 | | E(HARM)=0.000 E(CDIH)=17.081 E(NCS )=0.000 E(NOE )=47.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.778 E(kin)=7214.394 temperature=500.268 | | Etotal =-9182.172 grad(E)=34.705 E(BOND)=2214.591 E(ANGL)=1968.592 | | E(DIHE)=1494.940 E(IMPR)=177.645 E(VDW )=458.175 E(ELEC)=-15559.120 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=48.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.761 E(kin)=41.804 temperature=2.899 | | Etotal =54.290 grad(E)=0.247 E(BOND)=56.718 E(ANGL)=26.721 | | E(DIHE)=9.199 E(IMPR)=6.869 E(VDW )=16.547 E(ELEC)=59.803 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=12.425 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1370.198 E(kin)=7226.861 temperature=501.133 | | Etotal =-8597.058 grad(E)=35.334 E(BOND)=2274.354 E(ANGL)=2021.254 | | E(DIHE)=1575.103 E(IMPR)=173.869 E(VDW )=584.818 E(ELEC)=-15290.337 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=50.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=521.610 E(kin)=59.380 temperature=4.118 | | Etotal =515.489 grad(E)=0.771 E(BOND)=89.727 E(ANGL)=62.156 | | E(DIHE)=91.953 E(IMPR)=16.849 E(VDW )=66.213 E(ELEC)=335.607 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=10.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2013.687 E(kin)=7174.554 temperature=497.506 | | Etotal =-9188.240 grad(E)=34.760 E(BOND)=2198.119 E(ANGL)=1936.061 | | E(DIHE)=1485.471 E(IMPR)=161.215 E(VDW )=456.349 E(ELEC)=-15486.725 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=52.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.590 E(kin)=7212.021 temperature=500.104 | | Etotal =-9205.611 grad(E)=34.700 E(BOND)=2210.105 E(ANGL)=1968.518 | | E(DIHE)=1499.804 E(IMPR)=172.778 E(VDW )=431.646 E(ELEC)=-15553.361 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=51.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.995 E(kin)=36.424 temperature=2.526 | | Etotal =41.284 grad(E)=0.210 E(BOND)=52.430 E(ANGL)=40.532 | | E(DIHE)=12.321 E(IMPR)=6.315 E(VDW )=43.926 E(ELEC)=35.793 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=5.176 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1411.757 E(kin)=7225.871 temperature=501.064 | | Etotal =-8637.628 grad(E)=35.292 E(BOND)=2270.070 E(ANGL)=2017.738 | | E(DIHE)=1570.083 E(IMPR)=173.797 E(VDW )=574.607 E(ELEC)=-15307.872 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=50.214 | | 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 750 steps ----------------------- | E(kin)+E(total)=527.404 E(kin)=58.250 temperature=4.039 | | Etotal =520.741 grad(E)=0.764 E(BOND)=89.187 E(ANGL)=62.357 | | E(DIHE)=90.854 E(IMPR)=16.362 E(VDW )=75.368 E(ELEC)=330.928 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=10.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2161.359 E(kin)=7200.534 temperature=499.307 | | Etotal =-9361.893 grad(E)=34.968 E(BOND)=2232.807 E(ANGL)=1942.783 | | E(DIHE)=1499.991 E(IMPR)=174.624 E(VDW )=591.964 E(ELEC)=-15859.323 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=48.928 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2052.829 E(kin)=7230.097 temperature=501.357 | | Etotal =-9282.926 grad(E)=34.666 E(BOND)=2210.851 E(ANGL)=1999.894 | | E(DIHE)=1484.373 E(IMPR)=164.733 E(VDW )=482.726 E(ELEC)=-15688.761 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=48.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.967 E(kin)=39.938 temperature=2.769 | | Etotal =86.636 grad(E)=0.267 E(BOND)=41.197 E(ANGL)=28.752 | | E(DIHE)=7.109 E(IMPR)=7.482 E(VDW )=43.894 E(ELEC)=105.695 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=1.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1451.824 E(kin)=7226.135 temperature=501.083 | | Etotal =-8677.960 grad(E)=35.253 E(BOND)=2266.369 E(ANGL)=2016.623 | | E(DIHE)=1564.726 E(IMPR)=173.230 E(VDW )=568.864 E(ELEC)=-15331.678 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=50.084 | | 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 800 steps ----------------------- | E(kin)+E(total)=534.000 E(kin)=57.286 temperature=3.972 | | Etotal =528.290 grad(E)=0.758 E(BOND)=88.140 E(ANGL)=60.956 | | E(DIHE)=90.400 E(IMPR)=16.102 E(VDW )=77.074 E(ELEC)=334.466 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=9.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2256.548 E(kin)=7254.004 temperature=503.015 | | Etotal =-9510.552 grad(E)=34.489 E(BOND)=2151.965 E(ANGL)=1882.873 | | E(DIHE)=1509.197 E(IMPR)=160.789 E(VDW )=561.839 E(ELEC)=-15841.276 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=55.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2218.959 E(kin)=7222.019 temperature=500.797 | | Etotal =-9440.977 grad(E)=34.491 E(BOND)=2198.853 E(ANGL)=1941.732 | | E(DIHE)=1507.119 E(IMPR)=160.282 E(VDW )=561.758 E(ELEC)=-15878.401 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=54.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.299 E(kin)=43.118 temperature=2.990 | | Etotal =43.525 grad(E)=0.249 E(BOND)=42.023 E(ANGL)=35.497 | | E(DIHE)=4.777 E(IMPR)=6.272 E(VDW )=40.591 E(ELEC)=58.592 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=2.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1496.950 E(kin)=7225.893 temperature=501.066 | | Etotal =-8722.843 grad(E)=35.208 E(BOND)=2262.398 E(ANGL)=2012.218 | | E(DIHE)=1561.338 E(IMPR)=172.468 E(VDW )=568.446 E(ELEC)=-15363.838 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=50.372 | | 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 850 steps ----------------------- | E(kin)+E(total)=548.626 E(kin)=56.559 temperature=3.922 | | Etotal =543.155 grad(E)=0.759 E(BOND)=87.567 E(ANGL)=62.303 | | E(DIHE)=88.750 E(IMPR)=15.989 E(VDW )=75.436 E(ELEC)=349.338 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=9.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2131.142 E(kin)=7133.974 temperature=494.692 | | Etotal =-9265.116 grad(E)=34.916 E(BOND)=2201.537 E(ANGL)=2006.341 | | E(DIHE)=1527.738 E(IMPR)=163.313 E(VDW )=436.798 E(ELEC)=-15649.965 | | E(HARM)=0.000 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=37.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.127 E(kin)=7193.115 temperature=498.793 | | Etotal =-9448.241 grad(E)=34.498 E(BOND)=2196.156 E(ANGL)=1944.307 | | E(DIHE)=1514.749 E(IMPR)=153.000 E(VDW )=544.585 E(ELEC)=-15864.213 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=47.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.827 E(kin)=47.997 temperature=3.328 | | Etotal =75.190 grad(E)=0.243 E(BOND)=43.002 E(ANGL)=35.986 | | E(DIHE)=7.643 E(IMPR)=4.393 E(VDW )=37.466 E(ELEC)=105.072 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1539.071 E(kin)=7224.072 temperature=500.940 | | Etotal =-8763.143 grad(E)=35.169 E(BOND)=2258.717 E(ANGL)=2008.445 | | E(DIHE)=1558.749 E(IMPR)=171.387 E(VDW )=567.121 E(ELEC)=-15391.637 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=50.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=560.819 E(kin)=56.618 temperature=3.926 | | Etotal =553.670 grad(E)=0.757 E(BOND)=87.034 E(ANGL)=63.087 | | E(DIHE)=86.926 E(IMPR)=16.198 E(VDW )=74.043 E(ELEC)=359.176 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=9.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1998.097 E(kin)=7230.465 temperature=501.383 | | Etotal =-9228.562 grad(E)=34.762 E(BOND)=2176.892 E(ANGL)=2080.013 | | E(DIHE)=1532.509 E(IMPR)=180.073 E(VDW )=389.539 E(ELEC)=-15637.788 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=44.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.884 E(kin)=7196.522 temperature=499.029 | | Etotal =-9288.406 grad(E)=34.588 E(BOND)=2202.013 E(ANGL)=2000.139 | | E(DIHE)=1522.226 E(IMPR)=166.251 E(VDW )=393.021 E(ELEC)=-15626.540 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=42.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.768 E(kin)=39.079 temperature=2.710 | | Etotal =76.172 grad(E)=0.226 E(BOND)=48.739 E(ANGL)=38.808 | | E(DIHE)=11.537 E(IMPR)=7.598 E(VDW )=32.601 E(ELEC)=34.441 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=3.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1568.166 E(kin)=7222.622 temperature=500.839 | | Etotal =-8790.788 grad(E)=35.138 E(BOND)=2255.733 E(ANGL)=2008.008 | | E(DIHE)=1556.827 E(IMPR)=171.117 E(VDW )=557.957 E(ELEC)=-15404.000 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=49.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=559.818 E(kin)=56.170 temperature=3.895 | | Etotal =551.796 grad(E)=0.750 E(BOND)=86.381 E(ANGL)=62.074 | | E(DIHE)=85.041 E(IMPR)=15.904 E(VDW )=82.226 E(ELEC)=353.598 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=9.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2201.504 E(kin)=7252.659 temperature=502.922 | | Etotal =-9454.164 grad(E)=34.453 E(BOND)=2127.839 E(ANGL)=2019.260 | | E(DIHE)=1496.408 E(IMPR)=158.245 E(VDW )=484.617 E(ELEC)=-15801.658 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=52.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.632 E(kin)=7236.404 temperature=501.795 | | Etotal =-9388.036 grad(E)=34.504 E(BOND)=2186.390 E(ANGL)=1988.005 | | E(DIHE)=1520.792 E(IMPR)=165.122 E(VDW )=427.073 E(ELEC)=-15735.644 | | E(HARM)=0.000 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=47.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.064 E(kin)=42.453 temperature=2.944 | | Etotal =68.355 grad(E)=0.196 E(BOND)=53.017 E(ANGL)=33.066 | | E(DIHE)=12.482 E(IMPR)=7.480 E(VDW )=20.073 E(ELEC)=44.495 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1597.339 E(kin)=7223.311 temperature=500.887 | | Etotal =-8820.651 grad(E)=35.106 E(BOND)=2252.266 E(ANGL)=2007.008 | | E(DIHE)=1555.025 E(IMPR)=170.817 E(VDW )=551.413 E(ELEC)=-15420.582 | | E(HARM)=0.000 E(CDIH)=13.694 E(NCS )=0.000 E(NOE )=49.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=560.523 E(kin)=55.646 temperature=3.859 | | Etotal =553.563 grad(E)=0.746 E(BOND)=86.357 E(ANGL)=61.108 | | E(DIHE)=83.306 E(IMPR)=15.646 E(VDW )=85.187 E(ELEC)=352.283 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=9.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2258.854 E(kin)=7195.566 temperature=498.963 | | Etotal =-9454.420 grad(E)=34.403 E(BOND)=2156.297 E(ANGL)=1996.926 | | E(DIHE)=1479.018 E(IMPR)=176.066 E(VDW )=513.931 E(ELEC)=-15830.208 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=47.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.467 E(kin)=7215.702 temperature=500.359 | | Etotal =-9438.170 grad(E)=34.493 E(BOND)=2180.748 E(ANGL)=1983.676 | | E(DIHE)=1494.755 E(IMPR)=166.467 E(VDW )=524.687 E(ELEC)=-15848.665 | | E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=48.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.817 E(kin)=23.781 temperature=1.649 | | Etotal =26.560 grad(E)=0.114 E(BOND)=49.181 E(ANGL)=40.347 | | E(DIHE)=6.700 E(IMPR)=5.829 E(VDW )=23.535 E(ELEC)=36.260 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=10.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1627.107 E(kin)=7222.949 temperature=500.862 | | Etotal =-8850.056 grad(E)=35.077 E(BOND)=2248.860 E(ANGL)=2005.897 | | E(DIHE)=1552.155 E(IMPR)=170.610 E(VDW )=550.141 E(ELEC)=-15440.967 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=49.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=562.987 E(kin)=54.576 temperature=3.784 | | Etotal =556.028 grad(E)=0.740 E(BOND)=86.310 E(ANGL)=60.486 | | E(DIHE)=82.318 E(IMPR)=15.350 E(VDW )=83.487 E(ELEC)=355.763 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=9.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2261.465 E(kin)=7212.285 temperature=500.122 | | Etotal =-9473.750 grad(E)=34.375 E(BOND)=2245.913 E(ANGL)=1955.985 | | E(DIHE)=1458.002 E(IMPR)=159.168 E(VDW )=447.848 E(ELEC)=-15786.069 | | E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=31.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.126 E(kin)=7211.554 temperature=500.072 | | Etotal =-9472.679 grad(E)=34.479 E(BOND)=2183.698 E(ANGL)=1957.706 | | E(DIHE)=1484.016 E(IMPR)=155.493 E(VDW )=516.489 E(ELEC)=-15826.149 | | E(HARM)=0.000 E(CDIH)=17.475 E(NCS )=0.000 E(NOE )=38.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.572 E(kin)=37.232 temperature=2.582 | | Etotal =41.052 grad(E)=0.309 E(BOND)=51.076 E(ANGL)=34.968 | | E(DIHE)=12.435 E(IMPR)=6.320 E(VDW )=38.672 E(ELEC)=54.482 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=6.901 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1655.926 E(kin)=7222.431 temperature=500.826 | | Etotal =-8878.357 grad(E)=35.050 E(BOND)=2245.898 E(ANGL)=2003.706 | | E(DIHE)=1549.058 E(IMPR)=169.923 E(VDW )=548.611 E(ELEC)=-15458.475 | | E(HARM)=0.000 E(CDIH)=13.762 E(NCS )=0.000 E(NOE )=49.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=565.688 E(kin)=53.961 temperature=3.742 | | Etotal =558.579 grad(E)=0.736 E(BOND)=86.103 E(ANGL)=60.404 | | E(DIHE)=81.711 E(IMPR)=15.383 E(VDW )=82.282 E(ELEC)=356.912 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=9.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2303.278 E(kin)=7212.329 temperature=500.125 | | Etotal =-9515.607 grad(E)=34.313 E(BOND)=2241.050 E(ANGL)=1898.696 | | E(DIHE)=1487.090 E(IMPR)=177.697 E(VDW )=472.256 E(ELEC)=-15854.480 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=46.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.150 E(kin)=7215.544 temperature=500.348 | | Etotal =-9472.694 grad(E)=34.473 E(BOND)=2181.874 E(ANGL)=1974.557 | | E(DIHE)=1475.307 E(IMPR)=169.460 E(VDW )=483.624 E(ELEC)=-15816.635 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=43.701 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.480 E(kin)=39.543 temperature=2.742 | | Etotal =47.467 grad(E)=0.222 E(BOND)=49.762 E(ANGL)=40.905 | | E(DIHE)=19.335 E(IMPR)=5.684 E(VDW )=20.841 E(ELEC)=53.714 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1682.066 E(kin)=7222.132 temperature=500.805 | | Etotal =-8904.198 grad(E)=35.025 E(BOND)=2243.115 E(ANGL)=2002.439 | | E(DIHE)=1545.851 E(IMPR)=169.902 E(VDW )=545.785 E(ELEC)=-15474.047 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=48.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=566.703 E(kin)=53.434 temperature=3.705 | | Etotal =559.673 grad(E)=0.731 E(BOND)=85.846 E(ANGL)=59.984 | | E(DIHE)=81.418 E(IMPR)=15.092 E(VDW )=81.673 E(ELEC)=356.803 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=9.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2363.553 E(kin)=7197.522 temperature=499.099 | | Etotal =-9561.075 grad(E)=34.148 E(BOND)=2202.163 E(ANGL)=1952.841 | | E(DIHE)=1498.455 E(IMPR)=179.165 E(VDW )=355.750 E(ELEC)=-15800.929 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=36.558 | | 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)=-2329.552 E(kin)=7217.269 temperature=500.468 | | Etotal =-9546.821 grad(E)=34.319 E(BOND)=2164.358 E(ANGL)=1966.376 | | E(DIHE)=1481.664 E(IMPR)=167.218 E(VDW )=364.039 E(ELEC)=-15746.300 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=41.706 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.874 E(kin)=26.843 temperature=1.861 | | Etotal =36.363 grad(E)=0.198 E(BOND)=45.602 E(ANGL)=26.707 | | E(DIHE)=12.618 E(IMPR)=6.994 E(VDW )=58.826 E(ELEC)=61.964 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=7.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1709.045 E(kin)=7221.929 temperature=500.791 | | Etotal =-8930.974 grad(E)=34.996 E(BOND)=2239.833 E(ANGL)=2000.936 | | E(DIHE)=1543.177 E(IMPR)=169.791 E(VDW )=538.213 E(ELEC)=-15485.391 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=48.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=569.684 E(kin)=52.604 temperature=3.648 | | Etotal =562.785 grad(E)=0.731 E(BOND)=86.004 E(ANGL)=59.412 | | E(DIHE)=80.770 E(IMPR)=14.852 E(VDW )=88.633 E(ELEC)=353.728 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=9.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2226.819 E(kin)=7222.438 temperature=500.826 | | Etotal =-9449.256 grad(E)=33.984 E(BOND)=2167.608 E(ANGL)=2022.869 | | E(DIHE)=1496.093 E(IMPR)=170.197 E(VDW )=489.038 E(ELEC)=-15864.239 | | E(HARM)=0.000 E(CDIH)=20.003 E(NCS )=0.000 E(NOE )=49.175 | | 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)=-2328.622 E(kin)=7193.153 temperature=498.796 | | Etotal =-9521.776 grad(E)=34.353 E(BOND)=2165.924 E(ANGL)=1976.160 | | E(DIHE)=1494.540 E(IMPR)=165.283 E(VDW )=421.724 E(ELEC)=-15801.715 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=40.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.862 E(kin)=53.398 temperature=3.703 | | Etotal =76.993 grad(E)=0.479 E(BOND)=63.300 E(ANGL)=39.819 | | E(DIHE)=13.062 E(IMPR)=6.001 E(VDW )=38.226 E(ELEC)=44.744 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1733.828 E(kin)=7220.778 temperature=500.711 | | Etotal =-8954.606 grad(E)=34.970 E(BOND)=2236.877 E(ANGL)=1999.945 | | E(DIHE)=1541.232 E(IMPR)=169.610 E(VDW )=533.553 E(ELEC)=-15498.044 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=48.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=571.281 E(kin)=52.937 temperature=3.671 | | Etotal =563.648 grad(E)=0.733 E(BOND)=86.434 E(ANGL)=58.954 | | E(DIHE)=79.753 E(IMPR)=14.628 E(VDW )=90.117 E(ELEC)=352.194 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=9.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2246.425 E(kin)=7215.826 temperature=500.368 | | Etotal =-9462.252 grad(E)=34.466 E(BOND)=2208.024 E(ANGL)=1930.303 | | E(DIHE)=1471.726 E(IMPR)=182.320 E(VDW )=314.606 E(ELEC)=-15632.807 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=47.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.685 E(kin)=7214.800 temperature=500.297 | | Etotal =-9476.486 grad(E)=34.416 E(BOND)=2173.754 E(ANGL)=1995.230 | | E(DIHE)=1485.957 E(IMPR)=171.056 E(VDW )=408.951 E(ELEC)=-15768.719 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=42.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.408 E(kin)=37.690 temperature=2.614 | | Etotal =37.219 grad(E)=0.218 E(BOND)=46.544 E(ANGL)=35.110 | | E(DIHE)=12.300 E(IMPR)=4.744 E(VDW )=71.888 E(ELEC)=110.233 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1754.130 E(kin)=7220.548 temperature=500.695 | | Etotal =-8974.678 grad(E)=34.948 E(BOND)=2234.449 E(ANGL)=1999.764 | | E(DIHE)=1539.106 E(IMPR)=169.666 E(VDW )=528.761 E(ELEC)=-15508.455 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=48.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=569.326 E(kin)=52.446 temperature=3.637 | | Etotal =561.787 grad(E)=0.728 E(BOND)=86.106 E(ANGL)=58.225 | | E(DIHE)=78.960 E(IMPR)=14.377 E(VDW )=92.637 E(ELEC)=349.924 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=9.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2211.325 E(kin)=7219.503 temperature=500.623 | | Etotal =-9430.828 grad(E)=34.262 E(BOND)=2163.566 E(ANGL)=2018.820 | | E(DIHE)=1467.732 E(IMPR)=168.519 E(VDW )=362.530 E(ELEC)=-15673.058 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=50.889 | | 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)=-2261.235 E(kin)=7205.535 temperature=499.654 | | Etotal =-9466.770 grad(E)=34.413 E(BOND)=2163.148 E(ANGL)=1983.462 | | E(DIHE)=1470.712 E(IMPR)=172.987 E(VDW )=365.777 E(ELEC)=-15676.370 | | E(HARM)=0.000 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=41.462 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.762 E(kin)=37.428 temperature=2.595 | | Etotal =48.263 grad(E)=0.266 E(BOND)=59.440 E(ANGL)=36.964 | | E(DIHE)=5.714 E(IMPR)=7.834 E(VDW )=36.012 E(ELEC)=62.061 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1772.912 E(kin)=7219.992 temperature=500.657 | | Etotal =-8992.904 grad(E)=34.929 E(BOND)=2231.808 E(ANGL)=1999.160 | | E(DIHE)=1536.572 E(IMPR)=169.789 E(VDW )=522.724 E(ELEC)=-15514.674 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=47.833 | | 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 1350 steps ----------------------- | E(kin)+E(total)=566.856 E(kin)=52.044 temperature=3.609 | | Etotal =559.141 grad(E)=0.723 E(BOND)=86.324 E(ANGL)=57.660 | | E(DIHE)=78.561 E(IMPR)=14.203 E(VDW )=96.225 E(ELEC)=345.051 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2238.071 E(kin)=7170.925 temperature=497.254 | | Etotal =-9408.996 grad(E)=34.816 E(BOND)=2197.450 E(ANGL)=2016.972 | | E(DIHE)=1485.271 E(IMPR)=169.588 E(VDW )=347.926 E(ELEC)=-15673.740 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=38.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.943 E(kin)=7214.533 temperature=500.278 | | Etotal =-9474.476 grad(E)=34.382 E(BOND)=2164.238 E(ANGL)=1986.942 | | E(DIHE)=1487.458 E(IMPR)=168.089 E(VDW )=353.002 E(ELEC)=-15690.429 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=45.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.180 E(kin)=45.886 temperature=3.182 | | Etotal =53.766 grad(E)=0.414 E(BOND)=45.364 E(ANGL)=41.327 | | E(DIHE)=17.142 E(IMPR)=8.684 E(VDW )=27.672 E(ELEC)=48.905 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=5.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1790.306 E(kin)=7219.797 temperature=500.643 | | Etotal =-9010.103 grad(E)=34.909 E(BOND)=2229.395 E(ANGL)=1998.724 | | E(DIHE)=1534.818 E(IMPR)=169.728 E(VDW )=516.663 E(ELEC)=-15520.951 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=47.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=563.964 E(kin)=51.847 temperature=3.595 | | Etotal =556.384 grad(E)=0.722 E(BOND)=86.119 E(ANGL)=57.202 | | E(DIHE)=77.749 E(IMPR)=14.046 E(VDW )=99.739 E(ELEC)=340.525 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=9.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2252.386 E(kin)=7196.563 temperature=499.032 | | Etotal =-9448.950 grad(E)=34.853 E(BOND)=2193.180 E(ANGL)=1972.211 | | E(DIHE)=1480.520 E(IMPR)=172.826 E(VDW )=346.776 E(ELEC)=-15675.512 | | E(HARM)=0.000 E(CDIH)=20.176 E(NCS )=0.000 E(NOE )=40.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.728 E(kin)=7213.574 temperature=500.212 | | Etotal =-9459.302 grad(E)=34.393 E(BOND)=2166.541 E(ANGL)=1984.299 | | E(DIHE)=1483.580 E(IMPR)=168.302 E(VDW )=337.554 E(ELEC)=-15654.855 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=42.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.281 E(kin)=43.047 temperature=2.985 | | Etotal =44.993 grad(E)=0.265 E(BOND)=50.315 E(ANGL)=44.360 | | E(DIHE)=8.457 E(IMPR)=2.726 E(VDW )=16.077 E(ELEC)=37.545 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=6.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1806.010 E(kin)=7219.582 temperature=500.628 | | Etotal =-9025.593 grad(E)=34.891 E(BOND)=2227.228 E(ANGL)=1998.226 | | E(DIHE)=1533.052 E(IMPR)=169.679 E(VDW )=510.487 E(ELEC)=-15525.568 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=47.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=560.364 E(kin)=51.581 temperature=3.577 | | Etotal =552.880 grad(E)=0.717 E(BOND)=85.904 E(ANGL)=56.869 | | E(DIHE)=76.983 E(IMPR)=13.814 E(VDW )=103.353 E(ELEC)=335.565 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=9.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2225.926 E(kin)=7129.872 temperature=494.407 | | Etotal =-9355.798 grad(E)=35.096 E(BOND)=2198.392 E(ANGL)=1997.056 | | E(DIHE)=1475.286 E(IMPR)=161.636 E(VDW )=392.903 E(ELEC)=-15638.615 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=48.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2299.490 E(kin)=7205.565 temperature=499.656 | | Etotal =-9505.054 grad(E)=34.478 E(BOND)=2167.374 E(ANGL)=1960.085 | | E(DIHE)=1477.572 E(IMPR)=169.322 E(VDW )=348.804 E(ELEC)=-15681.602 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=41.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.926 E(kin)=51.283 temperature=3.556 | | Etotal =60.347 grad(E)=0.332 E(BOND)=51.823 E(ANGL)=36.081 | | E(DIHE)=11.853 E(IMPR)=5.570 E(VDW )=32.092 E(ELEC)=41.312 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=4.123 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1822.459 E(kin)=7219.115 temperature=500.596 | | Etotal =-9041.575 grad(E)=34.878 E(BOND)=2225.232 E(ANGL)=1996.955 | | E(DIHE)=1531.202 E(IMPR)=169.667 E(VDW )=505.097 E(ELEC)=-15530.769 | | E(HARM)=0.000 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=47.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=558.043 E(kin)=51.632 temperature=3.580 | | Etotal =550.469 grad(E)=0.712 E(BOND)=85.665 E(ANGL)=56.714 | | E(DIHE)=76.372 E(IMPR)=13.620 E(VDW )=105.842 E(ELEC)=331.198 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=9.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2267.865 E(kin)=7164.695 temperature=496.822 | | Etotal =-9432.560 grad(E)=35.050 E(BOND)=2184.936 E(ANGL)=1969.325 | | E(DIHE)=1490.820 E(IMPR)=156.574 E(VDW )=341.911 E(ELEC)=-15641.223 | | E(HARM)=0.000 E(CDIH)=19.049 E(NCS )=0.000 E(NOE )=46.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.961 E(kin)=7217.685 temperature=500.497 | | Etotal =-9475.646 grad(E)=34.560 E(BOND)=2181.518 E(ANGL)=1988.304 | | E(DIHE)=1482.084 E(IMPR)=158.273 E(VDW )=381.410 E(ELEC)=-15719.763 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=40.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.870 E(kin)=49.511 temperature=3.433 | | Etotal =59.431 grad(E)=0.418 E(BOND)=50.354 E(ANGL)=33.754 | | E(DIHE)=7.395 E(IMPR)=3.984 E(VDW )=26.560 E(ELEC)=39.350 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1836.508 E(kin)=7219.069 temperature=500.593 | | Etotal =-9055.577 grad(E)=34.867 E(BOND)=2223.822 E(ANGL)=1996.676 | | E(DIHE)=1529.618 E(IMPR)=169.300 E(VDW )=501.107 E(ELEC)=-15536.866 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=47.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=554.372 E(kin)=51.566 temperature=3.576 | | Etotal =547.026 grad(E)=0.706 E(BOND)=85.107 E(ANGL)=56.141 | | E(DIHE)=75.642 E(IMPR)=13.568 E(VDW )=106.496 E(ELEC)=327.595 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=9.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2224.707 E(kin)=7199.388 temperature=499.228 | | Etotal =-9424.095 grad(E)=34.728 E(BOND)=2149.196 E(ANGL)=1967.669 | | E(DIHE)=1501.547 E(IMPR)=165.508 E(VDW )=316.382 E(ELEC)=-15573.011 | | E(HARM)=0.000 E(CDIH)=14.479 E(NCS )=0.000 E(NOE )=34.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.022 E(kin)=7204.802 temperature=499.603 | | Etotal =-9413.824 grad(E)=34.560 E(BOND)=2180.286 E(ANGL)=1945.024 | | E(DIHE)=1502.723 E(IMPR)=157.634 E(VDW )=366.648 E(ELEC)=-15625.899 | | E(HARM)=0.000 E(CDIH)=14.588 E(NCS )=0.000 E(NOE )=45.172 | | 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)=42.388 E(kin)=49.392 temperature=3.425 | | Etotal =59.374 grad(E)=0.354 E(BOND)=53.426 E(ANGL)=36.088 | | E(DIHE)=5.108 E(IMPR)=7.184 E(VDW )=36.550 E(ELEC)=33.256 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=6.487 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1848.149 E(kin)=7218.623 temperature=500.562 | | Etotal =-9066.772 grad(E)=34.858 E(BOND)=2222.462 E(ANGL)=1995.062 | | E(DIHE)=1528.777 E(IMPR)=168.935 E(VDW )=496.905 E(ELEC)=-15539.648 | | E(HARM)=0.000 E(CDIH)=13.662 E(NCS )=0.000 E(NOE )=47.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=549.528 E(kin)=51.559 temperature=3.575 | | Etotal =542.108 grad(E)=0.700 E(BOND)=84.637 E(ANGL)=56.346 | | E(DIHE)=74.603 E(IMPR)=13.567 E(VDW )=107.592 E(ELEC)=322.861 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2278.005 E(kin)=7259.930 temperature=503.426 | | Etotal =-9537.935 grad(E)=34.080 E(BOND)=2073.215 E(ANGL)=2037.189 | | E(DIHE)=1468.407 E(IMPR)=165.240 E(VDW )=318.226 E(ELEC)=-15658.908 | | E(HARM)=0.000 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=38.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.340 E(kin)=7217.141 temperature=500.459 | | Etotal =-9437.480 grad(E)=34.612 E(BOND)=2177.484 E(ANGL)=1983.135 | | E(DIHE)=1480.204 E(IMPR)=164.269 E(VDW )=306.788 E(ELEC)=-15611.304 | | E(HARM)=0.000 E(CDIH)=16.813 E(NCS )=0.000 E(NOE )=45.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.038 E(kin)=42.134 temperature=2.922 | | Etotal =49.611 grad(E)=0.275 E(BOND)=46.930 E(ANGL)=41.372 | | E(DIHE)=15.161 E(IMPR)=5.431 E(VDW )=40.491 E(ELEC)=63.339 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=7.193 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1859.427 E(kin)=7218.578 temperature=500.559 | | Etotal =-9078.006 grad(E)=34.850 E(BOND)=2221.099 E(ANGL)=1994.700 | | E(DIHE)=1527.305 E(IMPR)=168.794 E(VDW )=491.144 E(ELEC)=-15541.820 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=47.014 | | E(COUP)=0.000 E(CARB)=0.000 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)=544.898 E(kin)=51.299 temperature=3.557 | | Etotal =537.670 grad(E)=0.692 E(BOND)=84.098 E(ANGL)=55.988 | | E(DIHE)=73.981 E(IMPR)=13.417 E(VDW )=111.072 E(ELEC)=318.360 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2308.715 E(kin)=7131.742 temperature=494.537 | | Etotal =-9440.457 grad(E)=34.692 E(BOND)=2189.688 E(ANGL)=1997.911 | | E(DIHE)=1495.613 E(IMPR)=169.986 E(VDW )=397.974 E(ELEC)=-15747.564 | | E(HARM)=0.000 E(CDIH)=18.093 E(NCS )=0.000 E(NOE )=37.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.506 E(kin)=7212.281 temperature=500.122 | | Etotal =-9508.787 grad(E)=34.572 E(BOND)=2188.052 E(ANGL)=1972.895 | | E(DIHE)=1482.587 E(IMPR)=161.346 E(VDW )=377.270 E(ELEC)=-15741.632 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=37.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.452 E(kin)=43.660 temperature=3.028 | | Etotal =46.416 grad(E)=0.343 E(BOND)=46.719 E(ANGL)=36.140 | | E(DIHE)=9.037 E(IMPR)=5.218 E(VDW )=24.269 E(ELEC)=47.143 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1872.283 E(kin)=7218.393 temperature=500.546 | | Etotal =-9090.676 grad(E)=34.842 E(BOND)=2220.127 E(ANGL)=1994.059 | | E(DIHE)=1525.990 E(IMPR)=168.575 E(VDW )=487.795 E(ELEC)=-15547.696 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=46.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=541.889 E(kin)=51.102 temperature=3.544 | | Etotal =534.740 grad(E)=0.686 E(BOND)=83.426 E(ANGL)=55.628 | | E(DIHE)=73.292 E(IMPR)=13.308 E(VDW )=111.183 E(ELEC)=315.559 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=9.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2190.366 E(kin)=7287.288 temperature=505.323 | | Etotal =-9477.653 grad(E)=34.164 E(BOND)=2129.406 E(ANGL)=1998.312 | | E(DIHE)=1452.229 E(IMPR)=161.642 E(VDW )=396.752 E(ELEC)=-15663.332 | | E(HARM)=0.000 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=34.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.420 E(kin)=7198.675 temperature=499.178 | | Etotal =-9421.096 grad(E)=34.639 E(BOND)=2193.494 E(ANGL)=1996.209 | | E(DIHE)=1472.639 E(IMPR)=169.718 E(VDW )=418.601 E(ELEC)=-15725.396 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=40.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.992 E(kin)=47.904 temperature=3.322 | | Etotal =48.181 grad(E)=0.286 E(BOND)=51.439 E(ANGL)=41.894 | | E(DIHE)=9.879 E(IMPR)=3.374 E(VDW )=18.436 E(ELEC)=39.061 | | E(HARM)=0.000 E(CDIH)=4.027 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1882.287 E(kin)=7217.830 temperature=500.507 | | Etotal =-9100.116 grad(E)=34.836 E(BOND)=2219.366 E(ANGL)=1994.120 | | E(DIHE)=1524.466 E(IMPR)=168.607 E(VDW )=485.818 E(ELEC)=-15552.774 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=46.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=537.292 E(kin)=51.119 temperature=3.545 | | Etotal =529.975 grad(E)=0.679 E(BOND)=82.803 E(ANGL)=55.284 | | E(DIHE)=72.801 E(IMPR)=13.130 E(VDW )=110.232 E(ELEC)=312.494 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2259.813 E(kin)=7222.456 temperature=500.828 | | Etotal =-9482.270 grad(E)=34.416 E(BOND)=2196.762 E(ANGL)=1974.926 | | E(DIHE)=1445.117 E(IMPR)=151.575 E(VDW )=311.206 E(ELEC)=-15609.911 | | E(HARM)=0.000 E(CDIH)=15.454 E(NCS )=0.000 E(NOE )=32.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.348 E(kin)=7218.192 temperature=500.532 | | Etotal =-9431.540 grad(E)=34.627 E(BOND)=2186.840 E(ANGL)=2009.920 | | E(DIHE)=1451.115 E(IMPR)=159.848 E(VDW )=375.419 E(ELEC)=-15675.138 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=49.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.887 E(kin)=49.084 temperature=3.404 | | Etotal =52.238 grad(E)=0.346 E(BOND)=51.667 E(ANGL)=48.485 | | E(DIHE)=5.762 E(IMPR)=4.912 E(VDW )=29.645 E(ELEC)=33.114 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=8.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1891.483 E(kin)=7217.840 temperature=500.507 | | Etotal =-9109.323 grad(E)=34.830 E(BOND)=2218.462 E(ANGL)=1994.559 | | E(DIHE)=1522.428 E(IMPR)=168.364 E(VDW )=482.751 E(ELEC)=-15556.173 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=46.606 | | 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 1800 steps ----------------------- | E(kin)+E(total)=532.571 E(kin)=51.064 temperature=3.541 | | Etotal =525.465 grad(E)=0.673 E(BOND)=82.272 E(ANGL)=55.168 | | E(DIHE)=72.794 E(IMPR)=13.052 E(VDW )=110.305 E(ELEC)=308.828 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=8.979 | | 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 582577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2139.185 E(kin)=7224.699 temperature=500.983 | | Etotal =-9363.884 grad(E)=34.577 E(BOND)=2151.063 E(ANGL)=2049.490 | | E(DIHE)=1478.382 E(IMPR)=158.295 E(VDW )=347.097 E(ELEC)=-15600.408 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=43.136 | | 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)=-2188.247 E(kin)=7196.738 temperature=499.044 | | Etotal =-9384.985 grad(E)=34.633 E(BOND)=2180.223 E(ANGL)=2019.571 | | E(DIHE)=1459.689 E(IMPR)=160.239 E(VDW )=322.719 E(ELEC)=-15583.726 | | E(HARM)=0.000 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=40.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.623 E(kin)=58.764 temperature=4.075 | | Etotal =70.036 grad(E)=0.447 E(BOND)=49.561 E(ANGL)=49.025 | | E(DIHE)=12.416 E(IMPR)=3.601 E(VDW )=24.588 E(ELEC)=30.616 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=7.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1899.503 E(kin)=7217.269 temperature=500.468 | | Etotal =-9116.773 grad(E)=34.825 E(BOND)=2217.429 E(ANGL)=1995.235 | | E(DIHE)=1520.733 E(IMPR)=168.144 E(VDW )=478.426 E(ELEC)=-15556.917 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=46.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=527.573 E(kin)=51.401 temperature=3.564 | | Etotal =520.367 grad(E)=0.668 E(BOND)=81.796 E(ANGL)=55.160 | | E(DIHE)=72.550 E(IMPR)=12.955 E(VDW )=111.929 E(ELEC)=304.700 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=8.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2168.718 E(kin)=7131.291 temperature=494.506 | | Etotal =-9300.009 grad(E)=35.616 E(BOND)=2271.572 E(ANGL)=2090.921 | | E(DIHE)=1468.553 E(IMPR)=178.636 E(VDW )=360.680 E(ELEC)=-15733.876 | | E(HARM)=0.000 E(CDIH)=20.450 E(NCS )=0.000 E(NOE )=43.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.853 E(kin)=7214.161 temperature=500.252 | | Etotal =-9344.014 grad(E)=34.754 E(BOND)=2203.100 E(ANGL)=2020.155 | | E(DIHE)=1473.855 E(IMPR)=169.179 E(VDW )=322.823 E(ELEC)=-15595.384 | | E(HARM)=0.000 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=46.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.231 E(kin)=53.039 temperature=3.678 | | Etotal =60.629 grad(E)=0.487 E(BOND)=48.181 E(ANGL)=48.732 | | E(DIHE)=6.312 E(IMPR)=8.609 E(VDW )=44.091 E(ELEC)=50.335 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1905.565 E(kin)=7217.188 temperature=500.462 | | Etotal =-9122.753 grad(E)=34.823 E(BOND)=2217.052 E(ANGL)=1995.891 | | E(DIHE)=1519.499 E(IMPR)=168.172 E(VDW )=474.331 E(ELEC)=-15557.930 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=46.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=521.901 E(kin)=51.447 temperature=3.568 | | Etotal =514.855 grad(E)=0.664 E(BOND)=81.122 E(ANGL)=55.145 | | E(DIHE)=71.988 E(IMPR)=12.861 E(VDW )=113.446 E(ELEC)=300.838 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=8.909 | | 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 582088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2228.713 E(kin)=7180.956 temperature=497.950 | | Etotal =-9409.669 grad(E)=35.189 E(BOND)=2197.015 E(ANGL)=2079.248 | | E(DIHE)=1474.742 E(IMPR)=165.971 E(VDW )=375.368 E(ELEC)=-15753.838 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=38.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.461 E(kin)=7219.467 temperature=500.620 | | Etotal =-9436.928 grad(E)=34.659 E(BOND)=2196.972 E(ANGL)=2017.085 | | E(DIHE)=1466.721 E(IMPR)=164.510 E(VDW )=363.627 E(ELEC)=-15702.721 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=43.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.905 E(kin)=48.419 temperature=3.358 | | Etotal =52.289 grad(E)=0.511 E(BOND)=39.739 E(ANGL)=42.277 | | E(DIHE)=4.447 E(IMPR)=7.131 E(VDW )=15.269 E(ELEC)=27.110 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=7.273 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1913.563 E(kin)=7217.246 temperature=500.466 | | Etotal =-9130.809 grad(E)=34.819 E(BOND)=2216.537 E(ANGL)=1996.434 | | E(DIHE)=1518.146 E(IMPR)=168.078 E(VDW )=471.493 E(ELEC)=-15561.642 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=46.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=517.528 E(kin)=51.373 temperature=3.562 | | Etotal =510.701 grad(E)=0.661 E(BOND)=80.390 E(ANGL)=54.955 | | E(DIHE)=71.551 E(IMPR)=12.759 E(VDW )=113.367 E(ELEC)=297.868 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=8.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2246.212 E(kin)=7149.094 temperature=495.740 | | Etotal =-9395.306 grad(E)=34.944 E(BOND)=2217.624 E(ANGL)=2054.285 | | E(DIHE)=1472.639 E(IMPR)=168.221 E(VDW )=367.230 E(ELEC)=-15732.658 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=46.528 | | 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)=-2260.909 E(kin)=7211.066 temperature=500.038 | | Etotal =-9471.976 grad(E)=34.622 E(BOND)=2199.777 E(ANGL)=1984.878 | | E(DIHE)=1465.392 E(IMPR)=171.594 E(VDW )=399.054 E(ELEC)=-15750.597 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=43.935 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.741 E(kin)=49.091 temperature=3.404 | | Etotal =58.909 grad(E)=0.396 E(BOND)=45.150 E(ANGL)=31.707 | | E(DIHE)=9.548 E(IMPR)=9.320 E(VDW )=23.223 E(ELEC)=42.108 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1922.246 E(kin)=7217.092 temperature=500.456 | | Etotal =-9139.338 grad(E)=34.814 E(BOND)=2216.118 E(ANGL)=1996.146 | | E(DIHE)=1516.827 E(IMPR)=168.166 E(VDW )=469.682 E(ELEC)=-15566.366 | | E(HARM)=0.000 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=46.329 | | 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 2000 steps ----------------------- | E(kin)+E(total)=513.915 E(kin)=51.326 temperature=3.559 | | Etotal =507.167 grad(E)=0.657 E(BOND)=79.742 E(ANGL)=54.524 | | E(DIHE)=71.145 E(IMPR)=12.697 E(VDW )=112.571 E(ELEC)=295.672 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=8.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4838 SELRPN: 0 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.00242 -0.03121 0.00590 ang. mom. [amu A/ps] : 131163.89452 84060.12002 -3040.81149 kin. ener. [Kcal/mol] : 0.29333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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 12247 exclusions, 4145 interactions(1-4) and 8102 GB exclusions NBONDS: found 581355 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)=-1045.574 E(kin)=7283.368 temperature=505.051 | | Etotal =-8328.942 grad(E)=34.516 E(BOND)=2177.971 E(ANGL)=2111.255 | | E(DIHE)=2454.398 E(IMPR)=235.509 E(VDW )=367.230 E(ELEC)=-15732.658 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=46.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1363.331 E(kin)=7334.175 temperature=508.574 | | Etotal =-8697.506 grad(E)=34.617 E(BOND)=2223.614 E(ANGL)=1957.136 | | E(DIHE)=2324.360 E(IMPR)=217.007 E(VDW )=369.963 E(ELEC)=-15858.637 | | E(HARM)=0.000 E(CDIH)=18.077 E(NCS )=0.000 E(NOE )=50.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1246.194 E(kin)=7252.220 temperature=502.891 | | Etotal =-8498.415 grad(E)=35.288 E(BOND)=2242.375 E(ANGL)=2064.987 | | E(DIHE)=2355.305 E(IMPR)=219.323 E(VDW )=354.625 E(ELEC)=-15801.274 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=47.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.715 E(kin)=79.237 temperature=5.495 | | Etotal =111.218 grad(E)=0.693 E(BOND)=47.522 E(ANGL)=51.180 | | E(DIHE)=32.669 E(IMPR)=9.339 E(VDW )=22.594 E(ELEC)=33.844 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=3.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1382.850 E(kin)=7268.362 temperature=504.011 | | Etotal =-8651.211 grad(E)=34.936 E(BOND)=2235.364 E(ANGL)=2037.421 | | E(DIHE)=2322.267 E(IMPR)=216.095 E(VDW )=379.454 E(ELEC)=-15902.666 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=46.946 | | 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)=-1395.975 E(kin)=7211.782 temperature=500.087 | | Etotal =-8607.757 grad(E)=35.092 E(BOND)=2223.975 E(ANGL)=2049.234 | | E(DIHE)=2315.199 E(IMPR)=203.348 E(VDW )=369.870 E(ELEC)=-15829.210 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=46.892 | | 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)=31.828 E(kin)=58.677 temperature=4.069 | | Etotal =66.087 grad(E)=0.489 E(BOND)=36.338 E(ANGL)=45.921 | | E(DIHE)=13.895 E(IMPR)=6.192 E(VDW )=22.435 E(ELEC)=33.097 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1321.085 E(kin)=7232.001 temperature=501.489 | | Etotal =-8553.086 grad(E)=35.190 E(BOND)=2233.175 E(ANGL)=2057.110 | | E(DIHE)=2335.252 E(IMPR)=211.336 E(VDW )=362.248 E(ELEC)=-15815.242 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=47.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.821 E(kin)=72.592 temperature=5.034 | | Etotal =106.571 grad(E)=0.608 E(BOND)=43.290 E(ANGL)=49.255 | | E(DIHE)=32.129 E(IMPR)=11.251 E(VDW )=23.770 E(ELEC)=36.270 | | E(HARM)=0.000 E(CDIH)=5.064 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 | ------------------------------------------------------------------------------- NBONDS: found 583505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1334.082 E(kin)=7143.726 temperature=495.368 | | Etotal =-8477.809 grad(E)=35.426 E(BOND)=2280.530 E(ANGL)=2100.493 | | E(DIHE)=2298.763 E(IMPR)=199.999 E(VDW )=294.203 E(ELEC)=-15707.039 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=48.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1388.239 E(kin)=7203.531 temperature=499.515 | | Etotal =-8591.770 grad(E)=35.032 E(BOND)=2225.205 E(ANGL)=2063.248 | | E(DIHE)=2306.096 E(IMPR)=204.058 E(VDW )=367.816 E(ELEC)=-15819.112 | | E(HARM)=0.000 E(CDIH)=14.199 E(NCS )=0.000 E(NOE )=46.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.576 E(kin)=63.752 temperature=4.421 | | Etotal =87.254 grad(E)=0.512 E(BOND)=42.282 E(ANGL)=58.440 | | E(DIHE)=13.234 E(IMPR)=9.957 E(VDW )=40.860 E(ELEC)=71.146 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1343.469 E(kin)=7222.511 temperature=500.831 | | Etotal =-8565.980 grad(E)=35.137 E(BOND)=2230.518 E(ANGL)=2059.156 | | E(DIHE)=2325.534 E(IMPR)=208.910 E(VDW )=364.104 E(ELEC)=-15816.532 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=47.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.730 E(kin)=71.049 temperature=4.927 | | Etotal =102.186 grad(E)=0.582 E(BOND)=43.121 E(ANGL)=52.575 | | E(DIHE)=30.586 E(IMPR)=11.367 E(VDW )=30.661 E(ELEC)=50.671 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1368.732 E(kin)=7188.217 temperature=498.453 | | Etotal =-8556.949 grad(E)=35.424 E(BOND)=2236.341 E(ANGL)=2078.543 | | E(DIHE)=2308.319 E(IMPR)=197.540 E(VDW )=370.753 E(ELEC)=-15796.853 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=36.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1372.423 E(kin)=7216.921 temperature=500.444 | | Etotal =-8589.344 grad(E)=35.110 E(BOND)=2228.470 E(ANGL)=2072.776 | | E(DIHE)=2310.569 E(IMPR)=203.176 E(VDW )=325.440 E(ELEC)=-15790.561 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=47.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.950 E(kin)=54.265 temperature=3.763 | | Etotal =67.575 grad(E)=0.466 E(BOND)=36.191 E(ANGL)=54.114 | | E(DIHE)=6.197 E(IMPR)=4.803 E(VDW )=35.027 E(ELEC)=57.034 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1350.708 E(kin)=7221.114 temperature=500.734 | | Etotal =-8571.821 grad(E)=35.131 E(BOND)=2230.006 E(ANGL)=2062.561 | | E(DIHE)=2321.792 E(IMPR)=207.476 E(VDW )=354.438 E(ELEC)=-15810.039 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=47.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.508 E(kin)=67.291 temperature=4.666 | | Etotal =95.265 grad(E)=0.555 E(BOND)=41.506 E(ANGL)=53.292 | | E(DIHE)=27.445 E(IMPR)=10.432 E(VDW )=35.946 E(ELEC)=53.529 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=6.856 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.01601 0.04584 -0.03711 ang. mom. [amu A/ps] : 343776.42919 -24854.38048-301035.57885 kin. ener. [Kcal/mol] : 1.07972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-1693.522 E(kin)=6766.020 temperature=469.177 | | Etotal =-8459.542 grad(E)=34.945 E(BOND)=2196.001 E(ANGL)=2137.274 | | E(DIHE)=2308.319 E(IMPR)=276.557 E(VDW )=370.753 E(ELEC)=-15796.853 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=36.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2033.804 E(kin)=6774.768 temperature=469.783 | | Etotal =-8808.572 grad(E)=34.848 E(BOND)=2268.835 E(ANGL)=1982.098 | | E(DIHE)=2264.688 E(IMPR)=238.684 E(VDW )=419.520 E(ELEC)=-16048.155 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.496 E(kin)=6893.099 temperature=477.989 | | Etotal =-8738.595 grad(E)=34.820 E(BOND)=2187.856 E(ANGL)=2015.659 | | E(DIHE)=2295.264 E(IMPR)=253.624 E(VDW )=354.462 E(ELEC)=-15907.460 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=48.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.981 E(kin)=43.195 temperature=2.995 | | Etotal =116.227 grad(E)=0.294 E(BOND)=35.194 E(ANGL)=43.100 | | E(DIHE)=14.039 E(IMPR)=12.818 E(VDW )=20.684 E(ELEC)=62.652 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=10.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2042.099 E(kin)=6859.846 temperature=475.683 | | Etotal =-8901.945 grad(E)=34.316 E(BOND)=2187.940 E(ANGL)=1921.350 | | E(DIHE)=2304.140 E(IMPR)=233.152 E(VDW )=431.953 E(ELEC)=-16039.386 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=48.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.816 E(kin)=6851.199 temperature=475.083 | | Etotal =-8853.016 grad(E)=34.608 E(BOND)=2169.461 E(ANGL)=1985.375 | | E(DIHE)=2279.329 E(IMPR)=230.229 E(VDW )=433.694 E(ELEC)=-16006.815 | | E(HARM)=0.000 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=44.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.974 E(kin)=44.701 temperature=3.100 | | Etotal =50.773 grad(E)=0.240 E(BOND)=41.522 E(ANGL)=55.482 | | E(DIHE)=19.740 E(IMPR)=8.516 E(VDW )=10.472 E(ELEC)=23.959 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1923.656 E(kin)=6872.149 temperature=476.536 | | Etotal =-8795.805 grad(E)=34.714 E(BOND)=2178.659 E(ANGL)=2000.517 | | E(DIHE)=2287.297 E(IMPR)=241.926 E(VDW )=394.078 E(ELEC)=-15957.138 | | E(HARM)=0.000 E(CDIH)=12.244 E(NCS )=0.000 E(NOE )=46.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.529 E(kin)=48.692 temperature=3.376 | | Etotal =106.378 grad(E)=0.288 E(BOND)=39.572 E(ANGL)=51.934 | | E(DIHE)=18.891 E(IMPR)=15.976 E(VDW )=42.874 E(ELEC)=68.684 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=8.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2139.613 E(kin)=6874.149 temperature=476.675 | | Etotal =-9013.763 grad(E)=34.069 E(BOND)=2212.301 E(ANGL)=1900.786 | | E(DIHE)=2315.991 E(IMPR)=245.176 E(VDW )=375.297 E(ELEC)=-16115.754 | | E(HARM)=0.000 E(CDIH)=17.379 E(NCS )=0.000 E(NOE )=35.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.644 E(kin)=6862.874 temperature=475.893 | | Etotal =-8955.517 grad(E)=34.476 E(BOND)=2154.531 E(ANGL)=1955.725 | | E(DIHE)=2298.376 E(IMPR)=234.502 E(VDW )=400.433 E(ELEC)=-16057.864 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=47.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.569 E(kin)=56.096 temperature=3.890 | | Etotal =64.047 grad(E)=0.268 E(BOND)=35.843 E(ANGL)=35.873 | | E(DIHE)=8.442 E(IMPR)=4.538 E(VDW )=19.405 E(ELEC)=38.585 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=5.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1979.985 E(kin)=6869.057 temperature=476.322 | | Etotal =-8849.043 grad(E)=34.635 E(BOND)=2170.616 E(ANGL)=1985.586 | | E(DIHE)=2290.990 E(IMPR)=239.452 E(VDW )=396.196 E(ELEC)=-15990.713 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=46.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.347 E(kin)=51.465 temperature=3.569 | | Etotal =120.747 grad(E)=0.303 E(BOND)=40.019 E(ANGL)=51.700 | | E(DIHE)=16.998 E(IMPR)=13.758 E(VDW )=36.877 E(ELEC)=76.785 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=7.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2231.551 E(kin)=6891.394 temperature=477.871 | | Etotal =-9122.945 grad(E)=33.979 E(BOND)=2088.973 E(ANGL)=1861.496 | | E(DIHE)=2326.935 E(IMPR)=215.816 E(VDW )=423.462 E(ELEC)=-16100.210 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=50.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.484 E(kin)=6861.467 temperature=475.795 | | Etotal =-9012.952 grad(E)=34.361 E(BOND)=2151.191 E(ANGL)=1927.924 | | E(DIHE)=2302.557 E(IMPR)=229.239 E(VDW )=407.271 E(ELEC)=-16086.298 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=43.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.493 E(kin)=49.450 temperature=3.429 | | Etotal =66.151 grad(E)=0.392 E(BOND)=37.005 E(ANGL)=33.023 | | E(DIHE)=11.951 E(IMPR)=10.540 E(VDW )=16.320 E(ELEC)=41.736 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2022.860 E(kin)=6867.160 temperature=476.190 | | Etotal =-8890.020 grad(E)=34.566 E(BOND)=2165.760 E(ANGL)=1971.171 | | E(DIHE)=2293.882 E(IMPR)=236.899 E(VDW )=398.965 E(ELEC)=-16014.609 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=46.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.303 E(kin)=51.074 temperature=3.542 | | Etotal =130.638 grad(E)=0.348 E(BOND)=40.178 E(ANGL)=53.859 | | E(DIHE)=16.658 E(IMPR)=13.758 E(VDW )=33.310 E(ELEC)=81.058 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=7.124 | | 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] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00740 0.07312 -0.02263 ang. mom. [amu A/ps] : 58391.89342 85718.08761 -8914.09234 kin. ener. [Kcal/mol] : 1.70938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-2583.388 E(kin)=6437.254 temperature=446.379 | | Etotal =-9020.642 grad(E)=33.598 E(BOND)=2052.582 E(ANGL)=1913.864 | | E(DIHE)=2326.935 E(IMPR)=302.142 E(VDW )=423.462 E(ELEC)=-16100.210 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=50.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2930.122 E(kin)=6577.023 temperature=456.071 | | Etotal =-9507.145 grad(E)=32.586 E(BOND)=2011.848 E(ANGL)=1826.658 | | E(DIHE)=2281.814 E(IMPR)=238.149 E(VDW )=384.229 E(ELEC)=-16301.618 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=40.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2745.162 E(kin)=6534.105 temperature=453.095 | | Etotal =-9279.267 grad(E)=33.403 E(BOND)=2077.459 E(ANGL)=1863.124 | | E(DIHE)=2276.139 E(IMPR)=259.260 E(VDW )=403.472 E(ELEC)=-16213.530 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=41.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.071 E(kin)=43.962 temperature=3.048 | | Etotal =126.349 grad(E)=0.332 E(BOND)=36.652 E(ANGL)=35.912 | | E(DIHE)=13.572 E(IMPR)=12.536 E(VDW )=17.130 E(ELEC)=56.891 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3018.919 E(kin)=6561.907 temperature=455.023 | | Etotal =-9580.826 grad(E)=32.455 E(BOND)=2041.878 E(ANGL)=1746.765 | | E(DIHE)=2286.745 E(IMPR)=231.946 E(VDW )=446.832 E(ELEC)=-16380.212 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2969.010 E(kin)=6500.185 temperature=450.743 | | Etotal =-9469.195 grad(E)=33.081 E(BOND)=2049.642 E(ANGL)=1832.035 | | E(DIHE)=2292.897 E(IMPR)=249.238 E(VDW )=426.735 E(ELEC)=-16374.769 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=45.176 | | 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)=30.109 E(kin)=43.291 temperature=3.002 | | Etotal =53.446 grad(E)=0.348 E(BOND)=30.319 E(ANGL)=30.670 | | E(DIHE)=12.112 E(IMPR)=11.386 E(VDW )=22.830 E(ELEC)=45.602 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2857.086 E(kin)=6517.145 temperature=451.919 | | Etotal =-9374.231 grad(E)=33.242 E(BOND)=2063.550 E(ANGL)=1847.580 | | E(DIHE)=2284.518 E(IMPR)=254.249 E(VDW )=415.103 E(ELEC)=-16294.149 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=43.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.247 E(kin)=46.809 temperature=3.246 | | Etotal =135.751 grad(E)=0.376 E(BOND)=36.397 E(ANGL)=36.835 | | E(DIHE)=15.351 E(IMPR)=12.981 E(VDW )=23.294 E(ELEC)=95.695 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=6.406 | | 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 589432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2968.038 E(kin)=6505.729 temperature=451.127 | | Etotal =-9473.767 grad(E)=32.652 E(BOND)=2004.336 E(ANGL)=1825.279 | | E(DIHE)=2275.338 E(IMPR)=255.007 E(VDW )=433.163 E(ELEC)=-16321.096 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=48.036 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2996.418 E(kin)=6482.518 temperature=449.518 | | Etotal =-9478.936 grad(E)=33.022 E(BOND)=2035.243 E(ANGL)=1835.970 | | E(DIHE)=2283.896 E(IMPR)=249.597 E(VDW )=422.484 E(ELEC)=-16356.204 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=39.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.909 E(kin)=28.430 temperature=1.971 | | Etotal =33.983 grad(E)=0.229 E(BOND)=35.223 E(ANGL)=30.886 | | E(DIHE)=5.628 E(IMPR)=9.917 E(VDW )=16.089 E(ELEC)=25.309 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=5.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2903.530 E(kin)=6505.603 temperature=451.119 | | Etotal =-9409.133 grad(E)=33.169 E(BOND)=2054.115 E(ANGL)=1843.710 | | E(DIHE)=2284.311 E(IMPR)=252.698 E(VDW )=417.564 E(ELEC)=-16314.834 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=42.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.168 E(kin)=44.683 temperature=3.098 | | Etotal =122.910 grad(E)=0.350 E(BOND)=38.403 E(ANGL)=35.390 | | E(DIHE)=12.952 E(IMPR)=12.245 E(VDW )=21.451 E(ELEC)=84.701 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=6.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2986.784 E(kin)=6468.507 temperature=448.546 | | Etotal =-9455.291 grad(E)=33.046 E(BOND)=2046.020 E(ANGL)=1832.521 | | E(DIHE)=2297.471 E(IMPR)=256.712 E(VDW )=464.670 E(ELEC)=-16412.157 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=50.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2961.003 E(kin)=6490.895 temperature=450.099 | | Etotal =-9451.898 grad(E)=33.069 E(BOND)=2050.392 E(ANGL)=1825.716 | | E(DIHE)=2292.909 E(IMPR)=264.646 E(VDW )=414.623 E(ELEC)=-16358.195 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=48.595 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.601 E(kin)=39.110 temperature=2.712 | | Etotal =42.812 grad(E)=0.238 E(BOND)=34.405 E(ANGL)=35.196 | | E(DIHE)=13.425 E(IMPR)=8.296 E(VDW )=24.637 E(ELEC)=38.226 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2917.898 E(kin)=6501.926 temperature=450.864 | | Etotal =-9419.824 grad(E)=33.144 E(BOND)=2053.184 E(ANGL)=1839.211 | | E(DIHE)=2286.460 E(IMPR)=255.685 E(VDW )=416.828 E(ELEC)=-16325.674 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=43.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.475 E(kin)=43.822 temperature=3.039 | | Etotal =110.142 grad(E)=0.328 E(BOND)=37.478 E(ANGL)=36.191 | | E(DIHE)=13.592 E(IMPR)=12.507 E(VDW )=22.326 E(ELEC)=78.093 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=7.396 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.09639 0.02822 -0.04707 ang. mom. [amu A/ps] : -168.97815-220715.37504 -2587.46519 kin. ener. [Kcal/mol] : 3.55659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-3170.966 E(kin)=6164.894 temperature=427.493 | | Etotal =-9335.860 grad(E)=32.741 E(BOND)=2010.953 E(ANGL)=1884.334 | | E(DIHE)=2297.471 E(IMPR)=359.396 E(VDW )=464.670 E(ELEC)=-16412.157 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=50.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3596.192 E(kin)=6155.224 temperature=426.822 | | Etotal =-9751.416 grad(E)=32.742 E(BOND)=2038.102 E(ANGL)=1723.652 | | E(DIHE)=2276.195 E(IMPR)=262.258 E(VDW )=428.083 E(ELEC)=-16531.817 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=41.683 | | 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)=-3405.106 E(kin)=6182.689 temperature=428.727 | | Etotal =-9587.795 grad(E)=32.700 E(BOND)=2037.721 E(ANGL)=1785.331 | | E(DIHE)=2290.086 E(IMPR)=292.600 E(VDW )=429.489 E(ELEC)=-16478.300 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=45.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.776 E(kin)=47.953 temperature=3.325 | | Etotal =134.669 grad(E)=0.243 E(BOND)=40.381 E(ANGL)=36.145 | | E(DIHE)=13.312 E(IMPR)=23.931 E(VDW )=16.122 E(ELEC)=42.160 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=10.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3752.138 E(kin)=6078.933 temperature=421.532 | | Etotal =-9831.071 grad(E)=32.239 E(BOND)=2048.164 E(ANGL)=1689.935 | | E(DIHE)=2304.371 E(IMPR)=271.861 E(VDW )=450.229 E(ELEC)=-16639.808 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=33.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3691.869 E(kin)=6145.076 temperature=426.119 | | Etotal =-9836.945 grad(E)=32.293 E(BOND)=1999.355 E(ANGL)=1707.412 | | E(DIHE)=2285.322 E(IMPR)=258.614 E(VDW )=479.796 E(ELEC)=-16621.636 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=43.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.726 E(kin)=40.095 temperature=2.780 | | Etotal =44.874 grad(E)=0.244 E(BOND)=30.492 E(ANGL)=30.450 | | E(DIHE)=13.609 E(IMPR)=8.007 E(VDW )=26.242 E(ELEC)=34.336 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3548.488 E(kin)=6163.883 temperature=427.423 | | Etotal =-9712.370 grad(E)=32.497 E(BOND)=2018.538 E(ANGL)=1746.372 | | E(DIHE)=2287.704 E(IMPR)=275.607 E(VDW )=454.643 E(ELEC)=-16549.968 | | E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=44.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.685 E(kin)=48.034 temperature=3.331 | | Etotal =159.980 grad(E)=0.318 E(BOND)=40.598 E(ANGL)=51.329 | | E(DIHE)=13.671 E(IMPR)=24.641 E(VDW )=33.271 E(ELEC)=81.329 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=8.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3751.282 E(kin)=6220.869 temperature=431.374 | | Etotal =-9972.150 grad(E)=31.918 E(BOND)=1992.582 E(ANGL)=1647.925 | | E(DIHE)=2274.662 E(IMPR)=274.984 E(VDW )=447.293 E(ELEC)=-16661.062 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=43.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.293 E(kin)=6132.105 temperature=425.219 | | Etotal =-9851.398 grad(E)=32.254 E(BOND)=2005.379 E(ANGL)=1723.886 | | E(DIHE)=2285.982 E(IMPR)=270.193 E(VDW )=500.130 E(ELEC)=-16689.696 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=43.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.038 E(kin)=34.806 temperature=2.414 | | Etotal =38.127 grad(E)=0.243 E(BOND)=28.718 E(ANGL)=27.987 | | E(DIHE)=9.578 E(IMPR)=10.191 E(VDW )=38.353 E(ELEC)=41.680 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3605.423 E(kin)=6153.290 temperature=426.688 | | Etotal =-9758.713 grad(E)=32.416 E(BOND)=2014.152 E(ANGL)=1738.877 | | E(DIHE)=2287.130 E(IMPR)=273.802 E(VDW )=469.805 E(ELEC)=-16596.544 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=43.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.935 E(kin)=46.544 temperature=3.228 | | Etotal =147.791 grad(E)=0.316 E(BOND)=37.579 E(ANGL)=46.151 | | E(DIHE)=12.483 E(IMPR)=21.117 E(VDW )=41.086 E(ELEC)=96.578 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=7.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3847.133 E(kin)=6138.606 temperature=425.670 | | Etotal =-9985.739 grad(E)=32.106 E(BOND)=1984.292 E(ANGL)=1659.189 | | E(DIHE)=2289.387 E(IMPR)=255.111 E(VDW )=563.628 E(ELEC)=-16774.390 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=31.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3811.294 E(kin)=6139.082 temperature=425.703 | | Etotal =-9950.376 grad(E)=32.132 E(BOND)=1992.692 E(ANGL)=1700.130 | | E(DIHE)=2286.854 E(IMPR)=262.946 E(VDW )=469.702 E(ELEC)=-16713.016 | | E(HARM)=0.000 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=41.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.550 E(kin)=32.787 temperature=2.274 | | Etotal =34.554 grad(E)=0.172 E(BOND)=28.747 E(ANGL)=34.834 | | E(DIHE)=10.451 E(IMPR)=10.993 E(VDW )=64.709 E(ELEC)=39.309 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=5.528 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3656.891 E(kin)=6149.738 temperature=426.442 | | Etotal =-9806.629 grad(E)=32.345 E(BOND)=2008.787 E(ANGL)=1729.190 | | E(DIHE)=2287.061 E(IMPR)=271.088 E(VDW )=469.779 E(ELEC)=-16625.662 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=43.305 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.954 E(kin)=43.947 temperature=3.047 | | Etotal =153.518 grad(E)=0.312 E(BOND)=36.771 E(ANGL)=46.715 | | E(DIHE)=12.008 E(IMPR)=19.666 E(VDW )=48.093 E(ELEC)=99.626 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.03822 -0.00742 0.02181 ang. mom. [amu A/ps] : 111496.63061 33088.11495 12430.87894 kin. ener. [Kcal/mol] : 0.57557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-4102.660 E(kin)=5769.845 temperature=400.099 | | Etotal =-9872.505 grad(E)=31.850 E(BOND)=1948.509 E(ANGL)=1706.162 | | E(DIHE)=2289.387 E(IMPR)=357.155 E(VDW )=563.628 E(ELEC)=-16774.390 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=31.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4474.373 E(kin)=5788.137 temperature=401.367 | | Etotal =-10262.510 grad(E)=31.502 E(BOND)=1934.596 E(ANGL)=1588.514 | | E(DIHE)=2273.536 E(IMPR)=262.431 E(VDW )=514.122 E(ELEC)=-16885.572 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=42.345 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4306.240 E(kin)=5814.925 temperature=403.225 | | Etotal =-10121.165 grad(E)=31.658 E(BOND)=1949.620 E(ANGL)=1641.008 | | E(DIHE)=2272.836 E(IMPR)=300.920 E(VDW )=528.577 E(ELEC)=-16866.142 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=41.780 | | 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)=130.867 E(kin)=32.451 temperature=2.250 | | Etotal =125.686 grad(E)=0.205 E(BOND)=25.446 E(ANGL)=30.674 | | E(DIHE)=8.581 E(IMPR)=21.020 E(VDW )=40.858 E(ELEC)=47.053 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=4.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4534.710 E(kin)=5780.091 temperature=400.809 | | Etotal =-10314.801 grad(E)=31.417 E(BOND)=1933.282 E(ANGL)=1589.785 | | E(DIHE)=2291.416 E(IMPR)=268.520 E(VDW )=518.460 E(ELEC)=-16971.885 | | E(HARM)=0.000 E(CDIH)=10.194 E(NCS )=0.000 E(NOE )=45.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4517.017 E(kin)=5775.219 temperature=400.472 | | Etotal =-10292.237 grad(E)=31.413 E(BOND)=1927.067 E(ANGL)=1610.594 | | E(DIHE)=2269.904 E(IMPR)=261.031 E(VDW )=508.093 E(ELEC)=-16920.126 | | E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=41.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.506 E(kin)=26.092 temperature=1.809 | | Etotal =29.233 grad(E)=0.183 E(BOND)=26.086 E(ANGL)=20.823 | | E(DIHE)=10.003 E(IMPR)=10.286 E(VDW )=13.028 E(ELEC)=40.501 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4411.629 E(kin)=5795.072 temperature=401.848 | | Etotal =-10206.701 grad(E)=31.536 E(BOND)=1938.343 E(ANGL)=1625.801 | | E(DIHE)=2271.370 E(IMPR)=280.975 E(VDW )=518.335 E(ELEC)=-16893.134 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=41.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.925 E(kin)=35.511 temperature=2.462 | | Etotal =125.069 grad(E)=0.230 E(BOND)=28.127 E(ANGL)=30.307 | | E(DIHE)=9.433 E(IMPR)=25.915 E(VDW )=32.007 E(ELEC)=51.534 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4648.164 E(kin)=5742.577 temperature=398.208 | | Etotal =-10390.741 grad(E)=31.142 E(BOND)=1903.674 E(ANGL)=1602.414 | | E(DIHE)=2268.476 E(IMPR)=288.757 E(VDW )=531.597 E(ELEC)=-17028.443 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=36.573 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4615.223 E(kin)=5781.121 temperature=400.881 | | Etotal =-10396.344 grad(E)=31.244 E(BOND)=1910.979 E(ANGL)=1614.885 | | E(DIHE)=2266.269 E(IMPR)=275.762 E(VDW )=522.244 E(ELEC)=-17040.910 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=45.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.208 E(kin)=36.558 temperature=2.535 | | Etotal =51.723 grad(E)=0.197 E(BOND)=29.513 E(ANGL)=32.419 | | E(DIHE)=14.193 E(IMPR)=7.474 E(VDW )=17.259 E(ELEC)=35.021 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4479.494 E(kin)=5790.422 temperature=401.526 | | Etotal =-10269.915 grad(E)=31.438 E(BOND)=1929.222 E(ANGL)=1622.162 | | E(DIHE)=2269.670 E(IMPR)=279.238 E(VDW )=519.638 E(ELEC)=-16942.393 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=43.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.401 E(kin)=36.461 temperature=2.528 | | Etotal =138.968 grad(E)=0.259 E(BOND)=31.371 E(ANGL)=31.451 | | E(DIHE)=11.500 E(IMPR)=21.735 E(VDW )=28.030 E(ELEC)=83.858 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4720.022 E(kin)=5793.387 temperature=401.731 | | Etotal =-10513.409 grad(E)=30.973 E(BOND)=1855.534 E(ANGL)=1617.623 | | E(DIHE)=2269.698 E(IMPR)=278.413 E(VDW )=529.989 E(ELEC)=-17113.103 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=43.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4668.746 E(kin)=5778.937 temperature=400.729 | | Etotal =-10447.683 grad(E)=31.204 E(BOND)=1906.387 E(ANGL)=1586.709 | | E(DIHE)=2279.831 E(IMPR)=281.362 E(VDW )=537.738 E(ELEC)=-17089.399 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=41.601 | | 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)=28.887 E(kin)=31.151 temperature=2.160 | | Etotal =43.771 grad(E)=0.196 E(BOND)=33.506 E(ANGL)=32.232 | | E(DIHE)=8.974 E(IMPR)=7.307 E(VDW )=16.356 E(ELEC)=37.836 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4526.807 E(kin)=5787.550 temperature=401.327 | | Etotal =-10314.357 grad(E)=31.380 E(BOND)=1923.513 E(ANGL)=1613.299 | | E(DIHE)=2272.210 E(IMPR)=279.769 E(VDW )=524.163 E(ELEC)=-16979.144 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=42.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.025 E(kin)=35.558 temperature=2.466 | | Etotal =144.528 grad(E)=0.265 E(BOND)=33.415 E(ANGL)=35.175 | | E(DIHE)=11.777 E(IMPR)=19.196 E(VDW )=26.787 E(ELEC)=98.407 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=5.851 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.05016 0.06453 0.02262 ang. mom. [amu A/ps] : 128868.45068-100537.13643-197444.57884 kin. ener. [Kcal/mol] : 2.07903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-4920.655 E(kin)=5467.311 temperature=379.120 | | Etotal =-10387.966 grad(E)=30.819 E(BOND)=1823.828 E(ANGL)=1663.407 | | E(DIHE)=2269.698 E(IMPR)=389.778 E(VDW )=529.989 E(ELEC)=-17113.103 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=43.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5280.013 E(kin)=5432.422 temperature=376.701 | | Etotal =-10712.434 grad(E)=29.941 E(BOND)=1816.452 E(ANGL)=1490.525 | | E(DIHE)=2295.962 E(IMPR)=277.110 E(VDW )=582.130 E(ELEC)=-17224.906 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=44.401 | | 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)=-5172.704 E(kin)=5450.678 temperature=377.967 | | Etotal =-10623.382 grad(E)=30.489 E(BOND)=1843.448 E(ANGL)=1565.546 | | E(DIHE)=2281.954 E(IMPR)=309.945 E(VDW )=560.023 E(ELEC)=-17232.857 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=41.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.740 E(kin)=45.215 temperature=3.135 | | Etotal =79.780 grad(E)=0.325 E(BOND)=31.867 E(ANGL)=35.953 | | E(DIHE)=8.739 E(IMPR)=30.246 E(VDW )=26.812 E(ELEC)=50.264 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5405.128 E(kin)=5449.568 temperature=377.890 | | Etotal =-10854.696 grad(E)=29.578 E(BOND)=1776.791 E(ANGL)=1509.858 | | E(DIHE)=2276.167 E(IMPR)=260.912 E(VDW )=535.430 E(ELEC)=-17259.896 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=35.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5316.568 E(kin)=5423.393 temperature=376.075 | | Etotal =-10739.961 grad(E)=30.304 E(BOND)=1822.524 E(ANGL)=1528.951 | | E(DIHE)=2275.902 E(IMPR)=274.143 E(VDW )=526.808 E(ELEC)=-17223.353 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=46.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.771 E(kin)=36.775 temperature=2.550 | | Etotal =64.619 grad(E)=0.401 E(BOND)=35.543 E(ANGL)=31.368 | | E(DIHE)=11.374 E(IMPR)=15.442 E(VDW )=27.275 E(ELEC)=40.882 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5244.636 E(kin)=5437.035 temperature=377.021 | | Etotal =-10681.672 grad(E)=30.397 E(BOND)=1832.986 E(ANGL)=1547.248 | | E(DIHE)=2278.928 E(IMPR)=292.044 E(VDW )=543.416 E(ELEC)=-17228.105 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=44.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.684 E(kin)=43.411 temperature=3.010 | | Etotal =93.102 grad(E)=0.376 E(BOND)=35.339 E(ANGL)=38.381 | | E(DIHE)=10.584 E(IMPR)=29.951 E(VDW )=31.737 E(ELEC)=46.060 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=6.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5383.050 E(kin)=5479.274 temperature=379.950 | | Etotal =-10862.324 grad(E)=29.822 E(BOND)=1789.977 E(ANGL)=1504.464 | | E(DIHE)=2253.976 E(IMPR)=258.707 E(VDW )=531.552 E(ELEC)=-17252.298 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=43.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5402.746 E(kin)=5406.206 temperature=374.883 | | Etotal =-10808.952 grad(E)=30.181 E(BOND)=1824.252 E(ANGL)=1527.835 | | E(DIHE)=2271.164 E(IMPR)=272.635 E(VDW )=528.235 E(ELEC)=-17283.161 | | E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=39.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.708 E(kin)=42.003 temperature=2.913 | | Etotal =53.404 grad(E)=0.348 E(BOND)=34.517 E(ANGL)=32.154 | | E(DIHE)=6.104 E(IMPR)=11.381 E(VDW )=22.240 E(ELEC)=36.004 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5297.340 E(kin)=5426.759 temperature=376.308 | | Etotal =-10724.098 grad(E)=30.325 E(BOND)=1830.074 E(ANGL)=1540.777 | | E(DIHE)=2276.340 E(IMPR)=285.574 E(VDW )=538.355 E(ELEC)=-17246.457 | | E(HARM)=0.000 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=42.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.608 E(kin)=45.339 temperature=3.144 | | Etotal =101.633 grad(E)=0.381 E(BOND)=35.308 E(ANGL)=37.556 | | E(DIHE)=10.025 E(IMPR)=26.925 E(VDW )=29.792 E(ELEC)=50.200 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5512.241 E(kin)=5417.375 temperature=375.658 | | Etotal =-10929.616 grad(E)=29.944 E(BOND)=1752.993 E(ANGL)=1548.418 | | E(DIHE)=2262.447 E(IMPR)=270.251 E(VDW )=578.050 E(ELEC)=-17382.789 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=34.792 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5451.872 E(kin)=5423.099 temperature=376.055 | | Etotal =-10874.971 grad(E)=30.132 E(BOND)=1822.026 E(ANGL)=1521.970 | | E(DIHE)=2250.228 E(IMPR)=284.869 E(VDW )=563.248 E(ELEC)=-17372.002 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=44.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.183 E(kin)=47.024 temperature=3.261 | | Etotal =80.241 grad(E)=0.290 E(BOND)=33.326 E(ANGL)=36.220 | | E(DIHE)=7.511 E(IMPR)=10.978 E(VDW )=39.365 E(ELEC)=46.542 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5335.973 E(kin)=5425.844 temperature=376.245 | | Etotal =-10761.817 grad(E)=30.276 E(BOND)=1828.062 E(ANGL)=1536.075 | | E(DIHE)=2269.812 E(IMPR)=285.398 E(VDW )=544.579 E(ELEC)=-17277.843 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=42.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.680 E(kin)=45.794 temperature=3.175 | | Etotal =116.725 grad(E)=0.370 E(BOND)=34.997 E(ANGL)=38.107 | | E(DIHE)=14.742 E(IMPR)=23.957 E(VDW )=34.194 E(ELEC)=73.395 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.02943 0.02675 -0.06804 ang. mom. [amu A/ps] : 4427.68351 -18660.63724 -43283.55738 kin. ener. [Kcal/mol] : 1.79567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-5817.647 E(kin)=4987.011 temperature=345.815 | | Etotal =-10804.657 grad(E)=29.863 E(BOND)=1722.945 E(ANGL)=1595.324 | | E(DIHE)=2262.447 E(IMPR)=378.351 E(VDW )=578.050 E(ELEC)=-17382.789 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=34.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6183.132 E(kin)=5093.592 temperature=353.205 | | Etotal =-11276.723 grad(E)=28.616 E(BOND)=1674.484 E(ANGL)=1397.982 | | E(DIHE)=2242.628 E(IMPR)=288.150 E(VDW )=507.925 E(ELEC)=-17443.273 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=43.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6015.027 E(kin)=5094.398 temperature=353.261 | | Etotal =-11109.426 grad(E)=29.036 E(BOND)=1728.771 E(ANGL)=1448.631 | | E(DIHE)=2256.473 E(IMPR)=300.334 E(VDW )=530.299 E(ELEC)=-17429.828 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=44.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.153 E(kin)=48.695 temperature=3.377 | | Etotal =117.068 grad(E)=0.529 E(BOND)=35.512 E(ANGL)=44.211 | | E(DIHE)=10.611 E(IMPR)=26.274 E(VDW )=28.909 E(ELEC)=22.010 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=5.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6325.530 E(kin)=5074.047 temperature=351.850 | | Etotal =-11399.577 grad(E)=28.121 E(BOND)=1685.420 E(ANGL)=1380.936 | | E(DIHE)=2280.901 E(IMPR)=248.512 E(VDW )=641.178 E(ELEC)=-17679.545 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=36.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6272.038 E(kin)=5063.073 temperature=351.089 | | Etotal =-11335.111 grad(E)=28.693 E(BOND)=1703.011 E(ANGL)=1412.003 | | E(DIHE)=2268.198 E(IMPR)=277.798 E(VDW )=626.221 E(ELEC)=-17672.610 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=39.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.844 E(kin)=36.752 temperature=2.548 | | Etotal =57.101 grad(E)=0.460 E(BOND)=36.134 E(ANGL)=38.693 | | E(DIHE)=9.792 E(IMPR)=13.605 E(VDW )=40.959 E(ELEC)=73.622 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6143.533 E(kin)=5078.736 temperature=352.175 | | Etotal =-11222.268 grad(E)=28.864 E(BOND)=1715.891 E(ANGL)=1430.317 | | E(DIHE)=2262.335 E(IMPR)=289.066 E(VDW )=578.260 E(ELEC)=-17551.219 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=41.745 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.960 E(kin)=45.894 temperature=3.182 | | Etotal =145.658 grad(E)=0.525 E(BOND)=38.069 E(ANGL)=45.401 | | E(DIHE)=11.773 E(IMPR)=23.763 E(VDW )=59.640 E(ELEC)=132.997 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=5.947 | | 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 609039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6463.789 E(kin)=5031.400 temperature=348.893 | | Etotal =-11495.190 grad(E)=28.082 E(BOND)=1624.573 E(ANGL)=1407.025 | | E(DIHE)=2265.948 E(IMPR)=276.303 E(VDW )=762.230 E(ELEC)=-17879.143 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=39.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6402.830 E(kin)=5062.937 temperature=351.080 | | Etotal =-11465.767 grad(E)=28.523 E(BOND)=1695.351 E(ANGL)=1407.732 | | E(DIHE)=2266.353 E(IMPR)=264.180 E(VDW )=699.113 E(ELEC)=-17850.573 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=44.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.969 E(kin)=41.297 temperature=2.864 | | Etotal =62.690 grad(E)=0.398 E(BOND)=32.656 E(ANGL)=32.926 | | E(DIHE)=6.489 E(IMPR)=13.243 E(VDW )=25.777 E(ELEC)=51.898 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6229.965 E(kin)=5073.469 temperature=351.810 | | Etotal =-11303.434 grad(E)=28.751 E(BOND)=1709.045 E(ANGL)=1422.788 | | E(DIHE)=2263.675 E(IMPR)=280.771 E(VDW )=618.544 E(ELEC)=-17651.003 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=42.540 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.663 E(kin)=45.035 temperature=3.123 | | Etotal =169.204 grad(E)=0.512 E(BOND)=37.622 E(ANGL)=42.999 | | E(DIHE)=10.489 E(IMPR)=23.928 E(VDW )=76.410 E(ELEC)=180.565 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6445.182 E(kin)=5051.678 temperature=350.299 | | Etotal =-11496.860 grad(E)=28.406 E(BOND)=1601.795 E(ANGL)=1396.134 | | E(DIHE)=2280.830 E(IMPR)=262.774 E(VDW )=716.657 E(ELEC)=-17799.901 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=37.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6413.763 E(kin)=5046.867 temperature=349.965 | | Etotal =-11460.630 grad(E)=28.498 E(BOND)=1697.088 E(ANGL)=1408.780 | | E(DIHE)=2277.068 E(IMPR)=269.180 E(VDW )=784.917 E(ELEC)=-17950.080 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=43.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.941 E(kin)=38.768 temperature=2.688 | | Etotal =46.105 grad(E)=0.408 E(BOND)=31.903 E(ANGL)=33.781 | | E(DIHE)=10.918 E(IMPR)=9.980 E(VDW )=26.441 E(ELEC)=50.087 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6275.914 E(kin)=5066.819 temperature=351.349 | | Etotal =-11342.733 grad(E)=28.687 E(BOND)=1706.055 E(ANGL)=1419.286 | | E(DIHE)=2267.023 E(IMPR)=277.873 E(VDW )=660.137 E(ELEC)=-17725.772 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=42.747 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.478 E(kin)=45.050 temperature=3.124 | | Etotal =163.209 grad(E)=0.500 E(BOND)=36.645 E(ANGL)=41.337 | | E(DIHE)=12.081 E(IMPR)=21.897 E(VDW )=98.710 E(ELEC)=204.576 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=5.505 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.01831 -0.03955 -0.01710 ang. mom. [amu A/ps] :-174223.70721 -88173.49238 47210.94875 kin. ener. [Kcal/mol] : 0.63369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-6691.894 E(kin)=4682.618 temperature=324.707 | | Etotal =-11374.512 grad(E)=28.430 E(BOND)=1577.103 E(ANGL)=1438.065 | | E(DIHE)=2280.830 E(IMPR)=367.884 E(VDW )=716.657 E(ELEC)=-17799.901 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=37.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7068.490 E(kin)=4663.445 temperature=323.378 | | Etotal =-11731.935 grad(E)=28.052 E(BOND)=1644.140 E(ANGL)=1371.233 | | E(DIHE)=2272.684 E(IMPR)=270.885 E(VDW )=737.885 E(ELEC)=-18084.936 | | E(HARM)=0.000 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=44.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6909.561 E(kin)=4732.837 temperature=328.190 | | Etotal =-11642.397 grad(E)=27.991 E(BOND)=1652.867 E(ANGL)=1365.225 | | E(DIHE)=2268.426 E(IMPR)=267.383 E(VDW )=753.736 E(ELEC)=-17999.237 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=40.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.983 E(kin)=47.043 temperature=3.262 | | Etotal =109.683 grad(E)=0.259 E(BOND)=46.203 E(ANGL)=25.032 | | E(DIHE)=5.684 E(IMPR)=23.433 E(VDW )=18.710 E(ELEC)=78.197 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7156.657 E(kin)=4713.229 temperature=326.830 | | Etotal =-11869.886 grad(E)=27.319 E(BOND)=1605.252 E(ANGL)=1356.259 | | E(DIHE)=2264.746 E(IMPR)=244.791 E(VDW )=691.976 E(ELEC)=-18079.846 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=42.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7125.895 E(kin)=4697.875 temperature=325.765 | | Etotal =-11823.770 grad(E)=27.712 E(BOND)=1624.595 E(ANGL)=1323.917 | | E(DIHE)=2262.792 E(IMPR)=265.435 E(VDW )=688.777 E(ELEC)=-18042.809 | | E(HARM)=0.000 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=46.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.450 E(kin)=31.131 temperature=2.159 | | Etotal =31.733 grad(E)=0.257 E(BOND)=33.666 E(ANGL)=28.768 | | E(DIHE)=6.445 E(IMPR)=10.242 E(VDW )=15.784 E(ELEC)=34.962 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=5.174 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7017.728 E(kin)=4715.356 temperature=326.977 | | Etotal =-11733.084 grad(E)=27.851 E(BOND)=1638.731 E(ANGL)=1344.571 | | E(DIHE)=2265.609 E(IMPR)=266.409 E(VDW )=721.256 E(ELEC)=-18021.023 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=43.699 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.014 E(kin)=43.551 temperature=3.020 | | Etotal =121.419 grad(E)=0.293 E(BOND)=42.824 E(ANGL)=33.966 | | E(DIHE)=6.698 E(IMPR)=18.110 E(VDW )=36.804 E(ELEC)=64.368 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7200.197 E(kin)=4743.447 temperature=328.925 | | Etotal =-11943.644 grad(E)=27.715 E(BOND)=1623.174 E(ANGL)=1301.269 | | E(DIHE)=2251.631 E(IMPR)=268.329 E(VDW )=784.475 E(ELEC)=-18222.383 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=39.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7161.815 E(kin)=4694.080 temperature=325.502 | | Etotal =-11855.894 grad(E)=27.678 E(BOND)=1624.773 E(ANGL)=1316.438 | | E(DIHE)=2260.930 E(IMPR)=259.694 E(VDW )=720.693 E(ELEC)=-18089.988 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=44.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.426 E(kin)=36.020 temperature=2.498 | | Etotal =42.672 grad(E)=0.215 E(BOND)=32.794 E(ANGL)=28.273 | | E(DIHE)=8.399 E(IMPR)=8.461 E(VDW )=34.305 E(ELEC)=60.186 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=4.143 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7065.757 E(kin)=4708.264 temperature=326.486 | | Etotal =-11774.021 grad(E)=27.794 E(BOND)=1634.078 E(ANGL)=1335.193 | | E(DIHE)=2264.049 E(IMPR)=264.171 E(VDW )=721.069 E(ELEC)=-18044.011 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=44.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.407 E(kin)=42.397 temperature=2.940 | | Etotal =117.418 grad(E)=0.282 E(BOND)=40.303 E(ANGL)=34.806 | | E(DIHE)=7.634 E(IMPR)=15.891 E(VDW )=35.991 E(ELEC)=70.898 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7177.750 E(kin)=4691.455 temperature=325.320 | | Etotal =-11869.205 grad(E)=27.902 E(BOND)=1609.305 E(ANGL)=1352.076 | | E(DIHE)=2271.411 E(IMPR)=242.553 E(VDW )=751.256 E(ELEC)=-18152.826 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=50.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7231.410 E(kin)=4683.359 temperature=324.759 | | Etotal =-11914.770 grad(E)=27.585 E(BOND)=1613.232 E(ANGL)=1314.290 | | E(DIHE)=2259.662 E(IMPR)=254.634 E(VDW )=762.605 E(ELEC)=-18168.914 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=42.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.267 E(kin)=39.976 temperature=2.772 | | Etotal =52.631 grad(E)=0.192 E(BOND)=28.093 E(ANGL)=30.217 | | E(DIHE)=7.564 E(IMPR)=11.441 E(VDW )=18.073 E(ELEC)=37.350 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=9.462 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7107.170 E(kin)=4702.038 temperature=326.054 | | Etotal =-11809.208 grad(E)=27.742 E(BOND)=1628.867 E(ANGL)=1329.967 | | E(DIHE)=2262.953 E(IMPR)=261.787 E(VDW )=731.453 E(ELEC)=-18075.237 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=43.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.738 E(kin)=43.174 temperature=2.994 | | Etotal =121.438 grad(E)=0.277 E(BOND)=38.692 E(ANGL)=34.911 | | E(DIHE)=7.850 E(IMPR)=15.465 E(VDW )=37.103 E(ELEC)=83.927 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=6.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00209 0.01412 -0.03652 ang. mom. [amu A/ps] : 32885.67206 169515.00466 -42743.06007 kin. ener. [Kcal/mol] : 0.44441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-7391.941 E(kin)=4366.893 temperature=302.814 | | Etotal =-11758.834 grad(E)=27.940 E(BOND)=1582.162 E(ANGL)=1395.140 | | E(DIHE)=2271.411 E(IMPR)=337.004 E(VDW )=751.256 E(ELEC)=-18152.826 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=50.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7900.705 E(kin)=4371.257 temperature=303.117 | | Etotal =-12271.962 grad(E)=26.877 E(BOND)=1570.173 E(ANGL)=1224.433 | | E(DIHE)=2279.956 E(IMPR)=244.237 E(VDW )=694.960 E(ELEC)=-18332.425 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=40.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7686.630 E(kin)=4389.012 temperature=304.348 | | Etotal =-12075.643 grad(E)=27.274 E(BOND)=1586.574 E(ANGL)=1301.817 | | E(DIHE)=2274.997 E(IMPR)=258.135 E(VDW )=735.009 E(ELEC)=-18283.860 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=44.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.726 E(kin)=30.851 temperature=2.139 | | Etotal =132.749 grad(E)=0.285 E(BOND)=27.556 E(ANGL)=44.965 | | E(DIHE)=8.623 E(IMPR)=24.809 E(VDW )=15.712 E(ELEC)=55.908 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=4.967 | | 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 619719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8074.550 E(kin)=4285.655 temperature=297.181 | | Etotal =-12360.206 grad(E)=26.891 E(BOND)=1570.366 E(ANGL)=1264.718 | | E(DIHE)=2266.243 E(IMPR)=233.198 E(VDW )=845.862 E(ELEC)=-18598.436 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=50.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8012.469 E(kin)=4345.491 temperature=301.330 | | Etotal =-12357.960 grad(E)=26.816 E(BOND)=1544.747 E(ANGL)=1244.464 | | E(DIHE)=2265.590 E(IMPR)=242.524 E(VDW )=752.663 E(ELEC)=-18459.992 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=44.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.610 E(kin)=24.087 temperature=1.670 | | Etotal =47.912 grad(E)=0.174 E(BOND)=27.958 E(ANGL)=22.394 | | E(DIHE)=7.667 E(IMPR)=9.072 E(VDW )=53.859 E(ELEC)=83.649 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7849.550 E(kin)=4367.252 temperature=302.839 | | Etotal =-12216.802 grad(E)=27.045 E(BOND)=1565.661 E(ANGL)=1273.140 | | E(DIHE)=2270.294 E(IMPR)=250.329 E(VDW )=743.836 E(ELEC)=-18371.926 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=44.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.074 E(kin)=35.207 temperature=2.441 | | Etotal =172.872 grad(E)=0.329 E(BOND)=34.755 E(ANGL)=45.651 | | E(DIHE)=9.418 E(IMPR)=20.244 E(VDW )=40.642 E(ELEC)=113.213 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8156.159 E(kin)=4312.597 temperature=299.049 | | Etotal =-12468.756 grad(E)=26.396 E(BOND)=1546.579 E(ANGL)=1216.044 | | E(DIHE)=2272.877 E(IMPR)=236.774 E(VDW )=863.024 E(ELEC)=-18660.530 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=46.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8120.255 E(kin)=4335.983 temperature=300.671 | | Etotal =-12456.239 grad(E)=26.617 E(BOND)=1545.399 E(ANGL)=1236.271 | | E(DIHE)=2264.337 E(IMPR)=242.882 E(VDW )=843.285 E(ELEC)=-18639.656 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=43.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.080 E(kin)=32.542 temperature=2.257 | | Etotal =53.278 grad(E)=0.237 E(BOND)=21.767 E(ANGL)=27.445 | | E(DIHE)=5.654 E(IMPR)=9.196 E(VDW )=11.949 E(ELEC)=33.360 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7939.785 E(kin)=4356.829 temperature=302.116 | | Etotal =-12296.614 grad(E)=26.902 E(BOND)=1558.907 E(ANGL)=1260.851 | | E(DIHE)=2268.308 E(IMPR)=247.847 E(VDW )=776.986 E(ELEC)=-18461.169 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=43.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.161 E(kin)=37.371 temperature=2.591 | | Etotal =183.329 grad(E)=0.363 E(BOND)=32.472 E(ANGL)=44.074 | | E(DIHE)=8.813 E(IMPR)=17.712 E(VDW )=57.849 E(ELEC)=157.621 | | E(HARM)=0.000 E(CDIH)=2.377 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 622785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8245.693 E(kin)=4323.757 temperature=299.823 | | Etotal =-12569.450 grad(E)=26.388 E(BOND)=1570.748 E(ANGL)=1224.805 | | E(DIHE)=2255.271 E(IMPR)=232.285 E(VDW )=860.426 E(ELEC)=-18756.619 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=32.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8178.552 E(kin)=4338.427 temperature=300.840 | | Etotal =-12516.979 grad(E)=26.510 E(BOND)=1528.734 E(ANGL)=1227.899 | | E(DIHE)=2258.881 E(IMPR)=240.567 E(VDW )=862.106 E(ELEC)=-18685.549 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=42.766 | | 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)=42.189 E(kin)=22.679 temperature=1.573 | | Etotal =50.934 grad(E)=0.184 E(BOND)=23.988 E(ANGL)=26.309 | | E(DIHE)=6.032 E(IMPR)=13.659 E(VDW )=9.618 E(ELEC)=44.537 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7999.477 E(kin)=4352.228 temperature=301.797 | | Etotal =-12351.705 grad(E)=26.804 E(BOND)=1551.364 E(ANGL)=1252.613 | | E(DIHE)=2265.951 E(IMPR)=246.027 E(VDW )=798.266 E(ELEC)=-18517.264 | | E(HARM)=0.000 E(CDIH)=7.655 E(NCS )=0.000 E(NOE )=43.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.137 E(kin)=35.207 temperature=2.441 | | Etotal =186.978 grad(E)=0.369 E(BOND)=33.247 E(ANGL)=42.819 | | E(DIHE)=9.166 E(IMPR)=17.084 E(VDW )=62.383 E(ELEC)=169.024 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00061 0.07634 0.03243 ang. mom. [amu A/ps] : 4523.54550 103657.42773 -82483.91895 kin. ener. [Kcal/mol] : 1.98893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-8511.855 E(kin)=3970.700 temperature=275.341 | | Etotal =-12482.555 grad(E)=26.552 E(BOND)=1546.172 E(ANGL)=1265.606 | | E(DIHE)=2255.271 E(IMPR)=302.954 E(VDW )=860.426 E(ELEC)=-18756.619 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=32.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8826.549 E(kin)=4028.004 temperature=279.314 | | Etotal =-12854.553 grad(E)=25.269 E(BOND)=1480.336 E(ANGL)=1130.640 | | E(DIHE)=2253.909 E(IMPR)=256.933 E(VDW )=802.319 E(ELEC)=-18833.322 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=45.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8686.794 E(kin)=4004.960 temperature=277.716 | | Etotal =-12691.754 grad(E)=26.012 E(BOND)=1514.130 E(ANGL)=1163.374 | | E(DIHE)=2247.913 E(IMPR)=244.846 E(VDW )=813.896 E(ELEC)=-18728.064 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=43.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.359 E(kin)=34.177 temperature=2.370 | | Etotal =93.161 grad(E)=0.309 E(BOND)=32.991 E(ANGL)=34.965 | | E(DIHE)=5.533 E(IMPR)=15.564 E(VDW )=27.437 E(ELEC)=49.319 | | E(HARM)=0.000 E(CDIH)=1.832 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 | ------------------------------------------------------------------------------- NBONDS: found 624666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8914.135 E(kin)=3985.136 temperature=276.342 | | Etotal =-12899.271 grad(E)=25.479 E(BOND)=1533.946 E(ANGL)=1081.460 | | E(DIHE)=2265.951 E(IMPR)=228.715 E(VDW )=860.398 E(ELEC)=-18915.714 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=38.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8874.824 E(kin)=3976.092 temperature=275.715 | | Etotal =-12850.916 grad(E)=25.686 E(BOND)=1504.259 E(ANGL)=1127.074 | | E(DIHE)=2259.439 E(IMPR)=241.132 E(VDW )=828.403 E(ELEC)=-18859.923 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=43.114 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.473 E(kin)=25.272 temperature=1.752 | | Etotal =33.539 grad(E)=0.228 E(BOND)=20.017 E(ANGL)=22.434 | | E(DIHE)=5.984 E(IMPR)=12.971 E(VDW )=24.769 E(ELEC)=30.546 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8780.809 E(kin)=3990.526 temperature=276.715 | | Etotal =-12771.335 grad(E)=25.849 E(BOND)=1509.194 E(ANGL)=1145.224 | | E(DIHE)=2253.676 E(IMPR)=242.989 E(VDW )=821.150 E(ELEC)=-18793.994 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=43.412 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.880 E(kin)=33.342 temperature=2.312 | | Etotal =105.995 grad(E)=0.317 E(BOND)=27.729 E(ANGL)=34.531 | | E(DIHE)=8.150 E(IMPR)=14.446 E(VDW )=27.125 E(ELEC)=77.649 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9030.651 E(kin)=3966.848 temperature=275.074 | | Etotal =-12997.499 grad(E)=25.215 E(BOND)=1500.427 E(ANGL)=1030.490 | | E(DIHE)=2252.035 E(IMPR)=232.153 E(VDW )=856.562 E(ELEC)=-18915.303 | | E(HARM)=0.000 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=37.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8986.635 E(kin)=3978.961 temperature=275.914 | | Etotal =-12965.596 grad(E)=25.510 E(BOND)=1482.054 E(ANGL)=1105.365 | | E(DIHE)=2258.403 E(IMPR)=235.013 E(VDW )=847.985 E(ELEC)=-18942.694 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=41.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.774 E(kin)=32.237 temperature=2.235 | | Etotal =49.081 grad(E)=0.313 E(BOND)=28.742 E(ANGL)=28.993 | | E(DIHE)=5.814 E(IMPR)=13.038 E(VDW )=30.085 E(ELEC)=27.291 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8849.417 E(kin)=3986.671 temperature=276.448 | | Etotal =-12836.089 grad(E)=25.736 E(BOND)=1500.147 E(ANGL)=1131.938 | | E(DIHE)=2255.252 E(IMPR)=240.330 E(VDW )=830.095 E(ELEC)=-18843.560 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=42.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.421 E(kin)=33.425 temperature=2.318 | | Etotal =129.147 grad(E)=0.354 E(BOND)=30.849 E(ANGL)=37.791 | | E(DIHE)=7.779 E(IMPR)=14.489 E(VDW )=30.858 E(ELEC)=95.821 | | E(HARM)=0.000 E(CDIH)=2.070 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 | ------------------------------------------------------------------------------- NBONDS: found 627959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9042.291 E(kin)=4008.116 temperature=277.935 | | Etotal =-13050.407 grad(E)=25.557 E(BOND)=1492.337 E(ANGL)=1087.521 | | E(DIHE)=2273.465 E(IMPR)=219.725 E(VDW )=921.902 E(ELEC)=-19095.926 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=44.710 | | 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)=-9033.047 E(kin)=3969.363 temperature=275.248 | | Etotal =-13002.410 grad(E)=25.422 E(BOND)=1489.057 E(ANGL)=1100.269 | | E(DIHE)=2255.381 E(IMPR)=224.541 E(VDW )=908.530 E(ELEC)=-19028.250 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=41.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.050 E(kin)=25.195 temperature=1.747 | | Etotal =27.606 grad(E)=0.300 E(BOND)=19.357 E(ANGL)=23.353 | | E(DIHE)=10.301 E(IMPR)=9.338 E(VDW )=24.615 E(ELEC)=50.343 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8895.325 E(kin)=3982.344 temperature=276.148 | | Etotal =-12877.669 grad(E)=25.657 E(BOND)=1497.375 E(ANGL)=1124.021 | | E(DIHE)=2255.284 E(IMPR)=236.383 E(VDW )=849.704 E(ELEC)=-18889.733 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.921 E(kin)=32.447 temperature=2.250 | | Etotal =133.741 grad(E)=0.367 E(BOND)=28.818 E(ANGL)=37.356 | | E(DIHE)=8.480 E(IMPR)=15.033 E(VDW )=44.935 E(ELEC)=117.964 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00730 -0.00167 0.00506 ang. mom. [amu A/ps] : 277248.91137 133672.69743 49982.24113 kin. ener. [Kcal/mol] : 0.02360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-9375.792 E(kin)=3600.795 temperature=249.690 | | Etotal =-12976.587 grad(E)=25.824 E(BOND)=1469.149 E(ANGL)=1122.717 | | E(DIHE)=2273.465 E(IMPR)=281.536 E(VDW )=921.902 E(ELEC)=-19095.926 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=44.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9768.807 E(kin)=3628.700 temperature=251.625 | | Etotal =-13397.506 grad(E)=24.694 E(BOND)=1432.567 E(ANGL)=1010.927 | | E(DIHE)=2255.072 E(IMPR)=230.787 E(VDW )=915.258 E(ELEC)=-19292.293 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=44.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9606.671 E(kin)=3653.891 temperature=253.372 | | Etotal =-13260.562 grad(E)=24.871 E(BOND)=1443.153 E(ANGL)=1065.323 | | E(DIHE)=2258.638 E(IMPR)=223.447 E(VDW )=902.543 E(ELEC)=-19202.104 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=43.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.774 E(kin)=28.081 temperature=1.947 | | Etotal =109.356 grad(E)=0.311 E(BOND)=28.763 E(ANGL)=21.504 | | E(DIHE)=7.401 E(IMPR)=9.731 E(VDW )=19.195 E(ELEC)=73.742 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=3.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9907.489 E(kin)=3638.275 temperature=252.289 | | Etotal =-13545.765 grad(E)=24.211 E(BOND)=1466.289 E(ANGL)=986.696 | | E(DIHE)=2270.395 E(IMPR)=222.769 E(VDW )=892.523 E(ELEC)=-19429.027 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=39.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9797.709 E(kin)=3622.142 temperature=251.171 | | Etotal =-13419.851 grad(E)=24.514 E(BOND)=1421.521 E(ANGL)=1042.436 | | E(DIHE)=2262.722 E(IMPR)=221.907 E(VDW )=940.777 E(ELEC)=-19358.538 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=43.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.174 E(kin)=27.727 temperature=1.923 | | Etotal =61.384 grad(E)=0.196 E(BOND)=23.263 E(ANGL)=19.381 | | E(DIHE)=6.760 E(IMPR)=6.602 E(VDW )=31.030 E(ELEC)=48.174 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9702.190 E(kin)=3638.016 temperature=252.271 | | Etotal =-13340.206 grad(E)=24.693 E(BOND)=1432.337 E(ANGL)=1053.879 | | E(DIHE)=2260.680 E(IMPR)=222.677 E(VDW )=921.660 E(ELEC)=-19280.321 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=43.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.240 E(kin)=32.104 temperature=2.226 | | Etotal =119.191 grad(E)=0.315 E(BOND)=28.306 E(ANGL)=23.451 | | E(DIHE)=7.376 E(IMPR)=8.351 E(VDW )=32.111 E(ELEC)=99.986 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9948.843 E(kin)=3585.434 temperature=248.625 | | Etotal =-13534.277 grad(E)=24.180 E(BOND)=1434.520 E(ANGL)=1029.211 | | E(DIHE)=2264.539 E(IMPR)=202.894 E(VDW )=957.998 E(ELEC)=-19470.455 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=36.975 | | 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)=-9931.256 E(kin)=3608.471 temperature=250.223 | | Etotal =-13539.726 grad(E)=24.278 E(BOND)=1411.265 E(ANGL)=1016.605 | | E(DIHE)=2260.127 E(IMPR)=217.353 E(VDW )=932.903 E(ELEC)=-19424.744 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=40.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.092 E(kin)=27.294 temperature=1.893 | | Etotal =27.904 grad(E)=0.221 E(BOND)=26.467 E(ANGL)=21.877 | | E(DIHE)=4.700 E(IMPR)=9.277 E(VDW )=16.287 E(ELEC)=29.300 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9778.545 E(kin)=3628.168 temperature=251.588 | | Etotal =-13406.713 grad(E)=24.555 E(BOND)=1425.313 E(ANGL)=1041.454 | | E(DIHE)=2260.496 E(IMPR)=220.902 E(VDW )=925.408 E(ELEC)=-19328.462 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=42.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.316 E(kin)=33.607 temperature=2.330 | | Etotal =136.297 grad(E)=0.348 E(BOND)=29.433 E(ANGL)=28.895 | | E(DIHE)=6.611 E(IMPR)=9.026 E(VDW )=28.353 E(ELEC)=107.639 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9930.396 E(kin)=3597.957 temperature=249.494 | | Etotal =-13528.354 grad(E)=24.541 E(BOND)=1448.222 E(ANGL)=1032.808 | | E(DIHE)=2250.720 E(IMPR)=208.225 E(VDW )=1042.310 E(ELEC)=-19557.341 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=40.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9924.069 E(kin)=3604.132 temperature=249.922 | | Etotal =-13528.201 grad(E)=24.325 E(BOND)=1419.195 E(ANGL)=1032.797 | | E(DIHE)=2256.313 E(IMPR)=207.026 E(VDW )=997.566 E(ELEC)=-19488.508 | | E(HARM)=0.000 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=40.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.942 E(kin)=25.308 temperature=1.755 | | Etotal =26.864 grad(E)=0.221 E(BOND)=21.116 E(ANGL)=20.557 | | E(DIHE)=3.905 E(IMPR)=6.335 E(VDW )=20.488 E(ELEC)=33.432 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=3.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9814.926 E(kin)=3622.159 temperature=251.172 | | Etotal =-13437.085 grad(E)=24.497 E(BOND)=1423.783 E(ANGL)=1039.290 | | E(DIHE)=2259.450 E(IMPR)=217.433 E(VDW )=943.447 E(ELEC)=-19368.473 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=41.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.354 E(kin)=33.399 temperature=2.316 | | Etotal =129.925 grad(E)=0.336 E(BOND)=27.717 E(ANGL)=27.311 | | E(DIHE)=6.314 E(IMPR)=10.356 E(VDW )=41.039 E(ELEC)=117.353 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=3.614 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.00354 -0.00133 -0.00811 ang. mom. [amu A/ps] : 214021.18678 92385.82401 19528.98279 kin. ener. [Kcal/mol] : 0.02317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-10181.924 E(kin)=3272.114 temperature=226.899 | | Etotal =-13454.038 grad(E)=24.924 E(BOND)=1425.717 E(ANGL)=1065.613 | | E(DIHE)=2250.720 E(IMPR)=272.240 E(VDW )=1042.310 E(ELEC)=-19557.341 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=40.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10598.668 E(kin)=3277.830 temperature=227.295 | | Etotal =-13876.498 grad(E)=23.880 E(BOND)=1337.883 E(ANGL)=991.446 | | E(DIHE)=2258.950 E(IMPR)=197.002 E(VDW )=1036.222 E(ELEC)=-19738.122 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=34.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10443.806 E(kin)=3295.837 temperature=228.544 | | Etotal =-13739.642 grad(E)=23.930 E(BOND)=1355.124 E(ANGL)=993.600 | | E(DIHE)=2265.151 E(IMPR)=213.060 E(VDW )=1024.931 E(ELEC)=-19637.215 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=38.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.603 E(kin)=34.153 temperature=2.368 | | Etotal =101.429 grad(E)=0.294 E(BOND)=24.887 E(ANGL)=24.452 | | E(DIHE)=6.780 E(IMPR)=12.392 E(VDW )=22.468 E(ELEC)=57.281 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10685.832 E(kin)=3304.084 temperature=229.115 | | Etotal =-13989.916 grad(E)=23.431 E(BOND)=1319.978 E(ANGL)=970.690 | | E(DIHE)=2256.986 E(IMPR)=212.703 E(VDW )=1037.248 E(ELEC)=-19833.997 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=43.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10676.328 E(kin)=3255.859 temperature=225.771 | | Etotal =-13932.186 grad(E)=23.523 E(BOND)=1328.678 E(ANGL)=965.942 | | E(DIHE)=2259.861 E(IMPR)=206.654 E(VDW )=1008.497 E(ELEC)=-19746.192 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=39.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.977 E(kin)=34.655 temperature=2.403 | | Etotal =35.874 grad(E)=0.208 E(BOND)=28.424 E(ANGL)=19.156 | | E(DIHE)=4.812 E(IMPR)=8.353 E(VDW )=22.142 E(ELEC)=39.454 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10560.067 E(kin)=3275.848 temperature=227.157 | | Etotal =-13835.914 grad(E)=23.727 E(BOND)=1341.901 E(ANGL)=979.771 | | E(DIHE)=2262.506 E(IMPR)=209.857 E(VDW )=1016.714 E(ELEC)=-19691.704 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=38.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.633 E(kin)=39.790 temperature=2.759 | | Etotal =122.702 grad(E)=0.326 E(BOND)=29.808 E(ANGL)=25.955 | | E(DIHE)=6.447 E(IMPR)=11.042 E(VDW )=23.771 E(ELEC)=73.402 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=3.878 | | 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 639818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10806.362 E(kin)=3277.135 temperature=227.247 | | Etotal =-14083.497 grad(E)=23.048 E(BOND)=1309.003 E(ANGL)=926.390 | | E(DIHE)=2258.971 E(IMPR)=201.546 E(VDW )=1072.390 E(ELEC)=-19897.665 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=41.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10778.680 E(kin)=3258.433 temperature=225.950 | | Etotal =-14037.113 grad(E)=23.338 E(BOND)=1316.753 E(ANGL)=965.544 | | E(DIHE)=2253.395 E(IMPR)=199.319 E(VDW )=1030.547 E(ELEC)=-19846.874 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=39.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.549 E(kin)=29.001 temperature=2.011 | | Etotal =32.783 grad(E)=0.256 E(BOND)=23.277 E(ANGL)=21.413 | | E(DIHE)=3.311 E(IMPR)=9.244 E(VDW )=38.546 E(ELEC)=32.940 | | E(HARM)=0.000 E(CDIH)=1.719 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)=-10632.938 E(kin)=3270.043 temperature=226.755 | | Etotal =-13902.981 grad(E)=23.597 E(BOND)=1333.518 E(ANGL)=975.029 | | E(DIHE)=2259.469 E(IMPR)=206.344 E(VDW )=1021.325 E(ELEC)=-19743.427 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=39.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.471 E(kin)=37.460 temperature=2.598 | | Etotal =139.252 grad(E)=0.355 E(BOND)=30.224 E(ANGL)=25.435 | | E(DIHE)=7.057 E(IMPR)=11.595 E(VDW )=30.241 E(ELEC)=96.458 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=3.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10819.905 E(kin)=3226.943 temperature=223.766 | | Etotal =-14046.848 grad(E)=23.177 E(BOND)=1309.313 E(ANGL)=958.234 | | E(DIHE)=2267.656 E(IMPR)=192.180 E(VDW )=1081.559 E(ELEC)=-19902.456 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=41.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10832.920 E(kin)=3245.255 temperature=225.036 | | Etotal =-14078.175 grad(E)=23.218 E(BOND)=1316.150 E(ANGL)=944.978 | | E(DIHE)=2265.786 E(IMPR)=201.226 E(VDW )=1093.726 E(ELEC)=-19947.718 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=42.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.583 E(kin)=24.232 temperature=1.680 | | Etotal =26.441 grad(E)=0.209 E(BOND)=19.314 E(ANGL)=20.044 | | E(DIHE)=6.528 E(IMPR)=8.161 E(VDW )=16.172 E(ELEC)=26.993 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10682.933 E(kin)=3263.846 temperature=226.325 | | Etotal =-13946.779 grad(E)=23.502 E(BOND)=1329.176 E(ANGL)=967.516 | | E(DIHE)=2261.048 E(IMPR)=205.065 E(VDW )=1039.425 E(ELEC)=-19794.500 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=39.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.439 E(kin)=36.255 temperature=2.514 | | Etotal =143.084 grad(E)=0.364 E(BOND)=28.895 E(ANGL)=27.477 | | E(DIHE)=7.449 E(IMPR)=11.063 E(VDW )=41.643 E(ELEC)=122.416 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00853 -0.00519 0.01128 ang. mom. [amu A/ps] : 29948.63513 -39196.31435 139678.79899 kin. ener. [Kcal/mol] : 0.06558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-11144.943 E(kin)=2873.870 temperature=199.283 | | Etotal =-14018.813 grad(E)=23.278 E(BOND)=1290.358 E(ANGL)=990.287 | | E(DIHE)=2267.656 E(IMPR)=207.117 E(VDW )=1081.559 E(ELEC)=-19902.456 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=41.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11516.307 E(kin)=2884.003 temperature=199.986 | | Etotal =-14400.310 grad(E)=22.424 E(BOND)=1232.292 E(ANGL)=886.663 | | E(DIHE)=2254.384 E(IMPR)=179.832 E(VDW )=1077.592 E(ELEC)=-20083.001 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=47.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11386.905 E(kin)=2929.860 temperature=203.166 | | Etotal =-14316.765 grad(E)=22.381 E(BOND)=1267.325 E(ANGL)=880.925 | | E(DIHE)=2262.514 E(IMPR)=191.880 E(VDW )=1078.416 E(ELEC)=-20046.347 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=43.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.148 E(kin)=38.278 temperature=2.654 | | Etotal =106.894 grad(E)=0.387 E(BOND)=23.707 E(ANGL)=29.492 | | E(DIHE)=7.666 E(IMPR)=8.074 E(VDW )=7.348 E(ELEC)=66.867 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11584.845 E(kin)=2896.309 temperature=200.839 | | Etotal =-14481.154 grad(E)=22.348 E(BOND)=1232.460 E(ANGL)=893.477 | | E(DIHE)=2243.074 E(IMPR)=180.819 E(VDW )=1080.650 E(ELEC)=-20161.440 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=43.345 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11540.657 E(kin)=2893.286 temperature=200.629 | | Etotal =-14433.942 grad(E)=22.106 E(BOND)=1245.829 E(ANGL)=861.849 | | E(DIHE)=2256.052 E(IMPR)=186.742 E(VDW )=1062.245 E(ELEC)=-20092.314 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=41.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.141 E(kin)=22.626 temperature=1.569 | | Etotal =34.141 grad(E)=0.320 E(BOND)=19.007 E(ANGL)=16.605 | | E(DIHE)=6.797 E(IMPR)=6.787 E(VDW )=16.853 E(ELEC)=29.045 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=2.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11463.781 E(kin)=2911.573 temperature=201.897 | | Etotal =-14375.354 grad(E)=22.244 E(BOND)=1256.577 E(ANGL)=871.387 | | E(DIHE)=2259.283 E(IMPR)=189.311 E(VDW )=1070.331 E(ELEC)=-20069.331 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=42.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.000 E(kin)=36.373 temperature=2.522 | | Etotal =98.634 grad(E)=0.381 E(BOND)=24.024 E(ANGL)=25.763 | | E(DIHE)=7.932 E(IMPR)=7.888 E(VDW )=15.310 E(ELEC)=56.442 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11660.092 E(kin)=2889.021 temperature=200.334 | | Etotal =-14549.113 grad(E)=21.820 E(BOND)=1220.353 E(ANGL)=850.266 | | E(DIHE)=2258.936 E(IMPR)=177.996 E(VDW )=1131.158 E(ELEC)=-20226.468 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=33.975 | | 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)=-11630.922 E(kin)=2892.553 temperature=200.579 | | Etotal =-14523.475 grad(E)=21.942 E(BOND)=1238.639 E(ANGL)=858.335 | | E(DIHE)=2254.900 E(IMPR)=185.900 E(VDW )=1091.365 E(ELEC)=-20195.790 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=38.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.872 E(kin)=16.892 temperature=1.171 | | Etotal =29.059 grad(E)=0.188 E(BOND)=17.868 E(ANGL)=17.951 | | E(DIHE)=6.839 E(IMPR)=5.976 E(VDW )=21.106 E(ELEC)=15.913 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=3.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11519.495 E(kin)=2905.233 temperature=201.458 | | Etotal =-14424.727 grad(E)=22.143 E(BOND)=1250.598 E(ANGL)=867.037 | | E(DIHE)=2257.822 E(IMPR)=188.174 E(VDW )=1077.342 E(ELEC)=-20111.484 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=41.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.355 E(kin)=32.519 temperature=2.255 | | Etotal =107.901 grad(E)=0.359 E(BOND)=23.722 E(ANGL)=24.243 | | E(DIHE)=7.862 E(IMPR)=7.481 E(VDW )=20.076 E(ELEC)=75.908 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=4.120 | | 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 644842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11706.913 E(kin)=2906.194 temperature=201.524 | | Etotal =-14613.106 grad(E)=21.959 E(BOND)=1212.581 E(ANGL)=855.799 | | E(DIHE)=2243.536 E(IMPR)=182.645 E(VDW )=1206.005 E(ELEC)=-20357.263 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=37.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11662.551 E(kin)=2890.767 temperature=200.455 | | Etotal =-14553.318 grad(E)=21.927 E(BOND)=1242.707 E(ANGL)=837.634 | | E(DIHE)=2259.521 E(IMPR)=187.040 E(VDW )=1166.664 E(ELEC)=-20291.320 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=39.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.430 E(kin)=16.794 temperature=1.165 | | Etotal =29.177 grad(E)=0.139 E(BOND)=19.344 E(ANGL)=14.881 | | E(DIHE)=4.992 E(IMPR)=7.351 E(VDW )=16.800 E(ELEC)=34.992 | | E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=3.551 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11555.259 E(kin)=2901.616 temperature=201.207 | | Etotal =-14456.875 grad(E)=22.089 E(BOND)=1248.625 E(ANGL)=859.686 | | E(DIHE)=2258.247 E(IMPR)=187.891 E(VDW )=1099.673 E(ELEC)=-20156.443 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=40.733 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.294 E(kin)=30.048 temperature=2.084 | | Etotal =109.751 grad(E)=0.332 E(BOND)=22.962 E(ANGL)=25.657 | | E(DIHE)=7.289 E(IMPR)=7.465 E(VDW )=43.230 E(ELEC)=103.400 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.02748 -0.00670 -0.00397 ang. mom. [amu A/ps] : 126507.68403 18808.10593 -40632.46470 kin. ener. [Kcal/mol] : 0.23580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-12093.772 E(kin)=2498.715 temperature=173.269 | | Etotal =-14592.487 grad(E)=22.041 E(BOND)=1195.974 E(ANGL)=886.677 | | E(DIHE)=2243.536 E(IMPR)=188.994 E(VDW )=1206.005 E(ELEC)=-20357.263 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=37.769 | | 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 646228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12419.847 E(kin)=2535.735 temperature=175.836 | | Etotal =-14955.582 grad(E)=20.925 E(BOND)=1185.996 E(ANGL)=768.478 | | E(DIHE)=2250.867 E(IMPR)=172.789 E(VDW )=1162.245 E(ELEC)=-20535.588 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=34.264 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12272.558 E(kin)=2563.979 temperature=177.794 | | Etotal =-14836.537 grad(E)=21.272 E(BOND)=1186.762 E(ANGL)=790.850 | | E(DIHE)=2251.349 E(IMPR)=179.283 E(VDW )=1137.852 E(ELEC)=-20426.141 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=38.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.661 E(kin)=21.195 temperature=1.470 | | Etotal =105.596 grad(E)=0.269 E(BOND)=27.775 E(ANGL)=22.354 | | E(DIHE)=4.916 E(IMPR)=6.624 E(VDW )=27.748 E(ELEC)=63.576 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=3.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12458.237 E(kin)=2518.255 temperature=174.624 | | Etotal =-14976.492 grad(E)=21.068 E(BOND)=1186.862 E(ANGL)=770.104 | | E(DIHE)=2254.581 E(IMPR)=169.564 E(VDW )=1202.923 E(ELEC)=-20607.861 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=42.683 | | 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)=-12441.082 E(kin)=2528.333 temperature=175.322 | | Etotal =-14969.415 grad(E)=20.905 E(BOND)=1166.731 E(ANGL)=776.289 | | E(DIHE)=2257.675 E(IMPR)=174.585 E(VDW )=1164.237 E(ELEC)=-20554.629 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=40.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.856 E(kin)=14.692 temperature=1.019 | | Etotal =18.852 grad(E)=0.146 E(BOND)=28.845 E(ANGL)=11.716 | | E(DIHE)=3.944 E(IMPR)=7.403 E(VDW )=26.416 E(ELEC)=44.474 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12356.820 E(kin)=2546.156 temperature=176.558 | | Etotal =-14902.976 grad(E)=21.089 E(BOND)=1176.747 E(ANGL)=783.569 | | E(DIHE)=2254.512 E(IMPR)=176.934 E(VDW )=1151.045 E(ELEC)=-20490.385 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=39.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.831 E(kin)=25.499 temperature=1.768 | | Etotal =100.832 grad(E)=0.283 E(BOND)=30.034 E(ANGL)=19.274 | | E(DIHE)=5.465 E(IMPR)=7.407 E(VDW )=30.132 E(ELEC)=84.482 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12500.279 E(kin)=2522.915 temperature=174.947 | | Etotal =-15023.194 grad(E)=20.630 E(BOND)=1180.353 E(ANGL)=762.833 | | E(DIHE)=2246.662 E(IMPR)=177.707 E(VDW )=1185.712 E(ELEC)=-20630.089 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=49.494 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12494.993 E(kin)=2528.403 temperature=175.327 | | Etotal =-15023.396 grad(E)=20.755 E(BOND)=1159.421 E(ANGL)=768.463 | | E(DIHE)=2253.175 E(IMPR)=170.626 E(VDW )=1188.263 E(ELEC)=-20608.406 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=40.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.622 E(kin)=14.415 temperature=1.000 | | Etotal =20.777 grad(E)=0.097 E(BOND)=27.550 E(ANGL)=12.408 | | E(DIHE)=3.508 E(IMPR)=5.594 E(VDW )=10.802 E(ELEC)=27.297 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12402.878 E(kin)=2540.239 temperature=176.148 | | Etotal =-14943.116 grad(E)=20.977 E(BOND)=1170.971 E(ANGL)=778.534 | | E(DIHE)=2254.066 E(IMPR)=174.831 E(VDW )=1163.451 E(ELEC)=-20529.725 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=39.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.451 E(kin)=23.933 temperature=1.660 | | Etotal =100.719 grad(E)=0.285 E(BOND)=30.349 E(ANGL)=18.700 | | E(DIHE)=4.940 E(IMPR)=7.473 E(VDW )=30.854 E(ELEC)=90.011 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12503.377 E(kin)=2543.628 temperature=176.383 | | Etotal =-15047.005 grad(E)=20.948 E(BOND)=1187.962 E(ANGL)=809.605 | | E(DIHE)=2244.922 E(IMPR)=172.910 E(VDW )=1184.853 E(ELEC)=-20695.235 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=41.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12498.386 E(kin)=2525.298 temperature=175.112 | | Etotal =-15023.684 grad(E)=20.754 E(BOND)=1162.306 E(ANGL)=773.546 | | E(DIHE)=2249.677 E(IMPR)=172.140 E(VDW )=1190.358 E(ELEC)=-20621.886 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=44.715 | | 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)=7.435 E(kin)=16.752 temperature=1.162 | | Etotal =17.744 grad(E)=0.164 E(BOND)=27.734 E(ANGL)=15.560 | | E(DIHE)=3.023 E(IMPR)=6.609 E(VDW )=9.316 E(ELEC)=27.392 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12426.755 E(kin)=2536.503 temperature=175.889 | | Etotal =-14963.258 grad(E)=20.921 E(BOND)=1168.805 E(ANGL)=777.287 | | E(DIHE)=2252.969 E(IMPR)=174.158 E(VDW )=1170.177 E(ELEC)=-20552.765 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=41.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.263 E(kin)=23.272 temperature=1.614 | | Etotal =94.361 grad(E)=0.278 E(BOND)=29.953 E(ANGL)=18.096 | | E(DIHE)=4.920 E(IMPR)=7.360 E(VDW )=29.520 E(ELEC)=88.637 | | E(HARM)=0.000 E(CDIH)=1.539 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.03149 -0.00156 0.02279 ang. mom. [amu A/ps] : 81116.54482 71990.80639 34076.18550 kin. ener. [Kcal/mol] : 0.43760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-12860.288 E(kin)=2159.502 temperature=149.747 | | Etotal =-15019.790 grad(E)=21.098 E(BOND)=1179.305 E(ANGL)=838.806 | | E(DIHE)=2244.922 E(IMPR)=179.582 E(VDW )=1184.853 E(ELEC)=-20695.235 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=41.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13224.810 E(kin)=2177.647 temperature=151.005 | | Etotal =-15402.457 grad(E)=19.759 E(BOND)=1113.390 E(ANGL)=710.526 | | E(DIHE)=2242.846 E(IMPR)=175.301 E(VDW )=1234.253 E(ELEC)=-20923.365 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=40.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13093.055 E(kin)=2207.794 temperature=153.095 | | Etotal =-15300.849 grad(E)=19.949 E(BOND)=1104.919 E(ANGL)=725.329 | | E(DIHE)=2250.880 E(IMPR)=161.975 E(VDW )=1196.655 E(ELEC)=-20785.105 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=40.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.929 E(kin)=27.382 temperature=1.899 | | Etotal =99.373 grad(E)=0.336 E(BOND)=31.229 E(ANGL)=26.995 | | E(DIHE)=5.095 E(IMPR)=5.053 E(VDW )=31.597 E(ELEC)=86.898 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13283.089 E(kin)=2187.445 temperature=151.684 | | Etotal =-15470.534 grad(E)=19.277 E(BOND)=1100.717 E(ANGL)=672.341 | | E(DIHE)=2244.419 E(IMPR)=165.502 E(VDW )=1237.806 E(ELEC)=-20936.261 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=41.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13259.510 E(kin)=2170.008 temperature=150.475 | | Etotal =-15429.517 grad(E)=19.587 E(BOND)=1087.168 E(ANGL)=704.845 | | E(DIHE)=2245.655 E(IMPR)=160.839 E(VDW )=1251.240 E(ELEC)=-20922.945 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=39.865 | | 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)=13.168 E(kin)=18.628 temperature=1.292 | | Etotal =21.978 grad(E)=0.278 E(BOND)=30.127 E(ANGL)=17.287 | | E(DIHE)=5.220 E(IMPR)=6.484 E(VDW )=13.406 E(ELEC)=30.975 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13176.282 E(kin)=2188.901 temperature=151.785 | | Etotal =-15365.183 grad(E)=19.768 E(BOND)=1096.043 E(ANGL)=715.087 | | E(DIHE)=2248.268 E(IMPR)=161.407 E(VDW )=1223.948 E(ELEC)=-20854.025 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=40.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.183 E(kin)=30.089 temperature=2.086 | | Etotal =96.529 grad(E)=0.358 E(BOND)=31.941 E(ANGL)=24.873 | | E(DIHE)=5.782 E(IMPR)=5.840 E(VDW )=36.523 E(ELEC)=94.896 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13293.414 E(kin)=2173.374 temperature=150.708 | | Etotal =-15466.788 grad(E)=19.348 E(BOND)=1098.635 E(ANGL)=661.447 | | E(DIHE)=2250.528 E(IMPR)=172.177 E(VDW )=1226.464 E(ELEC)=-20912.691 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=32.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13293.728 E(kin)=2164.035 temperature=150.061 | | Etotal =-15457.763 grad(E)=19.519 E(BOND)=1085.059 E(ANGL)=690.885 | | E(DIHE)=2247.567 E(IMPR)=164.455 E(VDW )=1230.285 E(ELEC)=-20916.466 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=36.802 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.617 E(kin)=12.508 temperature=0.867 | | Etotal =13.060 grad(E)=0.186 E(BOND)=34.539 E(ANGL)=14.484 | | E(DIHE)=4.057 E(IMPR)=10.257 E(VDW )=21.989 E(ELEC)=38.942 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13215.431 E(kin)=2180.612 temperature=151.210 | | Etotal =-15396.043 grad(E)=19.685 E(BOND)=1092.382 E(ANGL)=707.019 | | E(DIHE)=2248.034 E(IMPR)=162.423 E(VDW )=1226.060 E(ELEC)=-20874.839 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=38.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.282 E(kin)=28.162 temperature=1.953 | | Etotal =90.407 grad(E)=0.332 E(BOND)=33.235 E(ANGL)=24.750 | | E(DIHE)=5.280 E(IMPR)=7.738 E(VDW )=32.548 E(ELEC)=85.880 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=2.856 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13331.423 E(kin)=2158.522 temperature=149.679 | | Etotal =-15489.944 grad(E)=19.256 E(BOND)=1088.918 E(ANGL)=703.693 | | E(DIHE)=2243.729 E(IMPR)=152.197 E(VDW )=1258.848 E(ELEC)=-20978.935 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=39.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13304.610 E(kin)=2167.571 temperature=150.306 | | Etotal =-15472.181 grad(E)=19.485 E(BOND)=1088.642 E(ANGL)=690.517 | | E(DIHE)=2246.271 E(IMPR)=158.167 E(VDW )=1267.522 E(ELEC)=-20968.030 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=40.696 | | 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)=15.513 E(kin)=13.751 temperature=0.954 | | Etotal =20.885 grad(E)=0.141 E(BOND)=30.542 E(ANGL)=12.141 | | E(DIHE)=2.622 E(IMPR)=5.825 E(VDW )=19.084 E(ELEC)=41.605 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13237.726 E(kin)=2177.352 temperature=150.984 | | Etotal =-15415.078 grad(E)=19.635 E(BOND)=1091.447 E(ANGL)=702.894 | | E(DIHE)=2247.593 E(IMPR)=161.359 E(VDW )=1236.425 E(ELEC)=-20898.136 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=39.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.111 E(kin)=25.961 temperature=1.800 | | Etotal =85.592 grad(E)=0.309 E(BOND)=32.623 E(ANGL)=23.395 | | E(DIHE)=4.818 E(IMPR)=7.536 E(VDW )=34.755 E(ELEC)=87.136 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=2.866 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00310 0.00493 -0.00597 ang. mom. [amu A/ps] :-131147.06933 -65872.34300 76090.76522 kin. ener. [Kcal/mol] : 0.02009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-13646.497 E(kin)=1812.253 temperature=125.667 | | Etotal =-15458.751 grad(E)=19.451 E(BOND)=1088.918 E(ANGL)=729.258 | | E(DIHE)=2243.729 E(IMPR)=157.825 E(VDW )=1258.848 E(ELEC)=-20978.935 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=39.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14037.688 E(kin)=1835.177 temperature=127.257 | | Etotal =-15872.865 grad(E)=17.711 E(BOND)=1023.984 E(ANGL)=610.086 | | E(DIHE)=2246.988 E(IMPR)=147.727 E(VDW )=1269.266 E(ELEC)=-21205.434 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=31.040 | | 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)=-13895.592 E(kin)=1850.429 temperature=128.314 | | Etotal =-15746.021 grad(E)=18.143 E(BOND)=1025.007 E(ANGL)=635.181 | | E(DIHE)=2248.804 E(IMPR)=150.422 E(VDW )=1262.383 E(ELEC)=-21108.904 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=37.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.457 E(kin)=28.868 temperature=2.002 | | Etotal =96.900 grad(E)=0.362 E(BOND)=20.764 E(ANGL)=26.612 | | E(DIHE)=1.653 E(IMPR)=4.265 E(VDW )=7.874 E(ELEC)=65.901 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14155.750 E(kin)=1804.602 temperature=125.137 | | Etotal =-15960.352 grad(E)=17.640 E(BOND)=1029.730 E(ANGL)=595.867 | | E(DIHE)=2232.622 E(IMPR)=148.343 E(VDW )=1333.951 E(ELEC)=-21342.155 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=37.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14099.349 E(kin)=1816.529 temperature=125.964 | | Etotal =-15915.878 grad(E)=17.703 E(BOND)=1000.645 E(ANGL)=602.243 | | E(DIHE)=2244.856 E(IMPR)=149.625 E(VDW )=1288.395 E(ELEC)=-21241.485 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=35.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.142 E(kin)=14.438 temperature=1.001 | | Etotal =33.161 grad(E)=0.228 E(BOND)=19.908 E(ANGL)=12.903 | | E(DIHE)=6.157 E(IMPR)=6.179 E(VDW )=15.520 E(ELEC)=36.735 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=1.986 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13997.471 E(kin)=1833.479 temperature=127.139 | | Etotal =-15830.949 grad(E)=17.923 E(BOND)=1012.826 E(ANGL)=618.712 | | E(DIHE)=2246.830 E(IMPR)=150.023 E(VDW )=1275.389 E(ELEC)=-21175.194 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=36.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.160 E(kin)=28.429 temperature=1.971 | | Etotal =111.613 grad(E)=0.374 E(BOND)=23.709 E(ANGL)=26.619 | | E(DIHE)=4.921 E(IMPR)=5.324 E(VDW )=17.905 E(ELEC)=85.092 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=2.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14166.180 E(kin)=1821.988 temperature=126.342 | | Etotal =-15988.168 grad(E)=17.323 E(BOND)=977.850 E(ANGL)=607.191 | | E(DIHE)=2238.570 E(IMPR)=151.048 E(VDW )=1386.185 E(ELEC)=-21395.427 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=40.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14163.602 E(kin)=1803.769 temperature=125.079 | | Etotal =-15967.372 grad(E)=17.563 E(BOND)=988.646 E(ANGL)=604.754 | | E(DIHE)=2240.374 E(IMPR)=145.443 E(VDW )=1369.864 E(ELEC)=-21360.955 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=40.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.345 E(kin)=14.603 temperature=1.013 | | Etotal =15.175 grad(E)=0.188 E(BOND)=18.429 E(ANGL)=12.211 | | E(DIHE)=3.163 E(IMPR)=7.327 E(VDW )=13.680 E(ELEC)=24.441 | | E(HARM)=0.000 E(CDIH)=1.096 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 150 steps ----------------------------- | E(kin)+E(total)=-14052.848 E(kin)=1823.576 temperature=126.452 | | Etotal =-15876.423 grad(E)=17.803 E(BOND)=1004.766 E(ANGL)=614.059 | | E(DIHE)=2244.678 E(IMPR)=148.496 E(VDW )=1306.881 E(ELEC)=-21237.115 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=37.986 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.044 E(kin)=28.391 temperature=1.969 | | Etotal =111.882 grad(E)=0.366 E(BOND)=24.857 E(ANGL)=23.778 | | E(DIHE)=5.361 E(IMPR)=6.438 E(VDW )=47.535 E(ELEC)=112.669 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14163.770 E(kin)=1786.489 temperature=123.881 | | Etotal =-15950.258 grad(E)=17.743 E(BOND)=995.145 E(ANGL)=613.688 | | E(DIHE)=2237.691 E(IMPR)=148.907 E(VDW )=1313.844 E(ELEC)=-21300.914 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=37.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14160.030 E(kin)=1802.391 temperature=124.983 | | Etotal =-15962.421 grad(E)=17.546 E(BOND)=997.305 E(ANGL)=598.920 | | E(DIHE)=2245.902 E(IMPR)=146.742 E(VDW )=1369.903 E(ELEC)=-21365.189 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=39.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.145 E(kin)=14.690 temperature=1.019 | | Etotal =14.862 grad(E)=0.177 E(BOND)=17.918 E(ANGL)=10.206 | | E(DIHE)=4.143 E(IMPR)=6.044 E(VDW )=22.297 E(ELEC)=31.249 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.838 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14079.643 E(kin)=1818.279 temperature=126.085 | | Etotal =-15897.923 grad(E)=17.739 E(BOND)=1002.901 E(ANGL)=610.275 | | E(DIHE)=2244.984 E(IMPR)=148.058 E(VDW )=1322.636 E(ELEC)=-21269.133 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=38.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.046 E(kin)=27.251 temperature=1.890 | | Etotal =104.067 grad(E)=0.347 E(BOND)=23.539 E(ANGL)=22.205 | | E(DIHE)=5.112 E(IMPR)=6.387 E(VDW )=50.633 E(ELEC)=113.316 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=3.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.00464 -0.01127 0.00165 ang. mom. [amu A/ps] : 25574.67803 -5456.20256-143507.95363 kin. ener. [Kcal/mol] : 0.04373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-14483.702 E(kin)=1446.123 temperature=100.279 | | Etotal =-15929.825 grad(E)=17.863 E(BOND)=995.145 E(ANGL)=634.121 | | E(DIHE)=2237.691 E(IMPR)=148.907 E(VDW )=1313.844 E(ELEC)=-21300.914 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=37.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14884.879 E(kin)=1449.066 temperature=100.483 | | Etotal =-16333.945 grad(E)=16.075 E(BOND)=932.154 E(ANGL)=532.814 | | E(DIHE)=2234.379 E(IMPR)=131.123 E(VDW )=1418.566 E(ELEC)=-21624.735 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=37.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14737.696 E(kin)=1491.009 temperature=103.391 | | Etotal =-16228.705 grad(E)=16.344 E(BOND)=932.230 E(ANGL)=542.305 | | E(DIHE)=2239.224 E(IMPR)=139.625 E(VDW )=1352.921 E(ELEC)=-21476.925 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=37.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.457 E(kin)=29.089 temperature=2.017 | | Etotal =99.335 grad(E)=0.442 E(BOND)=23.524 E(ANGL)=22.531 | | E(DIHE)=5.109 E(IMPR)=6.022 E(VDW )=32.713 E(ELEC)=102.391 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14924.272 E(kin)=1471.759 temperature=102.056 | | Etotal =-16396.031 grad(E)=15.552 E(BOND)=919.203 E(ANGL)=500.511 | | E(DIHE)=2239.061 E(IMPR)=136.578 E(VDW )=1398.278 E(ELEC)=-21631.277 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=38.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14906.001 E(kin)=1446.909 temperature=100.333 | | Etotal =-16352.910 grad(E)=15.902 E(BOND)=913.903 E(ANGL)=524.605 | | E(DIHE)=2244.051 E(IMPR)=132.511 E(VDW )=1401.261 E(ELEC)=-21609.355 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=36.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.006 E(kin)=13.808 temperature=0.958 | | Etotal =18.086 grad(E)=0.287 E(BOND)=22.089 E(ANGL)=13.844 | | E(DIHE)=3.289 E(IMPR)=5.346 E(VDW )=11.549 E(ELEC)=26.307 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14821.849 E(kin)=1468.959 temperature=101.862 | | Etotal =-16290.808 grad(E)=16.123 E(BOND)=923.066 E(ANGL)=533.455 | | E(DIHE)=2241.637 E(IMPR)=136.068 E(VDW )=1377.091 E(ELEC)=-21543.140 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=36.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.944 E(kin)=31.696 temperature=2.198 | | Etotal =94.625 grad(E)=0.433 E(BOND)=24.589 E(ANGL)=20.687 | | E(DIHE)=4.928 E(IMPR)=6.714 E(VDW )=34.438 E(ELEC)=99.862 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.579 | | 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 657869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14943.046 E(kin)=1455.278 temperature=100.913 | | Etotal =-16398.324 grad(E)=15.482 E(BOND)=918.376 E(ANGL)=495.559 | | E(DIHE)=2250.145 E(IMPR)=128.673 E(VDW )=1369.815 E(ELEC)=-21599.593 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=34.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14939.129 E(kin)=1443.929 temperature=100.127 | | Etotal =-16383.057 grad(E)=15.789 E(BOND)=912.764 E(ANGL)=519.277 | | E(DIHE)=2247.471 E(IMPR)=130.727 E(VDW )=1385.139 E(ELEC)=-21620.266 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=37.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.194 E(kin)=13.046 temperature=0.905 | | Etotal =14.145 grad(E)=0.266 E(BOND)=24.056 E(ANGL)=13.383 | | E(DIHE)=2.713 E(IMPR)=5.116 E(VDW )=17.764 E(ELEC)=31.809 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14860.942 E(kin)=1460.616 temperature=101.284 | | Etotal =-16321.558 grad(E)=16.012 E(BOND)=919.632 E(ANGL)=528.729 | | E(DIHE)=2243.582 E(IMPR)=134.287 E(VDW )=1379.774 E(ELEC)=-21568.849 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=37.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.519 E(kin)=29.423 temperature=2.040 | | Etotal =89.034 grad(E)=0.417 E(BOND)=24.891 E(ANGL)=19.740 | | E(DIHE)=5.119 E(IMPR)=6.717 E(VDW )=30.170 E(ELEC)=91.145 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14928.252 E(kin)=1460.983 temperature=101.309 | | Etotal =-16389.235 grad(E)=15.859 E(BOND)=895.044 E(ANGL)=542.352 | | E(DIHE)=2252.334 E(IMPR)=127.086 E(VDW )=1387.544 E(ELEC)=-21641.294 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=42.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14929.363 E(kin)=1440.938 temperature=99.919 | | Etotal =-16370.302 grad(E)=15.816 E(BOND)=914.722 E(ANGL)=525.971 | | E(DIHE)=2247.254 E(IMPR)=129.448 E(VDW )=1396.502 E(ELEC)=-21625.492 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=36.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.866 E(kin)=10.872 temperature=0.754 | | Etotal =11.914 grad(E)=0.196 E(BOND)=18.755 E(ANGL)=11.731 | | E(DIHE)=2.593 E(IMPR)=2.935 E(VDW )=15.742 E(ELEC)=24.866 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=2.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14878.047 E(kin)=1455.696 temperature=100.942 | | Etotal =-16333.744 grad(E)=15.963 E(BOND)=918.405 E(ANGL)=528.039 | | E(DIHE)=2244.500 E(IMPR)=133.078 E(VDW )=1383.956 E(ELEC)=-21583.010 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=37.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.906 E(kin)=27.412 temperature=1.901 | | Etotal =80.164 grad(E)=0.383 E(BOND)=23.604 E(ANGL)=18.113 | | E(DIHE)=4.885 E(IMPR)=6.355 E(VDW )=28.233 E(ELEC)=83.587 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.02275 0.00310 -0.00638 ang. mom. [amu A/ps] : -29951.15371 -2029.26625 -49181.77920 kin. ener. [Kcal/mol] : 0.16420 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-15334.209 E(kin)=1055.026 temperature=73.159 | | Etotal =-16389.235 grad(E)=15.859 E(BOND)=895.044 E(ANGL)=542.352 | | E(DIHE)=2252.334 E(IMPR)=127.086 E(VDW )=1387.544 E(ELEC)=-21641.294 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=42.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15676.308 E(kin)=1115.726 temperature=77.368 | | Etotal =-16792.035 grad(E)=13.798 E(BOND)=837.533 E(ANGL)=444.127 | | E(DIHE)=2239.126 E(IMPR)=106.221 E(VDW )=1421.544 E(ELEC)=-21881.593 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=37.044 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15535.224 E(kin)=1124.219 temperature=77.957 | | Etotal =-16659.444 grad(E)=14.350 E(BOND)=845.172 E(ANGL)=465.210 | | E(DIHE)=2245.497 E(IMPR)=115.659 E(VDW )=1387.281 E(ELEC)=-21759.492 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=37.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.384 E(kin)=22.449 temperature=1.557 | | Etotal =92.854 grad(E)=0.446 E(BOND)=15.742 E(ANGL)=22.423 | | E(DIHE)=3.042 E(IMPR)=4.024 E(VDW )=18.670 E(ELEC)=74.134 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15749.918 E(kin)=1095.790 temperature=75.985 | | Etotal =-16845.708 grad(E)=13.495 E(BOND)=836.717 E(ANGL)=434.110 | | E(DIHE)=2232.929 E(IMPR)=123.261 E(VDW )=1481.931 E(ELEC)=-21991.130 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=33.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15716.009 E(kin)=1089.948 temperature=75.580 | | Etotal =-16805.956 grad(E)=13.807 E(BOND)=832.342 E(ANGL)=436.405 | | E(DIHE)=2239.036 E(IMPR)=113.029 E(VDW )=1449.524 E(ELEC)=-21916.013 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=36.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.333 E(kin)=13.553 temperature=0.940 | | Etotal =20.301 grad(E)=0.280 E(BOND)=10.326 E(ANGL)=9.721 | | E(DIHE)=2.830 E(IMPR)=4.237 E(VDW )=20.697 E(ELEC)=34.335 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15625.616 E(kin)=1107.084 temperature=76.769 | | Etotal =-16732.700 grad(E)=14.079 E(BOND)=838.757 E(ANGL)=450.807 | | E(DIHE)=2242.267 E(IMPR)=114.344 E(VDW )=1418.402 E(ELEC)=-21837.752 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=36.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.202 E(kin)=25.248 temperature=1.751 | | Etotal =99.416 grad(E)=0.461 E(BOND)=14.777 E(ANGL)=22.496 | | E(DIHE)=4.367 E(IMPR)=4.336 E(VDW )=36.838 E(ELEC)=97.273 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15728.540 E(kin)=1091.615 temperature=75.696 | | Etotal =-16820.155 grad(E)=13.758 E(BOND)=828.245 E(ANGL)=423.498 | | E(DIHE)=2237.669 E(IMPR)=115.249 E(VDW )=1460.326 E(ELEC)=-21925.963 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=38.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15736.249 E(kin)=1079.093 temperature=74.828 | | Etotal =-16815.342 grad(E)=13.760 E(BOND)=829.380 E(ANGL)=439.880 | | E(DIHE)=2237.129 E(IMPR)=114.882 E(VDW )=1475.275 E(ELEC)=-21951.549 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=36.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.279 E(kin)=7.974 temperature=0.553 | | Etotal =11.639 grad(E)=0.129 E(BOND)=12.024 E(ANGL)=9.406 | | E(DIHE)=1.480 E(IMPR)=4.035 E(VDW )=17.027 E(ELEC)=27.087 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15662.494 E(kin)=1097.753 temperature=76.122 | | Etotal =-16760.247 grad(E)=13.972 E(BOND)=835.631 E(ANGL)=447.165 | | E(DIHE)=2240.554 E(IMPR)=114.523 E(VDW )=1437.360 E(ELEC)=-21875.684 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=36.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.145 E(kin)=24.905 temperature=1.727 | | Etotal =90.288 grad(E)=0.412 E(BOND)=14.605 E(ANGL)=19.834 | | E(DIHE)=4.394 E(IMPR)=4.245 E(VDW )=41.474 E(ELEC)=97.110 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=2.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15709.538 E(kin)=1068.493 temperature=74.093 | | Etotal =-16778.030 grad(E)=14.048 E(BOND)=836.520 E(ANGL)=452.207 | | E(DIHE)=2233.710 E(IMPR)=112.000 E(VDW )=1462.991 E(ELEC)=-21915.719 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=38.397 | | 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)=-15726.045 E(kin)=1078.878 temperature=74.813 | | Etotal =-16804.923 grad(E)=13.797 E(BOND)=830.924 E(ANGL)=438.446 | | E(DIHE)=2237.855 E(IMPR)=115.215 E(VDW )=1443.283 E(ELEC)=-21911.025 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=37.321 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.204 E(kin)=5.842 temperature=0.405 | | Etotal =10.211 grad(E)=0.121 E(BOND)=8.697 E(ANGL)=8.733 | | E(DIHE)=2.438 E(IMPR)=3.619 E(VDW )=15.210 E(ELEC)=14.953 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=1.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15678.382 E(kin)=1093.035 temperature=75.794 | | Etotal =-16771.416 grad(E)=13.929 E(BOND)=834.454 E(ANGL)=444.985 | | E(DIHE)=2239.879 E(IMPR)=114.696 E(VDW )=1438.841 E(ELEC)=-21884.520 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=36.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.496 E(kin)=23.249 temperature=1.612 | | Etotal =80.711 grad(E)=0.370 E(BOND)=13.529 E(ANGL)=18.121 | | E(DIHE)=4.163 E(IMPR)=4.109 E(VDW )=36.803 E(ELEC)=85.807 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=2.078 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : -0.00203 0.00487 0.00479 ang. mom. [amu A/ps] : 8587.99165 5107.48085 -31624.40384 kin. ener. [Kcal/mol] : 0.01468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-16052.229 E(kin)=725.802 temperature=50.329 | | Etotal =-16778.030 grad(E)=14.048 E(BOND)=836.520 E(ANGL)=452.207 | | E(DIHE)=2233.710 E(IMPR)=112.000 E(VDW )=1462.991 E(ELEC)=-21915.719 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=38.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16453.993 E(kin)=730.429 temperature=50.650 | | Etotal =-17184.422 grad(E)=11.431 E(BOND)=747.996 E(ANGL)=360.369 | | E(DIHE)=2231.350 E(IMPR)=102.336 E(VDW )=1508.741 E(ELEC)=-22174.953 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=37.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16314.036 E(kin)=769.813 temperature=53.381 | | Etotal =-17083.849 grad(E)=11.878 E(BOND)=762.521 E(ANGL)=381.657 | | E(DIHE)=2234.853 E(IMPR)=101.916 E(VDW )=1466.396 E(ELEC)=-22070.047 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=36.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.614 E(kin)=31.456 temperature=2.181 | | Etotal =102.390 grad(E)=0.606 E(BOND)=22.820 E(ANGL)=19.027 | | E(DIHE)=3.077 E(IMPR)=3.345 E(VDW )=13.031 E(ELEC)=70.210 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=2.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16513.359 E(kin)=733.510 temperature=50.864 | | Etotal =-17246.869 grad(E)=10.890 E(BOND)=771.867 E(ANGL)=345.909 | | E(DIHE)=2233.317 E(IMPR)=100.529 E(VDW )=1544.704 E(ELEC)=-22282.744 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=37.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16485.402 E(kin)=728.105 temperature=50.489 | | Etotal =-17213.506 grad(E)=11.255 E(BOND)=745.336 E(ANGL)=362.508 | | E(DIHE)=2233.943 E(IMPR)=97.611 E(VDW )=1530.970 E(ELEC)=-22221.839 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=35.675 | | 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)=17.380 E(kin)=11.026 temperature=0.765 | | Etotal =20.436 grad(E)=0.304 E(BOND)=14.637 E(ANGL)=11.023 | | E(DIHE)=3.065 E(IMPR)=2.680 E(VDW )=8.479 E(ELEC)=24.854 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.268 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16399.719 E(kin)=748.959 temperature=51.935 | | Etotal =-17148.678 grad(E)=11.567 E(BOND)=753.929 E(ANGL)=372.082 | | E(DIHE)=2234.398 E(IMPR)=99.763 E(VDW )=1498.683 E(ELEC)=-22145.943 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=35.936 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.024 E(kin)=31.471 temperature=2.182 | | Etotal =98.252 grad(E)=0.572 E(BOND)=21.008 E(ANGL)=18.261 | | E(DIHE)=3.105 E(IMPR)=3.717 E(VDW )=34.107 E(ELEC)=92.379 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=1.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16513.145 E(kin)=727.009 temperature=50.413 | | Etotal =-17240.154 grad(E)=10.997 E(BOND)=759.600 E(ANGL)=347.881 | | E(DIHE)=2234.535 E(IMPR)=92.589 E(VDW )=1534.992 E(ELEC)=-22250.797 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=37.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16522.416 E(kin)=721.002 temperature=49.997 | | Etotal =-17243.418 grad(E)=11.112 E(BOND)=746.758 E(ANGL)=355.150 | | E(DIHE)=2235.747 E(IMPR)=93.400 E(VDW )=1546.373 E(ELEC)=-22259.172 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=35.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.621 E(kin)=10.400 temperature=0.721 | | Etotal =12.454 grad(E)=0.277 E(BOND)=10.487 E(ANGL)=8.576 | | E(DIHE)=1.689 E(IMPR)=3.471 E(VDW )=4.645 E(ELEC)=15.040 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=1.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16440.618 E(kin)=739.640 temperature=51.289 | | Etotal =-17180.258 grad(E)=11.415 E(BOND)=751.538 E(ANGL)=366.438 | | E(DIHE)=2234.847 E(IMPR)=97.642 E(VDW )=1514.580 E(ELEC)=-22183.686 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=35.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.682 E(kin)=29.496 temperature=2.045 | | Etotal =92.097 grad(E)=0.538 E(BOND)=18.502 E(ANGL)=17.622 | | E(DIHE)=2.790 E(IMPR)=4.714 E(VDW )=35.891 E(ELEC)=92.810 | | E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16481.888 E(kin)=711.302 temperature=49.324 | | Etotal =-17193.190 grad(E)=11.411 E(BOND)=754.816 E(ANGL)=381.785 | | E(DIHE)=2239.189 E(IMPR)=92.793 E(VDW )=1534.031 E(ELEC)=-22235.607 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=36.598 | | 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)=-16496.060 E(kin)=717.148 temperature=49.729 | | Etotal =-17213.208 grad(E)=11.207 E(BOND)=744.999 E(ANGL)=365.310 | | E(DIHE)=2236.095 E(IMPR)=93.066 E(VDW )=1523.235 E(ELEC)=-22215.789 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=36.941 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.498 E(kin)=6.622 temperature=0.459 | | Etotal =10.313 grad(E)=0.165 E(BOND)=13.337 E(ANGL)=8.859 | | E(DIHE)=2.401 E(IMPR)=1.996 E(VDW )=7.574 E(ELEC)=16.049 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=0.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16454.478 E(kin)=734.017 temperature=50.899 | | Etotal =-17188.495 grad(E)=11.363 E(BOND)=749.904 E(ANGL)=366.156 | | E(DIHE)=2235.159 E(IMPR)=96.498 E(VDW )=1516.744 E(ELEC)=-22191.712 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=36.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.949 E(kin)=27.538 temperature=1.910 | | Etotal =81.189 grad(E)=0.482 E(BOND)=17.585 E(ANGL)=15.898 | | E(DIHE)=2.751 E(IMPR)=4.647 E(VDW )=31.536 E(ELEC)=81.963 | | E(HARM)=0.000 E(CDIH)=0.536 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 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: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 SELRPN: 779 atoms have been selected out of 4838 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 SELRPN: 4838 atoms have been selected out of 4838 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: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 SELRPN: 11 atoms have been selected out of 4838 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: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 SELRPN: 9 atoms have been selected out of 4838 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: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 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 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 SELRPN: 6 atoms have been selected out of 4838 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 96 atoms have been selected out of 4838 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 SELRPN: 101 atoms have been selected out of 4838 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4838 atoms have been selected out of 4838 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= 14514 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 velocity [A/ps] : 0.00002 -0.01303 -0.00787 ang. mom. [amu A/ps] : -15808.10266 -53788.42374 -30286.71157 kin. ener. [Kcal/mol] : 0.06696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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)=-16832.277 E(kin)=360.913 temperature=25.027 | | Etotal =-17193.190 grad(E)=11.411 E(BOND)=754.816 E(ANGL)=381.785 | | E(DIHE)=2239.189 E(IMPR)=92.793 E(VDW )=1534.031 E(ELEC)=-22235.607 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=36.598 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17226.298 E(kin)=376.603 temperature=26.115 | | Etotal =-17602.901 grad(E)=7.827 E(BOND)=665.928 E(ANGL)=277.261 | | E(DIHE)=2229.389 E(IMPR)=78.771 E(VDW )=1539.425 E(ELEC)=-22429.845 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=33.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17088.270 E(kin)=408.628 temperature=28.336 | | Etotal =-17496.898 grad(E)=8.554 E(BOND)=671.155 E(ANGL)=302.802 | | E(DIHE)=2232.367 E(IMPR)=80.457 E(VDW )=1505.376 E(ELEC)=-22326.810 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=34.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.546 E(kin)=29.491 temperature=2.045 | | Etotal =96.036 grad(E)=0.766 E(BOND)=19.032 E(ANGL)=19.598 | | E(DIHE)=2.223 E(IMPR)=3.033 E(VDW )=15.862 E(ELEC)=62.736 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=0.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17277.470 E(kin)=368.176 temperature=25.530 | | Etotal =-17645.646 grad(E)=7.318 E(BOND)=666.763 E(ANGL)=265.898 | | E(DIHE)=2228.685 E(IMPR)=80.897 E(VDW )=1607.058 E(ELEC)=-22530.924 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=33.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17254.197 E(kin)=366.426 temperature=25.409 | | Etotal =-17620.623 grad(E)=7.737 E(BOND)=657.433 E(ANGL)=279.900 | | E(DIHE)=2230.112 E(IMPR)=78.886 E(VDW )=1596.052 E(ELEC)=-22499.373 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=33.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.815 E(kin)=8.577 temperature=0.595 | | Etotal =15.891 grad(E)=0.339 E(BOND)=12.508 E(ANGL)=8.318 | | E(DIHE)=1.550 E(IMPR)=1.614 E(VDW )=21.019 E(ELEC)=32.152 | | E(HARM)=0.000 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=0.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17171.233 E(kin)=387.527 temperature=26.872 | | Etotal =-17558.760 grad(E)=8.145 E(BOND)=664.294 E(ANGL)=291.351 | | E(DIHE)=2231.239 E(IMPR)=79.672 E(VDW )=1550.714 E(ELEC)=-22413.091 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=34.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.845 E(kin)=30.281 temperature=2.100 | | Etotal =92.545 grad(E)=0.720 E(BOND)=17.504 E(ANGL)=18.915 | | E(DIHE)=2.224 E(IMPR)=2.553 E(VDW )=49.012 E(ELEC)=99.646 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.015 | | 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 668826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17267.436 E(kin)=366.604 temperature=25.421 | | Etotal =-17634.040 grad(E)=7.601 E(BOND)=657.110 E(ANGL)=278.890 | | E(DIHE)=2227.318 E(IMPR)=80.697 E(VDW )=1625.184 E(ELEC)=-22540.642 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=35.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17274.199 E(kin)=359.469 temperature=24.927 | | Etotal =-17633.668 grad(E)=7.642 E(BOND)=654.885 E(ANGL)=278.176 | | E(DIHE)=2229.154 E(IMPR)=80.575 E(VDW )=1614.797 E(ELEC)=-22527.647 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=33.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.614 E(kin)=6.631 temperature=0.460 | | Etotal =8.347 grad(E)=0.257 E(BOND)=10.229 E(ANGL)=6.496 | | E(DIHE)=1.783 E(IMPR)=1.567 E(VDW )=8.105 E(ELEC)=11.653 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=0.973 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17205.555 E(kin)=378.174 temperature=26.224 | | Etotal =-17583.729 grad(E)=7.978 E(BOND)=661.158 E(ANGL)=286.959 | | E(DIHE)=2230.544 E(IMPR)=79.973 E(VDW )=1572.075 E(ELEC)=-22451.277 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=34.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.532 E(kin)=28.300 temperature=1.962 | | Etotal =83.546 grad(E)=0.651 E(BOND)=16.088 E(ANGL)=17.063 | | E(DIHE)=2.307 E(IMPR)=2.312 E(VDW )=50.358 E(ELEC)=97.883 | | E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=1.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17235.135 E(kin)=349.200 temperature=24.215 | | Etotal =-17584.335 grad(E)=8.137 E(BOND)=671.502 E(ANGL)=301.519 | | E(DIHE)=2226.679 E(IMPR)=83.150 E(VDW )=1611.101 E(ELEC)=-22514.709 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=33.959 | | 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)=-17255.885 E(kin)=356.389 temperature=24.713 | | Etotal =-17612.274 grad(E)=7.742 E(BOND)=656.932 E(ANGL)=282.137 | | E(DIHE)=2226.845 E(IMPR)=81.711 E(VDW )=1606.881 E(ELEC)=-22503.452 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=34.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.248 E(kin)=5.055 temperature=0.351 | | Etotal =12.133 grad(E)=0.193 E(BOND)=11.174 E(ANGL)=5.315 | | E(DIHE)=1.110 E(IMPR)=0.870 E(VDW )=6.596 E(ELEC)=11.179 | | E(HARM)=0.000 E(CDIH)=0.269 E(NCS )=0.000 E(NOE )=1.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17218.138 E(kin)=372.728 temperature=25.846 | | Etotal =-17590.866 grad(E)=7.919 E(BOND)=660.101 E(ANGL)=285.754 | | E(DIHE)=2229.619 E(IMPR)=80.407 E(VDW )=1580.776 E(ELEC)=-22464.320 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=34.154 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.595 E(kin)=26.382 temperature=1.829 | | Etotal =73.651 grad(E)=0.581 E(BOND)=15.122 E(ANGL)=15.159 | | E(DIHE)=2.620 E(IMPR)=2.183 E(VDW )=46.260 E(ELEC)=87.906 | | E(HARM)=0.000 E(CDIH)=0.357 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.87516 -0.06421 -20.86851 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= 14514 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17584.335 grad(E)=8.137 E(BOND)=671.502 E(ANGL)=301.519 | | E(DIHE)=2226.679 E(IMPR)=83.150 E(VDW )=1611.101 E(ELEC)=-22514.709 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=33.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17592.331 grad(E)=7.858 E(BOND)=667.387 E(ANGL)=297.784 | | E(DIHE)=2226.659 E(IMPR)=82.729 E(VDW )=1610.967 E(ELEC)=-22514.263 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=33.953 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17651.687 grad(E)=5.492 E(BOND)=635.668 E(ANGL)=270.593 | | E(DIHE)=2226.525 E(IMPR)=79.636 E(VDW )=1609.864 E(ELEC)=-22510.240 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=33.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.389 grad(E)=3.800 E(BOND)=600.140 E(ANGL)=251.197 | | E(DIHE)=2226.507 E(IMPR)=77.241 E(VDW )=1608.131 E(ELEC)=-22501.739 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=33.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17732.330 grad(E)=3.969 E(BOND)=581.950 E(ANGL)=241.717 | | E(DIHE)=2226.901 E(IMPR)=78.043 E(VDW )=1606.221 E(ELEC)=-22503.136 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=33.581 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17733.147 grad(E)=4.682 E(BOND)=580.106 E(ANGL)=240.408 | | E(DIHE)=2227.001 E(IMPR)=80.907 E(VDW )=1605.884 E(ELEC)=-22503.407 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=33.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17752.542 grad(E)=3.728 E(BOND)=579.241 E(ANGL)=234.583 | | E(DIHE)=2226.912 E(IMPR)=75.641 E(VDW )=1603.351 E(ELEC)=-22508.043 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=33.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-17755.610 grad(E)=2.411 E(BOND)=576.908 E(ANGL)=234.952 | | E(DIHE)=2226.915 E(IMPR)=72.631 E(VDW )=1603.969 E(ELEC)=-22506.792 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=33.323 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-17764.969 grad(E)=1.815 E(BOND)=574.089 E(ANGL)=232.771 | | E(DIHE)=2226.958 E(IMPR)=70.987 E(VDW )=1603.154 E(ELEC)=-22508.593 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=33.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-17769.532 grad(E)=2.756 E(BOND)=572.451 E(ANGL)=231.124 | | E(DIHE)=2227.157 E(IMPR)=73.060 E(VDW )=1602.144 E(ELEC)=-22511.003 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=33.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17784.987 grad(E)=2.568 E(BOND)=569.351 E(ANGL)=227.555 | | E(DIHE)=2227.013 E(IMPR)=71.061 E(VDW )=1599.961 E(ELEC)=-22515.324 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=33.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17785.182 grad(E)=2.868 E(BOND)=569.434 E(ANGL)=227.387 | | E(DIHE)=2227.006 E(IMPR)=71.751 E(VDW )=1599.718 E(ELEC)=-22515.865 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=33.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17795.240 grad(E)=3.560 E(BOND)=568.402 E(ANGL)=223.841 | | E(DIHE)=2226.926 E(IMPR)=74.205 E(VDW )=1597.292 E(ELEC)=-22521.296 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=33.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-17796.713 grad(E)=2.515 E(BOND)=567.862 E(ANGL)=224.227 | | E(DIHE)=2226.907 E(IMPR)=70.937 E(VDW )=1597.854 E(ELEC)=-22519.874 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=33.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.876 grad(E)=2.266 E(BOND)=567.409 E(ANGL)=221.140 | | E(DIHE)=2227.030 E(IMPR)=69.764 E(VDW )=1596.326 E(ELEC)=-22525.074 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=33.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-17808.673 grad(E)=2.926 E(BOND)=568.102 E(ANGL)=220.548 | | E(DIHE)=2227.092 E(IMPR)=70.986 E(VDW )=1595.871 E(ELEC)=-22526.873 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=33.399 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.829 grad(E)=2.901 E(BOND)=570.449 E(ANGL)=218.045 | | E(DIHE)=2227.371 E(IMPR)=71.048 E(VDW )=1594.236 E(ELEC)=-22536.808 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=33.531 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17819.879 grad(E)=2.712 E(BOND)=570.176 E(ANGL)=218.117 | | E(DIHE)=2227.349 E(IMPR)=70.533 E(VDW )=1594.319 E(ELEC)=-22536.186 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=33.521 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.608 grad(E)=1.747 E(BOND)=570.774 E(ANGL)=216.710 | | E(DIHE)=2227.332 E(IMPR)=68.736 E(VDW )=1593.135 E(ELEC)=-22546.234 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=33.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17836.641 grad(E)=2.284 E(BOND)=573.809 E(ANGL)=217.441 | | E(DIHE)=2227.388 E(IMPR)=69.676 E(VDW )=1592.583 E(ELEC)=-22553.639 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=33.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17847.342 grad(E)=2.764 E(BOND)=575.187 E(ANGL)=216.218 | | E(DIHE)=2227.435 E(IMPR)=71.249 E(VDW )=1591.193 E(ELEC)=-22564.725 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=34.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17847.450 grad(E)=2.504 E(BOND)=574.732 E(ANGL)=216.178 | | E(DIHE)=2227.423 E(IMPR)=70.558 E(VDW )=1591.283 E(ELEC)=-22563.721 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=33.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17851.294 grad(E)=3.240 E(BOND)=578.533 E(ANGL)=215.859 | | E(DIHE)=2227.520 E(IMPR)=71.779 E(VDW )=1590.285 E(ELEC)=-22571.466 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=34.110 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17854.022 grad(E)=1.709 E(BOND)=576.072 E(ANGL)=215.452 | | E(DIHE)=2227.465 E(IMPR)=68.709 E(VDW )=1590.581 E(ELEC)=-22568.440 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=34.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17858.607 grad(E)=1.222 E(BOND)=575.239 E(ANGL)=214.298 | | E(DIHE)=2227.343 E(IMPR)=67.960 E(VDW )=1590.064 E(ELEC)=-22569.680 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=34.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17860.128 grad(E)=1.747 E(BOND)=575.209 E(ANGL)=213.574 | | E(DIHE)=2227.260 E(IMPR)=68.906 E(VDW )=1589.620 E(ELEC)=-22570.907 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=34.071 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17867.514 grad(E)=1.648 E(BOND)=573.599 E(ANGL)=212.730 | | E(DIHE)=2227.108 E(IMPR)=68.553 E(VDW )=1588.531 E(ELEC)=-22574.272 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=34.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17867.853 grad(E)=2.033 E(BOND)=573.611 E(ANGL)=212.817 | | E(DIHE)=2227.080 E(IMPR)=69.251 E(VDW )=1588.296 E(ELEC)=-22575.160 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=34.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17874.181 grad(E)=2.265 E(BOND)=572.262 E(ANGL)=213.842 | | E(DIHE)=2226.978 E(IMPR)=70.256 E(VDW )=1587.234 E(ELEC)=-22580.988 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=34.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17874.395 grad(E)=1.893 E(BOND)=572.241 E(ANGL)=213.533 | | E(DIHE)=2226.987 E(IMPR)=69.351 E(VDW )=1587.360 E(ELEC)=-22580.099 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=34.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17880.238 grad(E)=1.651 E(BOND)=571.360 E(ANGL)=214.040 | | E(DIHE)=2226.917 E(IMPR)=68.981 E(VDW )=1586.641 E(ELEC)=-22584.442 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=34.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17880.243 grad(E)=1.701 E(BOND)=571.387 E(ANGL)=214.085 | | E(DIHE)=2226.917 E(IMPR)=69.055 E(VDW )=1586.624 E(ELEC)=-22584.577 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=34.206 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17882.349 grad(E)=2.405 E(BOND)=571.057 E(ANGL)=213.721 | | E(DIHE)=2226.994 E(IMPR)=70.182 E(VDW )=1586.116 E(ELEC)=-22586.648 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17883.284 grad(E)=1.424 E(BOND)=570.931 E(ANGL)=213.703 | | E(DIHE)=2226.962 E(IMPR)=68.526 E(VDW )=1586.271 E(ELEC)=-22585.912 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17886.629 grad(E)=1.030 E(BOND)=569.934 E(ANGL)=212.661 | | E(DIHE)=2226.964 E(IMPR)=67.922 E(VDW )=1586.031 E(ELEC)=-22586.283 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=34.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17888.254 grad(E)=1.472 E(BOND)=569.475 E(ANGL)=211.902 | | E(DIHE)=2227.007 E(IMPR)=68.269 E(VDW )=1585.793 E(ELEC)=-22586.766 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17893.214 grad(E)=1.855 E(BOND)=569.516 E(ANGL)=211.513 | | E(DIHE)=2226.752 E(IMPR)=68.871 E(VDW )=1585.434 E(ELEC)=-22590.938 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=33.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17893.214 grad(E)=1.852 E(BOND)=569.514 E(ANGL)=211.512 | | E(DIHE)=2226.753 E(IMPR)=68.865 E(VDW )=1585.434 E(ELEC)=-22590.930 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=33.571 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17897.469 grad(E)=1.673 E(BOND)=571.515 E(ANGL)=212.121 | | E(DIHE)=2226.620 E(IMPR)=68.798 E(VDW )=1585.172 E(ELEC)=-22597.008 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=33.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17897.557 grad(E)=1.446 E(BOND)=571.137 E(ANGL)=211.961 | | E(DIHE)=2226.633 E(IMPR)=68.430 E(VDW )=1585.187 E(ELEC)=-22596.254 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=33.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17901.416 grad(E)=1.044 E(BOND)=572.111 E(ANGL)=211.667 | | E(DIHE)=2226.440 E(IMPR)=68.222 E(VDW )=1585.130 E(ELEC)=-22600.284 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=33.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17902.454 grad(E)=1.488 E(BOND)=573.613 E(ANGL)=211.801 | | E(DIHE)=2226.302 E(IMPR)=69.102 E(VDW )=1585.164 E(ELEC)=-22603.706 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=33.101 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17905.463 grad(E)=2.057 E(BOND)=575.239 E(ANGL)=211.121 | | E(DIHE)=2225.912 E(IMPR)=70.602 E(VDW )=1585.738 E(ELEC)=-22609.223 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=32.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17905.988 grad(E)=1.426 E(BOND)=574.508 E(ANGL)=211.141 | | E(DIHE)=2226.012 E(IMPR)=69.332 E(VDW )=1585.541 E(ELEC)=-22607.696 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=32.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17909.688 grad(E)=1.149 E(BOND)=574.293 E(ANGL)=210.349 | | E(DIHE)=2226.107 E(IMPR)=68.669 E(VDW )=1586.123 E(ELEC)=-22610.213 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=32.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17909.762 grad(E)=1.315 E(BOND)=574.402 E(ANGL)=210.304 | | E(DIHE)=2226.128 E(IMPR)=68.831 E(VDW )=1586.234 E(ELEC)=-22610.618 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=32.902 | | 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 =-17912.574 grad(E)=1.602 E(BOND)=574.744 E(ANGL)=209.996 | | E(DIHE)=2226.063 E(IMPR)=68.780 E(VDW )=1586.863 E(ELEC)=-22613.880 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=32.855 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17912.617 grad(E)=1.420 E(BOND)=574.631 E(ANGL)=209.984 | | E(DIHE)=2226.067 E(IMPR)=68.571 E(VDW )=1586.785 E(ELEC)=-22613.524 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=32.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17914.957 grad(E)=1.438 E(BOND)=575.393 E(ANGL)=210.192 | | E(DIHE)=2225.880 E(IMPR)=68.548 E(VDW )=1587.409 E(ELEC)=-22617.256 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=32.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17915.036 grad(E)=1.199 E(BOND)=575.196 E(ANGL)=210.109 | | E(DIHE)=2225.906 E(IMPR)=68.262 E(VDW )=1587.304 E(ELEC)=-22616.687 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=32.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17917.654 grad(E)=0.842 E(BOND)=575.094 E(ANGL)=210.100 | | E(DIHE)=2225.776 E(IMPR)=67.860 E(VDW )=1587.726 E(ELEC)=-22619.137 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=32.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-17918.621 grad(E)=1.176 E(BOND)=575.542 E(ANGL)=210.472 | | E(DIHE)=2225.665 E(IMPR)=68.227 E(VDW )=1588.246 E(ELEC)=-22621.774 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=32.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17921.589 grad(E)=1.656 E(BOND)=573.860 E(ANGL)=210.023 | | E(DIHE)=2225.518 E(IMPR)=68.784 E(VDW )=1589.331 E(ELEC)=-22624.064 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=32.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17921.648 grad(E)=1.447 E(BOND)=573.963 E(ANGL)=210.010 | | E(DIHE)=2225.533 E(IMPR)=68.484 E(VDW )=1589.185 E(ELEC)=-22623.786 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=32.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17923.864 grad(E)=1.331 E(BOND)=572.735 E(ANGL)=209.724 | | E(DIHE)=2225.400 E(IMPR)=68.215 E(VDW )=1590.333 E(ELEC)=-22625.245 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=32.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17924.035 grad(E)=1.004 E(BOND)=572.866 E(ANGL)=209.697 | | E(DIHE)=2225.424 E(IMPR)=67.874 E(VDW )=1590.074 E(ELEC)=-22624.939 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17925.790 grad(E)=0.692 E(BOND)=572.444 E(ANGL)=209.412 | | E(DIHE)=2225.251 E(IMPR)=67.699 E(VDW )=1590.564 E(ELEC)=-22626.218 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=32.961 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17926.478 grad(E)=0.937 E(BOND)=572.431 E(ANGL)=209.372 | | E(DIHE)=2225.071 E(IMPR)=67.981 E(VDW )=1591.154 E(ELEC)=-22627.661 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=33.011 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17928.074 grad(E)=1.367 E(BOND)=572.864 E(ANGL)=209.748 | | E(DIHE)=2224.948 E(IMPR)=68.400 E(VDW )=1592.570 E(ELEC)=-22631.887 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17928.181 grad(E)=1.077 E(BOND)=572.690 E(ANGL)=209.618 | | E(DIHE)=2224.970 E(IMPR)=68.046 E(VDW )=1592.278 E(ELEC)=-22631.041 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=33.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17930.130 grad(E)=0.943 E(BOND)=573.088 E(ANGL)=209.826 | | E(DIHE)=2224.833 E(IMPR)=68.003 E(VDW )=1593.662 E(ELEC)=-22634.823 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=33.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17930.171 grad(E)=1.087 E(BOND)=573.223 E(ANGL)=209.907 | | E(DIHE)=2224.812 E(IMPR)=68.158 E(VDW )=1593.903 E(ELEC)=-22635.460 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=33.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17932.160 grad(E)=1.185 E(BOND)=573.509 E(ANGL)=209.355 | | E(DIHE)=2224.909 E(IMPR)=68.177 E(VDW )=1595.685 E(ELEC)=-22639.141 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=33.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17932.160 grad(E)=1.184 E(BOND)=573.508 E(ANGL)=209.355 | | E(DIHE)=2224.909 E(IMPR)=68.177 E(VDW )=1595.684 E(ELEC)=-22639.139 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=33.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17934.023 grad(E)=1.058 E(BOND)=573.718 E(ANGL)=208.464 | | E(DIHE)=2225.117 E(IMPR)=67.995 E(VDW )=1597.518 E(ELEC)=-22642.288 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=33.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17934.030 grad(E)=0.992 E(BOND)=573.682 E(ANGL)=208.500 | | E(DIHE)=2225.104 E(IMPR)=67.932 E(VDW )=1597.405 E(ELEC)=-22642.100 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=33.274 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.768 grad(E)=0.671 E(BOND)=573.714 E(ANGL)=208.051 | | E(DIHE)=2224.992 E(IMPR)=67.726 E(VDW )=1598.651 E(ELEC)=-22644.436 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=33.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17935.976 grad(E)=0.871 E(BOND)=573.916 E(ANGL)=207.943 | | E(DIHE)=2224.945 E(IMPR)=67.935 E(VDW )=1599.275 E(ELEC)=-22645.568 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=33.384 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17937.538 grad(E)=1.054 E(BOND)=574.152 E(ANGL)=208.258 | | E(DIHE)=2224.941 E(IMPR)=67.908 E(VDW )=1600.889 E(ELEC)=-22649.281 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=33.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.540 grad(E)=1.095 E(BOND)=574.174 E(ANGL)=208.279 | | E(DIHE)=2224.941 E(IMPR)=67.941 E(VDW )=1600.954 E(ELEC)=-22649.426 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=33.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.131 grad(E)=0.865 E(BOND)=574.782 E(ANGL)=208.815 | | E(DIHE)=2224.916 E(IMPR)=67.634 E(VDW )=1602.684 E(ELEC)=-22653.586 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=33.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17939.131 grad(E)=0.880 E(BOND)=574.799 E(ANGL)=208.828 | | E(DIHE)=2224.915 E(IMPR)=67.646 E(VDW )=1602.715 E(ELEC)=-22653.660 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=33.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17940.655 grad(E)=0.613 E(BOND)=574.785 E(ANGL)=208.606 | | E(DIHE)=2224.738 E(IMPR)=67.473 E(VDW )=1603.836 E(ELEC)=-22655.773 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=33.575 | | 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= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-17941.109 grad(E)=0.851 E(BOND)=575.105 E(ANGL)=208.601 | | E(DIHE)=2224.584 E(IMPR)=67.670 E(VDW )=1604.898 E(ELEC)=-22657.712 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=33.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-17942.249 grad(E)=1.345 E(BOND)=574.181 E(ANGL)=208.084 | | E(DIHE)=2224.328 E(IMPR)=68.200 E(VDW )=1606.927 E(ELEC)=-22659.764 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=33.586 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17942.445 grad(E)=0.944 E(BOND)=574.339 E(ANGL)=208.163 | | E(DIHE)=2224.394 E(IMPR)=67.725 E(VDW )=1606.353 E(ELEC)=-22659.197 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=33.586 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17943.923 grad(E)=0.781 E(BOND)=573.327 E(ANGL)=208.030 | | E(DIHE)=2224.397 E(IMPR)=67.400 E(VDW )=1607.779 E(ELEC)=-22660.609 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=33.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17943.940 grad(E)=0.866 E(BOND)=573.248 E(ANGL)=208.042 | | E(DIHE)=2224.399 E(IMPR)=67.444 E(VDW )=1607.953 E(ELEC)=-22660.777 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=33.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17945.026 grad(E)=1.031 E(BOND)=572.871 E(ANGL)=208.346 | | E(DIHE)=2224.484 E(IMPR)=67.470 E(VDW )=1609.277 E(ELEC)=-22663.183 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=33.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17945.048 grad(E)=0.900 E(BOND)=572.889 E(ANGL)=208.291 | | E(DIHE)=2224.472 E(IMPR)=67.365 E(VDW )=1609.113 E(ELEC)=-22662.890 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=33.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17946.187 grad(E)=0.765 E(BOND)=573.115 E(ANGL)=208.738 | | E(DIHE)=2224.494 E(IMPR)=67.255 E(VDW )=1610.243 E(ELEC)=-22665.705 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=33.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17946.188 grad(E)=0.786 E(BOND)=573.128 E(ANGL)=208.756 | | E(DIHE)=2224.494 E(IMPR)=67.271 E(VDW )=1610.277 E(ELEC)=-22665.787 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=33.543 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.372 grad(E)=0.585 E(BOND)=573.403 E(ANGL)=208.849 | | E(DIHE)=2224.468 E(IMPR)=66.991 E(VDW )=1611.092 E(ELEC)=-22667.813 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=33.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17947.552 grad(E)=0.799 E(BOND)=573.688 E(ANGL)=208.987 | | E(DIHE)=2224.460 E(IMPR)=67.087 E(VDW )=1611.569 E(ELEC)=-22668.966 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=33.468 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17948.683 grad(E)=1.094 E(BOND)=573.692 E(ANGL)=208.655 | | E(DIHE)=2224.371 E(IMPR)=67.221 E(VDW )=1612.801 E(ELEC)=-22670.947 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=33.373 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17948.717 grad(E)=0.928 E(BOND)=573.649 E(ANGL)=208.673 | | E(DIHE)=2224.383 E(IMPR)=67.084 E(VDW )=1612.617 E(ELEC)=-22670.659 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=33.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17949.943 grad(E)=0.707 E(BOND)=573.816 E(ANGL)=208.432 | | E(DIHE)=2224.274 E(IMPR)=66.855 E(VDW )=1613.713 E(ELEC)=-22672.493 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=33.305 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17949.946 grad(E)=0.744 E(BOND)=573.839 E(ANGL)=208.429 | | E(DIHE)=2224.268 E(IMPR)=66.880 E(VDW )=1613.775 E(ELEC)=-22672.593 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=33.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.113 grad(E)=0.534 E(BOND)=574.319 E(ANGL)=208.361 | | E(DIHE)=2224.320 E(IMPR)=66.711 E(VDW )=1614.542 E(ELEC)=-22674.776 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=33.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.448 grad(E)=0.760 E(BOND)=575.000 E(ANGL)=208.467 | | E(DIHE)=2224.375 E(IMPR)=66.806 E(VDW )=1615.250 E(ELEC)=-22676.724 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=33.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-17952.040 grad(E)=1.372 E(BOND)=576.572 E(ANGL)=209.079 | | E(DIHE)=2224.212 E(IMPR)=67.537 E(VDW )=1616.934 E(ELEC)=-22681.608 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=33.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17952.383 grad(E)=0.807 E(BOND)=575.884 E(ANGL)=208.784 | | E(DIHE)=2224.270 E(IMPR)=66.873 E(VDW )=1616.287 E(ELEC)=-22679.769 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=33.105 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.512 grad(E)=0.620 E(BOND)=576.355 E(ANGL)=209.057 | | E(DIHE)=2224.111 E(IMPR)=66.693 E(VDW )=1617.398 E(ELEC)=-22682.286 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=33.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17953.562 grad(E)=0.751 E(BOND)=576.554 E(ANGL)=209.171 | | E(DIHE)=2224.071 E(IMPR)=66.757 E(VDW )=1617.693 E(ELEC)=-22682.941 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=33.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17954.274 grad(E)=1.105 E(BOND)=576.179 E(ANGL)=209.072 | | E(DIHE)=2224.054 E(IMPR)=66.980 E(VDW )=1618.826 E(ELEC)=-22684.425 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=32.936 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17954.346 grad(E)=0.831 E(BOND)=576.231 E(ANGL)=209.071 | | E(DIHE)=2224.057 E(IMPR)=66.758 E(VDW )=1618.559 E(ELEC)=-22684.082 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=32.951 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17955.397 grad(E)=0.535 E(BOND)=575.570 E(ANGL)=208.842 | | E(DIHE)=2224.111 E(IMPR)=66.576 E(VDW )=1619.365 E(ELEC)=-22684.884 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=32.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17955.536 grad(E)=0.687 E(BOND)=575.341 E(ANGL)=208.804 | | E(DIHE)=2224.145 E(IMPR)=66.671 E(VDW )=1619.794 E(ELEC)=-22685.295 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=32.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.643 grad(E)=0.513 E(BOND)=575.159 E(ANGL)=208.801 | | E(DIHE)=2224.149 E(IMPR)=66.564 E(VDW )=1620.714 E(ELEC)=-22687.038 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=32.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17956.813 grad(E)=0.704 E(BOND)=575.189 E(ANGL)=208.894 | | E(DIHE)=2224.161 E(IMPR)=66.706 E(VDW )=1621.257 E(ELEC)=-22688.036 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=32.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-17957.683 grad(E)=1.072 E(BOND)=575.599 E(ANGL)=209.436 | | E(DIHE)=2224.214 E(IMPR)=67.014 E(VDW )=1622.786 E(ELEC)=-22691.727 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=32.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17957.781 grad(E)=0.796 E(BOND)=575.430 E(ANGL)=209.252 | | E(DIHE)=2224.197 E(IMPR)=66.768 E(VDW )=1622.410 E(ELEC)=-22690.837 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=32.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.530 grad(E)=0.826 E(BOND)=575.477 E(ANGL)=209.537 | | E(DIHE)=2224.339 E(IMPR)=66.889 E(VDW )=1623.498 E(ELEC)=-22693.268 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=32.876 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17958.571 grad(E)=0.658 E(BOND)=575.437 E(ANGL)=209.462 | | E(DIHE)=2224.311 E(IMPR)=66.749 E(VDW )=1623.294 E(ELEC)=-22692.819 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=32.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.371 grad(E)=0.461 E(BOND)=574.973 E(ANGL)=209.347 | | E(DIHE)=2224.423 E(IMPR)=66.558 E(VDW )=1623.874 E(ELEC)=-22693.572 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=32.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.622 grad(E)=0.644 E(BOND)=574.701 E(ANGL)=209.355 | | E(DIHE)=2224.536 E(IMPR)=66.569 E(VDW )=1624.440 E(ELEC)=-22694.285 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=32.955 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17960.215 grad(E)=1.094 E(BOND)=574.403 E(ANGL)=209.094 | | E(DIHE)=2224.559 E(IMPR)=66.816 E(VDW )=1625.664 E(ELEC)=-22695.904 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=33.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17960.334 grad(E)=0.755 E(BOND)=574.442 E(ANGL)=209.134 | | E(DIHE)=2224.551 E(IMPR)=66.546 E(VDW )=1625.304 E(ELEC)=-22695.436 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=33.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17961.219 grad(E)=0.541 E(BOND)=574.578 E(ANGL)=208.966 | | E(DIHE)=2224.560 E(IMPR)=66.387 E(VDW )=1626.217 E(ELEC)=-22697.105 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=33.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17961.275 grad(E)=0.672 E(BOND)=574.685 E(ANGL)=208.953 | | E(DIHE)=2224.565 E(IMPR)=66.449 E(VDW )=1626.513 E(ELEC)=-22697.636 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=33.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17961.928 grad(E)=0.840 E(BOND)=575.239 E(ANGL)=208.919 | | E(DIHE)=2224.670 E(IMPR)=66.675 E(VDW )=1627.519 E(ELEC)=-22700.182 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=33.129 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17961.937 grad(E)=0.747 E(BOND)=575.168 E(ANGL)=208.914 | | E(DIHE)=2224.658 E(IMPR)=66.595 E(VDW )=1627.410 E(ELEC)=-22699.910 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=33.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.829 grad(E)=0.486 E(BOND)=575.650 E(ANGL)=208.867 | | E(DIHE)=2224.760 E(IMPR)=66.582 E(VDW )=1628.317 E(ELEC)=-22702.258 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=33.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17962.950 grad(E)=0.627 E(BOND)=576.004 E(ANGL)=208.910 | | E(DIHE)=2224.816 E(IMPR)=66.741 E(VDW )=1628.804 E(ELEC)=-22703.496 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=33.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17963.894 grad(E)=0.521 E(BOND)=575.906 E(ANGL)=208.554 | | E(DIHE)=2224.747 E(IMPR)=66.807 E(VDW )=1629.727 E(ELEC)=-22704.939 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=33.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17964.004 grad(E)=0.707 E(BOND)=575.960 E(ANGL)=208.454 | | E(DIHE)=2224.717 E(IMPR)=66.989 E(VDW )=1630.177 E(ELEC)=-22705.625 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=33.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17964.288 grad(E)=1.226 E(BOND)=576.025 E(ANGL)=208.230 | | E(DIHE)=2224.430 E(IMPR)=67.643 E(VDW )=1631.526 E(ELEC)=-22707.472 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=33.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17964.613 grad(E)=0.645 E(BOND)=575.926 E(ANGL)=208.279 | | E(DIHE)=2224.549 E(IMPR)=67.052 E(VDW )=1630.950 E(ELEC)=-22706.695 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=33.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17965.344 grad(E)=0.453 E(BOND)=575.868 E(ANGL)=208.250 | | E(DIHE)=2224.482 E(IMPR)=66.850 E(VDW )=1631.627 E(ELEC)=-22707.724 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=33.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17965.509 grad(E)=0.628 E(BOND)=575.941 E(ANGL)=208.301 | | E(DIHE)=2224.436 E(IMPR)=66.873 E(VDW )=1632.145 E(ELEC)=-22708.495 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=33.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17966.328 grad(E)=0.705 E(BOND)=576.144 E(ANGL)=208.492 | | E(DIHE)=2224.518 E(IMPR)=66.793 E(VDW )=1633.384 E(ELEC)=-22710.977 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17966.328 grad(E)=0.685 E(BOND)=576.133 E(ANGL)=208.483 | | E(DIHE)=2224.515 E(IMPR)=66.781 E(VDW )=1633.348 E(ELEC)=-22710.905 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.110 grad(E)=0.716 E(BOND)=576.157 E(ANGL)=208.398 | | E(DIHE)=2224.564 E(IMPR)=66.780 E(VDW )=1634.612 E(ELEC)=-22712.983 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=33.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17967.112 grad(E)=0.684 E(BOND)=576.148 E(ANGL)=208.397 | | E(DIHE)=2224.561 E(IMPR)=66.759 E(VDW )=1634.556 E(ELEC)=-22712.892 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=33.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.862 grad(E)=0.727 E(BOND)=575.716 E(ANGL)=208.008 | | E(DIHE)=2224.339 E(IMPR)=66.929 E(VDW )=1635.808 E(ELEC)=-22714.008 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=33.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17967.863 grad(E)=0.697 E(BOND)=575.727 E(ANGL)=208.019 | | E(DIHE)=2224.348 E(IMPR)=66.903 E(VDW )=1635.756 E(ELEC)=-22713.963 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=33.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17968.481 grad(E)=0.754 E(BOND)=575.094 E(ANGL)=207.637 | | E(DIHE)=2224.131 E(IMPR)=67.071 E(VDW )=1636.962 E(ELEC)=-22714.673 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=33.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17968.501 grad(E)=0.632 E(BOND)=575.168 E(ANGL)=207.680 | | E(DIHE)=2224.163 E(IMPR)=66.972 E(VDW )=1636.778 E(ELEC)=-22714.566 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=33.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17969.185 grad(E)=0.425 E(BOND)=574.799 E(ANGL)=207.518 | | E(DIHE)=2224.224 E(IMPR)=66.723 E(VDW )=1637.571 E(ELEC)=-22715.288 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=33.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17969.254 grad(E)=0.542 E(BOND)=574.700 E(ANGL)=207.486 | | E(DIHE)=2224.254 E(IMPR)=66.732 E(VDW )=1637.920 E(ELEC)=-22715.600 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=33.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17969.999 grad(E)=0.458 E(BOND)=574.903 E(ANGL)=207.434 | | E(DIHE)=2224.306 E(IMPR)=66.654 E(VDW )=1638.706 E(ELEC)=-22717.266 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17970.101 grad(E)=0.638 E(BOND)=575.102 E(ANGL)=207.474 | | E(DIHE)=2224.337 E(IMPR)=66.733 E(VDW )=1639.131 E(ELEC)=-22718.150 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=33.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17970.457 grad(E)=1.077 E(BOND)=575.728 E(ANGL)=207.483 | | E(DIHE)=2224.307 E(IMPR)=67.070 E(VDW )=1640.284 E(ELEC)=-22720.562 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=33.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17970.637 grad(E)=0.642 E(BOND)=575.454 E(ANGL)=207.448 | | E(DIHE)=2224.316 E(IMPR)=66.720 E(VDW )=1639.856 E(ELEC)=-22719.678 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=33.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17971.368 grad(E)=0.424 E(BOND)=575.661 E(ANGL)=207.271 | | E(DIHE)=2224.276 E(IMPR)=66.567 E(VDW )=1640.502 E(ELEC)=-22720.813 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=32.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17971.478 grad(E)=0.553 E(BOND)=575.880 E(ANGL)=207.235 | | E(DIHE)=2224.255 E(IMPR)=66.604 E(VDW )=1640.876 E(ELEC)=-22721.454 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=32.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17972.145 grad(E)=0.574 E(BOND)=575.924 E(ANGL)=207.058 | | E(DIHE)=2224.291 E(IMPR)=66.506 E(VDW )=1641.533 E(ELEC)=-22722.512 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=32.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17972.148 grad(E)=0.619 E(BOND)=575.939 E(ANGL)=207.051 | | E(DIHE)=2224.295 E(IMPR)=66.527 E(VDW )=1641.588 E(ELEC)=-22722.599 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=32.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17972.664 grad(E)=0.760 E(BOND)=576.199 E(ANGL)=207.104 | | E(DIHE)=2224.324 E(IMPR)=66.660 E(VDW )=1642.225 E(ELEC)=-22724.190 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=32.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17972.693 grad(E)=0.607 E(BOND)=576.125 E(ANGL)=207.078 | | E(DIHE)=2224.318 E(IMPR)=66.554 E(VDW )=1642.103 E(ELEC)=-22723.892 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=32.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17973.274 grad(E)=0.534 E(BOND)=576.491 E(ANGL)=207.293 | | E(DIHE)=2224.316 E(IMPR)=66.541 E(VDW )=1642.581 E(ELEC)=-22725.496 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=32.848 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17973.282 grad(E)=0.596 E(BOND)=576.552 E(ANGL)=207.330 | | E(DIHE)=2224.317 E(IMPR)=66.581 E(VDW )=1642.644 E(ELEC)=-22725.702 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=32.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17973.806 grad(E)=0.637 E(BOND)=576.901 E(ANGL)=207.540 | | E(DIHE)=2224.278 E(IMPR)=66.549 E(VDW )=1643.220 E(ELEC)=-22727.267 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=32.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17973.809 grad(E)=0.591 E(BOND)=576.868 E(ANGL)=207.520 | | E(DIHE)=2224.281 E(IMPR)=66.526 E(VDW )=1643.179 E(ELEC)=-22727.157 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=32.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17974.434 grad(E)=0.418 E(BOND)=576.840 E(ANGL)=207.475 | | E(DIHE)=2224.199 E(IMPR)=66.362 E(VDW )=1643.717 E(ELEC)=-22727.990 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=32.828 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17974.460 grad(E)=0.500 E(BOND)=576.869 E(ANGL)=207.486 | | E(DIHE)=2224.179 E(IMPR)=66.386 E(VDW )=1643.855 E(ELEC)=-22728.198 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=32.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17975.094 grad(E)=0.399 E(BOND)=576.392 E(ANGL)=207.107 | | E(DIHE)=2224.166 E(IMPR)=66.351 E(VDW )=1644.258 E(ELEC)=-22728.371 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=32.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17975.194 grad(E)=0.556 E(BOND)=576.210 E(ANGL)=206.947 | | E(DIHE)=2224.162 E(IMPR)=66.426 E(VDW )=1644.499 E(ELEC)=-22728.470 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=32.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17975.350 grad(E)=1.114 E(BOND)=576.026 E(ANGL)=206.781 | | E(DIHE)=2224.172 E(IMPR)=66.946 E(VDW )=1645.211 E(ELEC)=-22729.529 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=32.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17975.604 grad(E)=0.575 E(BOND)=576.062 E(ANGL)=206.823 | | E(DIHE)=2224.166 E(IMPR)=66.479 E(VDW )=1644.893 E(ELEC)=-22729.064 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=32.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17976.156 grad(E)=0.383 E(BOND)=576.146 E(ANGL)=206.942 | | E(DIHE)=2224.138 E(IMPR)=66.419 E(VDW )=1645.373 E(ELEC)=-22730.176 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=32.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17976.229 grad(E)=0.495 E(BOND)=576.256 E(ANGL)=207.048 | | E(DIHE)=2224.125 E(IMPR)=66.481 E(VDW )=1645.627 E(ELEC)=-22730.753 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=32.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17976.776 grad(E)=0.446 E(BOND)=576.358 E(ANGL)=207.173 | | E(DIHE)=2224.099 E(IMPR)=66.404 E(VDW )=1646.210 E(ELEC)=-22731.966 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=32.788 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17976.796 grad(E)=0.535 E(BOND)=576.408 E(ANGL)=207.220 | | E(DIHE)=2224.094 E(IMPR)=66.442 E(VDW )=1646.345 E(ELEC)=-22732.242 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=32.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17977.158 grad(E)=0.807 E(BOND)=576.346 E(ANGL)=207.107 | | E(DIHE)=2224.113 E(IMPR)=66.558 E(VDW )=1647.071 E(ELEC)=-22733.284 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=32.747 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17977.213 grad(E)=0.577 E(BOND)=576.334 E(ANGL)=207.118 | | E(DIHE)=2224.107 E(IMPR)=66.428 E(VDW )=1646.877 E(ELEC)=-22733.009 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=32.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17977.695 grad(E)=0.440 E(BOND)=576.221 E(ANGL)=206.937 | | E(DIHE)=2224.052 E(IMPR)=66.422 E(VDW )=1647.427 E(ELEC)=-22733.683 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17977.707 grad(E)=0.509 E(BOND)=576.218 E(ANGL)=206.914 | | E(DIHE)=2224.042 E(IMPR)=66.466 E(VDW )=1647.531 E(ELEC)=-22733.808 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=32.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17978.160 grad(E)=0.459 E(BOND)=576.264 E(ANGL)=206.813 | | E(DIHE)=2223.951 E(IMPR)=66.491 E(VDW )=1648.062 E(ELEC)=-22734.649 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=32.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17978.175 grad(E)=0.546 E(BOND)=576.293 E(ANGL)=206.803 | | E(DIHE)=2223.932 E(IMPR)=66.545 E(VDW )=1648.179 E(ELEC)=-22734.830 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=32.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17978.646 grad(E)=0.460 E(BOND)=576.712 E(ANGL)=206.905 | | E(DIHE)=2223.962 E(IMPR)=66.291 E(VDW )=1648.805 E(ELEC)=-22736.183 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=32.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17978.646 grad(E)=0.462 E(BOND)=576.715 E(ANGL)=206.906 | | E(DIHE)=2223.962 E(IMPR)=66.291 E(VDW )=1648.808 E(ELEC)=-22736.188 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=32.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17979.090 grad(E)=0.393 E(BOND)=577.082 E(ANGL)=206.994 | | E(DIHE)=2223.966 E(IMPR)=66.186 E(VDW )=1649.205 E(ELEC)=-22737.375 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=32.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17979.148 grad(E)=0.540 E(BOND)=577.317 E(ANGL)=207.069 | | E(DIHE)=2223.969 E(IMPR)=66.215 E(VDW )=1649.411 E(ELEC)=-22737.976 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=32.683 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17979.463 grad(E)=0.682 E(BOND)=577.611 E(ANGL)=207.070 | | E(DIHE)=2224.016 E(IMPR)=66.174 E(VDW )=1649.968 E(ELEC)=-22739.148 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=32.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17979.514 grad(E)=0.476 E(BOND)=577.508 E(ANGL)=207.054 | | E(DIHE)=2224.003 E(IMPR)=66.093 E(VDW )=1649.815 E(ELEC)=-22738.831 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=32.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17979.921 grad(E)=0.324 E(BOND)=577.355 E(ANGL)=206.842 | | E(DIHE)=2224.045 E(IMPR)=66.018 E(VDW )=1650.082 E(ELEC)=-22739.108 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=32.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17980.032 grad(E)=0.434 E(BOND)=577.296 E(ANGL)=206.709 | | E(DIHE)=2224.083 E(IMPR)=66.056 E(VDW )=1650.318 E(ELEC)=-22739.344 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=32.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17980.524 grad(E)=0.458 E(BOND)=577.162 E(ANGL)=206.495 | | E(DIHE)=2224.204 E(IMPR)=66.067 E(VDW )=1650.712 E(ELEC)=-22740.024 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=32.683 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17980.532 grad(E)=0.522 E(BOND)=577.161 E(ANGL)=206.476 | | E(DIHE)=2224.222 E(IMPR)=66.098 E(VDW )=1650.772 E(ELEC)=-22740.125 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=32.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17980.762 grad(E)=0.794 E(BOND)=577.249 E(ANGL)=206.553 | | E(DIHE)=2224.307 E(IMPR)=66.299 E(VDW )=1651.269 E(ELEC)=-22741.333 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=32.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17980.856 grad(E)=0.484 E(BOND)=577.192 E(ANGL)=206.507 | | E(DIHE)=2224.276 E(IMPR)=66.104 E(VDW )=1651.092 E(ELEC)=-22740.910 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=32.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17981.232 grad(E)=0.373 E(BOND)=577.156 E(ANGL)=206.650 | | E(DIHE)=2224.294 E(IMPR)=66.089 E(VDW )=1651.374 E(ELEC)=-22741.678 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=32.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17981.283 grad(E)=0.506 E(BOND)=577.175 E(ANGL)=206.751 | | E(DIHE)=2224.304 E(IMPR)=66.158 E(VDW )=1651.525 E(ELEC)=-22742.081 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=32.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17981.645 grad(E)=0.535 E(BOND)=576.923 E(ANGL)=206.938 | | E(DIHE)=2224.363 E(IMPR)=66.142 E(VDW )=1651.968 E(ELEC)=-22742.829 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=32.665 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17981.654 grad(E)=0.460 E(BOND)=576.946 E(ANGL)=206.907 | | E(DIHE)=2224.355 E(IMPR)=66.107 E(VDW )=1651.909 E(ELEC)=-22742.731 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=32.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17982.059 grad(E)=0.323 E(BOND)=576.553 E(ANGL)=206.851 | | E(DIHE)=2224.392 E(IMPR)=65.956 E(VDW )=1652.264 E(ELEC)=-22742.869 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=32.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17982.108 grad(E)=0.421 E(BOND)=576.407 E(ANGL)=206.854 | | E(DIHE)=2224.411 E(IMPR)=65.946 E(VDW )=1652.441 E(ELEC)=-22742.935 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=32.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17982.508 grad(E)=0.433 E(BOND)=576.243 E(ANGL)=206.803 | | E(DIHE)=2224.350 E(IMPR)=65.870 E(VDW )=1652.905 E(ELEC)=-22743.405 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=32.561 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17982.509 grad(E)=0.455 E(BOND)=576.240 E(ANGL)=206.803 | | E(DIHE)=2224.347 E(IMPR)=65.877 E(VDW )=1652.929 E(ELEC)=-22743.429 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=32.558 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17982.789 grad(E)=0.633 E(BOND)=576.590 E(ANGL)=207.020 | | E(DIHE)=2224.219 E(IMPR)=66.036 E(VDW )=1653.349 E(ELEC)=-22744.691 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=32.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17982.817 grad(E)=0.477 E(BOND)=576.491 E(ANGL)=206.957 | | E(DIHE)=2224.248 E(IMPR)=65.941 E(VDW )=1653.251 E(ELEC)=-22744.400 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=32.514 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.171 grad(E)=0.341 E(BOND)=576.894 E(ANGL)=207.177 | | E(DIHE)=2224.227 E(IMPR)=65.855 E(VDW )=1653.536 E(ELEC)=-22745.528 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=32.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17983.179 grad(E)=0.391 E(BOND)=576.976 E(ANGL)=207.223 | | E(DIHE)=2224.223 E(IMPR)=65.871 E(VDW )=1653.587 E(ELEC)=-22745.722 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=32.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.518 grad(E)=0.306 E(BOND)=577.110 E(ANGL)=207.114 | | E(DIHE)=2224.238 E(IMPR)=65.848 E(VDW )=1653.762 E(ELEC)=-22746.235 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=32.505 | | 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= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.587 grad(E)=0.440 E(BOND)=577.262 E(ANGL)=207.075 | | E(DIHE)=2224.250 E(IMPR)=65.896 E(VDW )=1653.888 E(ELEC)=-22746.592 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=32.515 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17983.682 grad(E)=0.846 E(BOND)=577.269 E(ANGL)=206.755 | | E(DIHE)=2224.271 E(IMPR)=66.104 E(VDW )=1654.099 E(ELEC)=-22746.864 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=32.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17983.818 grad(E)=0.442 E(BOND)=577.242 E(ANGL)=206.878 | | E(DIHE)=2224.261 E(IMPR)=65.881 E(VDW )=1654.005 E(ELEC)=-22746.747 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=32.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17984.142 grad(E)=0.316 E(BOND)=577.063 E(ANGL)=206.696 | | E(DIHE)=2224.295 E(IMPR)=65.745 E(VDW )=1654.064 E(ELEC)=-22746.716 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=32.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17984.203 grad(E)=0.434 E(BOND)=576.992 E(ANGL)=206.606 | | E(DIHE)=2224.319 E(IMPR)=65.721 E(VDW )=1654.106 E(ELEC)=-22746.694 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=32.561 | | 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 =-17984.503 grad(E)=0.532 E(BOND)=577.025 E(ANGL)=206.724 | | E(DIHE)=2224.378 E(IMPR)=65.581 E(VDW )=1654.141 E(ELEC)=-22747.136 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=32.587 | | E(COUP)=0.000 E(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 =-17984.514 grad(E)=0.443 E(BOND)=577.009 E(ANGL)=206.698 | | E(DIHE)=2224.368 E(IMPR)=65.565 E(VDW )=1654.134 E(ELEC)=-22747.066 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=32.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17984.843 grad(E)=0.375 E(BOND)=577.233 E(ANGL)=206.945 | | E(DIHE)=2224.392 E(IMPR)=65.499 E(VDW )=1654.107 E(ELEC)=-22747.803 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=32.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17984.844 grad(E)=0.396 E(BOND)=577.251 E(ANGL)=206.963 | | E(DIHE)=2224.393 E(IMPR)=65.505 E(VDW )=1654.105 E(ELEC)=-22747.846 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=32.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.136 grad(E)=0.372 E(BOND)=577.280 E(ANGL)=206.943 | | E(DIHE)=2224.405 E(IMPR)=65.598 E(VDW )=1654.017 E(ELEC)=-22748.200 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=32.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17985.140 grad(E)=0.414 E(BOND)=577.291 E(ANGL)=206.945 | | E(DIHE)=2224.407 E(IMPR)=65.628 E(VDW )=1654.007 E(ELEC)=-22748.243 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=32.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.389 grad(E)=0.485 E(BOND)=577.038 E(ANGL)=206.785 | | E(DIHE)=2224.344 E(IMPR)=65.817 E(VDW )=1653.871 E(ELEC)=-22748.105 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=32.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17985.395 grad(E)=0.416 E(BOND)=577.064 E(ANGL)=206.801 | | E(DIHE)=2224.353 E(IMPR)=65.766 E(VDW )=1653.889 E(ELEC)=-22748.124 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=32.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.719 grad(E)=0.286 E(BOND)=576.757 E(ANGL)=206.660 | | E(DIHE)=2224.272 E(IMPR)=65.789 E(VDW )=1653.709 E(ELEC)=-22747.743 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=32.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17985.743 grad(E)=0.358 E(BOND)=576.673 E(ANGL)=206.628 | | E(DIHE)=2224.245 E(IMPR)=65.839 E(VDW )=1653.646 E(ELEC)=-22747.605 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=32.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.098 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.208 E(NOE)= 2.172 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.375 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.205 E(NOE)= 2.101 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 2 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 2 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 2 ========== set-i-atoms 95 PRO HA set-j-atoms 96 VAL HN R= 2.608 NOE= 0.00 (- 0.00/+ 2.46) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.832 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.182 E(NOE)= 1.649 ========== spectrum 1 restraint 15 ========== set-i-atoms 81 LEU HA set-j-atoms 81 LEU HB1 R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.892 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.849 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.095 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.145 E(NOE)= 1.045 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.098 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.208 E(NOE)= 2.172 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.505 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.185 E(NOE)= 1.706 ========== spectrum 1 restraint 177 ========== set-i-atoms 42 TRP HD1 set-j-atoms 46 LYS HB2 R= 4.301 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.389 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.149 E(NOE)= 1.104 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.615 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.165 E(NOE)= 1.353 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.802 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.331 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.715 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.465 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 588 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.528 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.168 E(NOE)= 1.417 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.841 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.375 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.205 E(NOE)= 2.101 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.167 E(NOE)= 1.388 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.750 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.120 E(NOE)= 0.726 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.558 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 793 ========== set-i-atoms 11 LYS HB1 11 LYS HB2 set-j-atoms 87 THR HG21 87 THR HG22 87 THR HG23 R= 4.954 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.154 E(NOE)= 1.180 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 22 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 22 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.239577E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.544 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.544262 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 23 CA | 23 C ) 1.465 1.525 -0.060 0.888 250.000 ( 85 C | 86 N ) 1.274 1.329 -0.055 0.747 250.000 ( 91 N | 91 CA ) 1.401 1.458 -0.057 0.801 250.000 ( 90 C | 91 N ) 1.276 1.329 -0.053 0.701 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190295E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 29 CB | 29 OG1 | 29 HG1 ) 104.341 109.500 -5.159 0.405 50.000 ( 34 HN | 34 N | 34 CA ) 113.727 119.237 -5.509 0.462 50.000 ( 34 CB | 34 CG | 34 HG ) 101.849 109.249 -7.399 0.834 50.000 ( 91 CA | 91 CB | 91 HB ) 102.331 108.278 -5.947 0.539 50.000 ( 95 N | 95 CA | 95 HA ) 117.770 111.098 6.672 0.678 50.000 ( 98 N | 98 CA | 98 C ) 102.992 111.140 -8.148 5.056 250.000 ( 99 C | 100 N | 100 CA ) 126.984 121.654 5.330 2.164 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 7 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04152 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 7.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.361 180.000 5.639 0.969 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.384 180.000 5.616 0.961 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.728 180.000 -5.272 0.847 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 171.677 180.000 8.323 2.110 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 173.321 180.000 6.679 1.359 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 173.324 180.000 6.676 1.358 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.473 180.000 6.527 1.298 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.659 180.000 -5.341 0.869 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -174.579 180.000 -5.421 0.895 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.300 180.000 -7.700 1.806 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 173.686 180.000 6.314 1.214 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.417 180.000 -5.583 0.950 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -173.328 180.000 -6.672 1.356 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -169.406 180.000 -10.594 3.419 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.203 180.000 7.797 1.852 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.564 180.000 -5.436 0.900 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.285 180.000 6.715 1.374 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.716 180.000 5.284 0.851 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.286 180.000 7.714 1.813 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -167.286 180.000 -12.714 4.924 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.492 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.49199 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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: 1586 atoms have been selected out of 4838 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4838 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 161321 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3462.210 grad(E)=2.809 E(BOND)=52.679 E(ANGL)=163.641 | | E(DIHE)=444.849 E(IMPR)=65.839 E(VDW )=-389.360 E(ELEC)=-3834.689 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=32.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1586 atoms have been selected out of 4838 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_12.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4838 current= 0 HEAP: maximum use= 2350832 current use= 822672 X-PLOR: total CPU time= 903.5100 s X-PLOR: entry time at 08:45:35 3-Feb-04 X-PLOR: exit time at 09:00:39 3-Feb-04